iterations/neb0_image05_iter59_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 10:23:24
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.456 0.226- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87
5 0.558 0.581 0.509- 57 1.10 56 1.10 55 1.11 12 1.85
6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.268 0.490 0.283- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.168 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.444 0.473 0.348- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.611 0.577 0.447- 21 1.64 22 1.65 5 1.85 4 1.87
13 0.645 0.727 0.442- 24 1.67 23 1.67 4 1.87 6 1.89
14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.572 0.322 0.366- 66 1.48 65 1.49 30 1.74 28 1.76
16 0.567 0.366 0.562- 68 1.49 67 1.50 29 1.70 28 1.77
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.354- 9 1.65 7 1.65
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.273- 41 0.97 8 1.67
21 0.600 0.586 0.340- 54 0.97 12 1.64
22 0.630 0.501 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.332- 61 0.97 13 1.67
24 0.692 0.771 0.456- 62 0.98 13 1.67
25 0.392 0.474 0.398- 10 1.74 9 1.75 11 1.75
26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.73
27 0.457 0.557 0.338- 50 1.02 51 1.02 10 1.73
28 0.592 0.371 0.454- 14 1.74 15 1.76 16 1.77
29 0.602 0.386 0.647- 69 1.02 70 1.03 16 1.70
30 0.606 0.258 0.328- 72 1.01 71 1.02 15 1.74
31 0.203 0.499 0.382- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.359 0.598 0.421- 9 1.50
44 0.473 0.430 0.405- 10 1.48
45 0.447 0.444 0.255- 10 1.51
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.491 0.613- 26 1.02
50 0.488 0.565 0.313- 27 1.02
51 0.454 0.583 0.397- 27 1.02
52 0.646 0.642 0.561- 4 1.10
53 0.687 0.626 0.478- 4 1.11
54 0.614 0.624 0.311- 21 0.97
55 0.561 0.580 0.582- 5 1.11
56 0.541 0.536 0.485- 5 1.10
57 0.538 0.625 0.489- 5 1.10
58 0.595 0.827 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.504- 24 0.98
63 0.648 0.417 0.340- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.48
67 0.529 0.415 0.569- 16 1.50
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.664- 29 1.02
70 0.629 0.356 0.662- 29 1.03
71 0.631 0.269 0.283- 30 1.02
72 0.615 0.219 0.367- 30 1.01
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)
0.214252380 0.527051470 0.323501020
0.266087120 0.396224650 0.276526230
0.136134330 0.455544190 0.225612650
0.651963660 0.640584300 0.488210150
0.558087870 0.581398590 0.508795720
0.596551150 0.775947690 0.487506110
0.268010240 0.489537380 0.282562160
0.167571480 0.535228780 0.243385540
0.358493010 0.539493280 0.358262850
0.444398710 0.472757460 0.347867710
0.373429560 0.421322020 0.482553290
0.611293390 0.576905000 0.446869610
0.645173410 0.726743960 0.442418090
0.637764040 0.422310740 0.437234880
0.571583150 0.321569440 0.365616060
0.567191270 0.366332510 0.561809700
0.280589440 0.520144380 0.183266760
0.306821790 0.511841510 0.354398970
0.191587990 0.562202560 0.149051080
0.132013000 0.595558130 0.272599500
0.600126150 0.585752450 0.340227380
0.630210430 0.500853250 0.465342360
0.639824140 0.715274010 0.332334950
0.692087620 0.770585280 0.456185240
0.391951220 0.474409420 0.397631890
0.344652590 0.459543110 0.568900330
0.457093630 0.556694130 0.338479810
0.591640610 0.370951620 0.454394420
0.602020320 0.385710120 0.647199060
0.606075330 0.257871260 0.327710440
0.202842780 0.498891730 0.382452520
0.222518510 0.577815800 0.347348960
0.255699450 0.542810180 0.153374940
0.260611720 0.372852900 0.342034540
0.297700150 0.376914670 0.249547770
0.239306510 0.379772810 0.231369410
0.109635470 0.462170030 0.175737590
0.120462550 0.438434650 0.287905210
0.158010860 0.415052920 0.202255840
0.172738920 0.584977360 0.106427470
0.103773270 0.582129240 0.298045390
0.374548700 0.559262110 0.269012770
0.358573160 0.597709650 0.420967730
0.472990680 0.430413830 0.404733970
0.446760590 0.444361230 0.254876390
0.341828320 0.371184970 0.444956400
0.413292150 0.387901780 0.522259660
0.312949920 0.476277340 0.557768950
0.360214030 0.490719740 0.612525080
0.488023960 0.565063470 0.312869780
0.453559900 0.582858060 0.396615170
0.645918090 0.642038250 0.560776470
0.687128810 0.625936630 0.477621560
0.614028080 0.623947310 0.311217940
0.560608760 0.580456010 0.582357920
0.541209870 0.535907240 0.485463290
0.538469060 0.625265680 0.489061100
0.595455860 0.826571790 0.458210040
0.598464550 0.782006350 0.560468290
0.564313030 0.752017970 0.472616370
0.647421080 0.752000970 0.292820350
0.692222610 0.803873820 0.503681610
0.648395450 0.417277100 0.340268040
0.676734950 0.401229490 0.491806550
0.530028600 0.289296580 0.399836130
0.563720240 0.364300010 0.286707350
0.529279800 0.415123850 0.569176000
0.549913410 0.296916530 0.572426910
0.608082080 0.434560840 0.663501060
0.629394910 0.356348520 0.661569210
0.630795800 0.268987520 0.283343710
0.615372070 0.219323270 0.367338820
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)
0.21425238 0.52705147 0.32350102
0.26608712 0.39622465 0.27652623
0.13613433 0.45554419 0.22561265
0.65196366 0.64058430 0.48821015
0.55808787 0.58139859 0.50879572
0.59655115 0.77594769 0.48750611
0.26801024 0.48953738 0.28256216
0.16757148 0.53522878 0.24338554
0.35849301 0.53949328 0.35826285
0.44439871 0.47275746 0.34786771
0.37342956 0.42132202 0.48255329
0.61129339 0.57690500 0.44686961
0.64517341 0.72674396 0.44241809
0.63776404 0.42231074 0.43723488
0.57158315 0.32156944 0.36561606
0.56719127 0.36633251 0.56180970
0.28058944 0.52014438 0.18326676
0.30682179 0.51184151 0.35439897
0.19158799 0.56220256 0.14905108
0.13201300 0.59555813 0.27259950
0.60012615 0.58575245 0.34022738
0.63021043 0.50085325 0.46534236
0.63982414 0.71527401 0.33233495
0.69208762 0.77058528 0.45618524
0.39195122 0.47440942 0.39763189
0.34465259 0.45954311 0.56890033
0.45709363 0.55669413 0.33847981
0.59164061 0.37095162 0.45439442
0.60202032 0.38571012 0.64719906
0.60607533 0.25787126 0.32771044
0.20284278 0.49889173 0.38245252
0.22251851 0.57781580 0.34734896
0.25569945 0.54281018 0.15337494
0.26061172 0.37285290 0.34203454
0.29770015 0.37691467 0.24954777
0.23930651 0.37977281 0.23136941
0.10963547 0.46217003 0.17573759
0.12046255 0.43843465 0.28790521
0.15801086 0.41505292 0.20225584
0.17273892 0.58497736 0.10642747
0.10377327 0.58212924 0.29804539
0.37454870 0.55926211 0.26901277
0.35857316 0.59770965 0.42096773
0.47299068 0.43041383 0.40473397
0.44676059 0.44436123 0.25487639
0.34182832 0.37118497 0.44495640
0.41329215 0.38790178 0.52225966
0.31294992 0.47627734 0.55776895
0.36021403 0.49071974 0.61252508
0.48802396 0.56506347 0.31286978
0.45355990 0.58285806 0.39661517
0.64591809 0.64203825 0.56077647
0.68712881 0.62593663 0.47762156
0.61402808 0.62394731 0.31121794
0.56060876 0.58045601 0.58235792
0.54120987 0.53590724 0.48546329
0.53846906 0.62526568 0.48906110
0.59545586 0.82657179 0.45821004
0.59846455 0.78200635 0.56046829
0.56431303 0.75201797 0.47261637
0.64742108 0.75200097 0.29282035
0.69222261 0.80387382 0.50368161
0.64839545 0.41727710 0.34026804
0.67673495 0.40122949 0.49180655
0.53002860 0.28929658 0.39983613
0.56372024 0.36430001 0.28670735
0.52927980 0.41512385 0.56917600
0.54991341 0.29691653 0.57242691
0.60808208 0.43456084 0.66350106
0.62939491 0.35634852 0.66156921
0.63079580 0.26898752 0.28334371
0.61537207 0.21932327 0.36733882
position of ions in cartesian coordinates (Angst):
6.42757140 10.54102940 4.85251530
7.98261360 7.92449300 4.14789345
4.08402990 9.11088380 3.38418975
19.55890980 12.81168600 7.32315225
16.74263610 11.62797180 7.63193580
17.89653450 15.51895380 7.31259165
8.04030720 9.79074760 4.23843240
5.02714440 10.70457560 3.65078310
10.75479030 10.78986560 5.37394275
13.33196130 9.45514920 5.21801565
11.20288680 8.42644040 7.23829935
18.33880170 11.53810000 6.70304415
19.35520230 14.53487920 6.63627135
19.13292120 8.44621480 6.55852320
17.14749450 6.43138880 5.48424090
17.01573810 7.32665020 8.42714550
8.41768320 10.40288760 2.74900140
9.20465370 10.23683020 5.31598455
5.74763970 11.24405120 2.23576620
3.96039000 11.91116260 4.08899250
18.00378450 11.71504900 5.10341070
18.90631290 10.01706500 6.98013540
19.19472420 14.30548020 4.98502425
20.76262860 15.41170560 6.84277860
11.75853660 9.48818840 5.96447835
10.33957770 9.19086220 8.53350495
13.71280890 11.13388260 5.07719715
17.74921830 7.41903240 6.81591630
18.06060960 7.71420240 9.70798590
18.18225990 5.15742520 4.91565660
6.08528340 9.97783460 5.73678780
6.67555530 11.55631600 5.21023440
7.67098350 10.85620360 2.30062410
7.81835160 7.45705800 5.13051810
8.93100450 7.53829340 3.74321655
7.17919530 7.59545620 3.47054115
3.28906410 9.24340060 2.63606385
3.61387650 8.76869300 4.31857815
4.74032580 8.30105840 3.03383760
5.18216760 11.69954720 1.59641205
3.11319810 11.64258480 4.47068085
11.23646100 11.18524220 4.03519155
10.75719480 11.95419300 6.31451595
14.18972040 8.60827660 6.07100955
13.40281770 8.88722460 3.82314585
10.25484960 7.42369940 6.67434600
12.39876450 7.75803560 7.83389490
9.38849760 9.52554680 8.36653425
10.80642090 9.81439480 9.18787620
14.64071880 11.30126940 4.69304670
13.60679700 11.65716120 5.94922755
19.37754270 12.84076500 8.41164705
20.61386430 12.51873260 7.16432340
18.42084240 12.47894620 4.66826910
16.81826280 11.60912020 8.73536880
16.23629610 10.71814480 7.28194935
16.15407180 12.50531360 7.33591650
17.86367580 16.53143580 6.87315060
17.95393650 15.64012700 8.40702435
16.92939090 15.04035940 7.08924555
19.42263240 15.04001940 4.39230525
20.76667830 16.07747640 7.55522415
19.45186350 8.34554200 5.10402060
20.30204850 8.02458980 7.37709825
15.90085800 5.78593160 5.99754195
16.91160720 7.28600020 4.30061025
15.87839400 8.30247700 8.53764000
16.49740230 5.93833060 8.58640365
18.24246240 8.69121680 9.95251590
18.88184730 7.12697040 9.92353815
18.92387400 5.37975040 4.25015565
18.46116210 4.38646540 5.51008230
--------------------------------------------------------------------------------------------------------
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 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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 2408
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447274E+04 (-0.4422427E+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 = 14577.64188914
-Hartree energ DENC = -20094.97431884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94939326
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04097530
eigenvalues EBANDS = -1105.23363387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27425717 eV
energy without entropy = 1447.23328187 energy(sigma->0) = 1447.26059873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216902E+04 (-0.1140078E+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 = 14577.64188914
-Hartree energ DENC = -20094.97431884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94939326
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05911504
eigenvalues EBANDS = -2322.15347875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.37255203 eV
energy without entropy = 230.31343699 energy(sigma->0) = 230.35284702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5946442E+03 (-0.5914628E+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 = 14577.64188914
-Hartree energ DENC = -20094.97431884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94939326
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02306974
eigenvalues EBANDS = -2916.76162596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.27164049 eV
energy without entropy = -364.29471023 energy(sigma->0) = -364.27933040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6886989E+02 (-0.6861234E+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 = 14577.64188914
-Hartree energ DENC = -20094.97431884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94939326
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02930638
eigenvalues EBANDS = -2985.63775738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.14153526 eV
energy without entropy = -433.17084164 energy(sigma->0) = -433.15130406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1560019E+01 (-0.1557257E+01)
number of electron 184.0000185 magnetization
augmentation part 8.2794891 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20094.97431884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94939326
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02979140
eigenvalues EBANDS = -2987.19826121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70155407 eV
energy without entropy = -434.73134547 energy(sigma->0) = -434.71148454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590894E+02 (-0.1493713E+02)
number of electron 184.0000157 magnetization
augmentation part 6.3800770 magnetization
Broyden mixing:
rms(total) = 0.20855E+01 rms(broyden)= 0.20848E+01
rms(prec ) = 0.21237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20523.93346871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24628896
PAW double counting = 10140.95565569 -9995.47025895
entropy T*S EENTRO = 0.02926001
eigenvalues EBANDS = -2532.50368151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79260977 eV
energy without entropy = -388.82186978 energy(sigma->0) = -388.80236311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3480292E+01 (-0.1288109E+01)
number of electron 184.0000155 magnetization
augmentation part 6.0914113 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20666.16777445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42575192
PAW double counting = 15060.70732358 -14915.93746913
entropy T*S EENTRO = 0.02062108
eigenvalues EBANDS = -2394.24436563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.31231791 eV
energy without entropy = -385.33293898 energy(sigma->0) = -385.31919160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1461832E+01 (-0.1992121E+00)
number of electron 184.0000155 magnetization
augmentation part 6.1848552 magnetization
Broyden mixing:
rms(total) = 0.42669E+00 rms(broyden)= 0.42665E+00
rms(prec ) = 0.44553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.2888 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20740.01878244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43086074
PAW double counting = 17295.85023333 -17151.29431935
entropy T*S EENTRO = 0.02272505
eigenvalues EBANDS = -2322.72479845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85048639 eV
energy without entropy = -383.87321144 energy(sigma->0) = -383.85806141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5704952E+00 (-0.7156588E-01)
number of electron 184.0000155 magnetization
augmentation part 6.1581157 magnetization
Broyden mixing:
rms(total) = 0.10565E+00 rms(broyden)= 0.10550E+00
rms(prec ) = 0.12610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.3206 1.0562 1.0562 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20824.45244538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63228746
PAW double counting = 18994.95677819 -18850.70521912
entropy T*S EENTRO = 0.03487953
eigenvalues EBANDS = -2241.62986664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27999122 eV
energy without entropy = -383.31487075 energy(sigma->0) = -383.29161773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4541861E-01 (-0.3044173E-01)
number of electron 184.0000154 magnetization
augmentation part 6.1460522 magnetization
Broyden mixing:
rms(total) = 0.91979E-01 rms(broyden)= 0.91801E-01
rms(prec ) = 0.10999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.2450 1.4039 1.0450 1.0450 0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20842.25686227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11635470
PAW double counting = 19062.21721547 -18917.93891789
entropy T*S EENTRO = 0.03349604
eigenvalues EBANDS = -2224.28945338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23457261 eV
energy without entropy = -383.26806865 energy(sigma->0) = -383.24573795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3178768E-01 (-0.1699727E-01)
number of electron 184.0000154 magnetization
augmentation part 6.1459837 magnetization
Broyden mixing:
rms(total) = 0.68324E-01 rms(broyden)= 0.68129E-01
rms(prec ) = 0.84226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.0948 2.0948 1.1411 1.1411 0.9082 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20856.22480145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32828757
PAW double counting = 19041.49691026 -18897.15926101
entropy T*S EENTRO = 0.04170146
eigenvalues EBANDS = -2210.56921649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20278493 eV
energy without entropy = -383.24448639 energy(sigma->0) = -383.21668542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3074454E-01 (-0.6068565E-02)
number of electron 184.0000154 magnetization
augmentation part 6.1453050 magnetization
Broyden mixing:
rms(total) = 0.36115E-01 rms(broyden)= 0.35960E-01
rms(prec ) = 0.50300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.5163 2.5163 1.0920 1.0920 0.9443 0.9443 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20877.01402881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68395956
PAW double counting = 19045.16518957 -18900.76263343
entropy T*S EENTRO = 0.04179806
eigenvalues EBANDS = -2190.16992008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17204039 eV
energy without entropy = -383.21383845 energy(sigma->0) = -383.18597308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1023259E-01 (-0.3251910E-02)
number of electron 184.0000154 magnetization
augmentation part 6.1426870 magnetization
Broyden mixing:
rms(total) = 0.29432E-01 rms(broyden)= 0.29363E-01
rms(prec ) = 0.38486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.5722 2.5722 1.0958 1.0958 0.8630 0.8630 0.6939 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20896.44380602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00932291
PAW double counting = 19041.92943523 -18897.49442265
entropy T*S EENTRO = 0.04320800
eigenvalues EBANDS = -2171.08914001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16180780 eV
energy without entropy = -383.20501580 energy(sigma->0) = -383.17621047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2453794E-02 (-0.7576377E-03)
number of electron 184.0000154 magnetization
augmentation part 6.1396030 magnetization
Broyden mixing:
rms(total) = 0.17099E-01 rms(broyden)= 0.17060E-01
rms(prec ) = 0.26498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
3.0260 2.5631 1.1648 1.1648 0.9298 0.9013 0.9013 0.6324 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20901.64807758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05509452
PAW double counting = 19026.66397395 -18882.22313877
entropy T*S EENTRO = 0.04099960
eigenvalues EBANDS = -2165.93670805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16426160 eV
energy without entropy = -383.20526119 energy(sigma->0) = -383.17792813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5348961E-02 (-0.4342314E-03)
number of electron 184.0000154 magnetization
augmentation part 6.1393533 magnetization
Broyden mixing:
rms(total) = 0.14851E-01 rms(broyden)= 0.14844E-01
rms(prec ) = 0.20935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
3.3984 2.5270 1.3104 1.3104 1.0917 0.8716 0.8716 0.8707 0.6242 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20913.06883816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17586492
PAW double counting = 19007.57891667 -18863.12322119
entropy T*S EENTRO = 0.04040608
eigenvalues EBANDS = -2154.65633361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16961056 eV
energy without entropy = -383.21001663 energy(sigma->0) = -383.18307925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9513998E-02 (-0.3686806E-03)
number of electron 184.0000154 magnetization
augmentation part 6.1383143 magnetization
Broyden mixing:
rms(total) = 0.88872E-02 rms(broyden)= 0.88753E-02
rms(prec ) = 0.13131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
4.1617 2.4753 1.9554 1.0393 1.0393 1.1182 1.0509 1.0509 0.6679 0.6679
0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20921.60951235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24703734
PAW double counting = 18993.43116504 -18848.97391606
entropy T*S EENTRO = 0.04040434
eigenvalues EBANDS = -2146.19789759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17912456 eV
energy without entropy = -383.21952889 energy(sigma->0) = -383.19259267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1080276E-01 (-0.2480858E-03)
number of electron 184.0000154 magnetization
augmentation part 6.1383652 magnetization
Broyden mixing:
rms(total) = 0.53280E-02 rms(broyden)= 0.53245E-02
rms(prec ) = 0.77627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
5.3453 2.5667 2.5667 1.1431 1.1431 0.9879 0.9879 1.1293 1.0181 0.6689
0.6689 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20929.31199690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28754834
PAW double counting = 18984.26810550 -18839.80695770
entropy T*S EENTRO = 0.04024978
eigenvalues EBANDS = -2138.55047108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18992732 eV
energy without entropy = -383.23017710 energy(sigma->0) = -383.20334391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1034830E-01 (-0.1269323E-03)
number of electron 184.0000154 magnetization
augmentation part 6.1387886 magnetization
Broyden mixing:
rms(total) = 0.43666E-02 rms(broyden)= 0.43631E-02
rms(prec ) = 0.54454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
5.7957 2.6990 2.4885 1.2306 1.2306 1.0050 1.0050 1.0435 0.9408 0.9408
0.3722 0.6347 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20933.81117427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30015101
PAW double counting = 18984.91644454 -18840.45491283
entropy T*S EENTRO = 0.04012755
eigenvalues EBANDS = -2134.07450635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20027562 eV
energy without entropy = -383.24040316 energy(sigma->0) = -383.21365147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4212412E-02 (-0.3235117E-04)
number of electron 184.0000154 magnetization
augmentation part 6.1386888 magnetization
Broyden mixing:
rms(total) = 0.44375E-02 rms(broyden)= 0.44318E-02
rms(prec ) = 0.52789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
5.8966 2.7865 2.4908 1.4154 1.4154 1.0166 1.0166 1.1379 1.0311 1.0311
0.3722 0.8324 0.6777 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20934.71021170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29936039
PAW double counting = 18987.08350841 -18842.62137900
entropy T*S EENTRO = 0.04018085
eigenvalues EBANDS = -2133.17954171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20448803 eV
energy without entropy = -383.24466888 energy(sigma->0) = -383.21788165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.6145263E-02 (-0.4016348E-04)
number of electron 184.0000154 magnetization
augmentation part 6.1383647 magnetization
Broyden mixing:
rms(total) = 0.19833E-02 rms(broyden)= 0.19791E-02
rms(prec ) = 0.26185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
6.8007 3.2058 2.2769 2.2769 1.2042 1.2042 1.0390 1.0390 1.0390 1.0390
0.9563 0.3722 0.8109 0.6757 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20935.39406710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29145622
PAW double counting = 18994.99770042 -18850.53500489
entropy T*S EENTRO = 0.03987439
eigenvalues EBANDS = -2132.49418706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21063329 eV
energy without entropy = -383.25050768 energy(sigma->0) = -383.22392476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3679838E-02 (-0.1787924E-04)
number of electron 184.0000154 magnetization
augmentation part 6.1382470 magnetization
Broyden mixing:
rms(total) = 0.17515E-02 rms(broyden)= 0.17500E-02
rms(prec ) = 0.20894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
7.3810 3.5777 2.3841 2.3841 1.1413 1.1413 1.1989 1.1989 1.0188 1.0188
0.9885 0.9885 0.3722 0.7994 0.6744 0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.01167827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28521730
PAW double counting = 18997.46074625 -18852.99713324
entropy T*S EENTRO = 0.03980181
eigenvalues EBANDS = -2131.87486172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21431313 eV
energy without entropy = -383.25411494 energy(sigma->0) = -383.22758040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1699136E-02 (-0.8017689E-05)
number of electron 184.0000154 magnetization
augmentation part 6.1383521 magnetization
Broyden mixing:
rms(total) = 0.81804E-03 rms(broyden)= 0.81591E-03
rms(prec ) = 0.11011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
7.6121 4.0636 2.4373 2.4373 1.1908 1.1908 1.2415 1.2415 1.0039 1.0039
1.1427 1.0001 1.0001 0.3722 0.8251 0.6741 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.21117856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28113683
PAW double counting = 18996.60206157 -18852.13820882
entropy T*S EENTRO = 0.03985436
eigenvalues EBANDS = -2131.67327238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21601227 eV
energy without entropy = -383.25586663 energy(sigma->0) = -383.22929705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1154757E-02 (-0.3766595E-05)
number of electron 184.0000154 magnetization
augmentation part 6.1382454 magnetization
Broyden mixing:
rms(total) = 0.64177E-03 rms(broyden)= 0.64113E-03
rms(prec ) = 0.81684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
8.0233 4.5379 2.6115 2.6115 1.6282 1.6282 1.1712 1.1712 1.0044 1.0044
1.1148 1.1148 0.3722 0.9018 0.9018 0.8867 0.6745 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.31996768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28037544
PAW double counting = 18996.92620529 -18852.46279789
entropy T*S EENTRO = 0.03978785
eigenvalues EBANDS = -2131.56436476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21716702 eV
energy without entropy = -383.25695487 energy(sigma->0) = -383.23042964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8127086E-03 (-0.3743622E-05)
number of electron 184.0000154 magnetization
augmentation part 6.1382982 magnetization
Broyden mixing:
rms(total) = 0.29964E-03 rms(broyden)= 0.29925E-03
rms(prec ) = 0.40173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7892
8.2470 5.0892 2.6028 2.6028 1.9800 1.1387 1.1387 1.3021 1.3021 1.0007
1.0007 1.1248 1.1248 0.3722 0.8879 0.8659 0.8659 0.6746 0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.38457007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27921396
PAW double counting = 18995.44639979 -18850.98293312
entropy T*S EENTRO = 0.03979166
eigenvalues EBANDS = -2131.49947669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21797973 eV
energy without entropy = -383.25777140 energy(sigma->0) = -383.23124362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1934508E-03 (-0.4223076E-06)
number of electron 184.0000154 magnetization
augmentation part 6.1382884 magnetization
Broyden mixing:
rms(total) = 0.23487E-03 rms(broyden)= 0.23454E-03
rms(prec ) = 0.31018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
8.4015 5.2961 2.8737 2.6002 1.7874 1.7874 1.1783 1.1783 0.3722 1.3155
0.9987 0.9987 1.1421 1.1421 0.6744 0.6744 1.0810 0.9038 0.9038 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.40505267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27922470
PAW double counting = 18995.45360331 -18850.99030878
entropy T*S EENTRO = 0.03979108
eigenvalues EBANDS = -2131.47902556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21817318 eV
energy without entropy = -383.25796426 energy(sigma->0) = -383.23143688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1673265E-03 (-0.6001392E-06)
number of electron 184.0000154 magnetization
augmentation part 6.1383005 magnetization
Broyden mixing:
rms(total) = 0.24241E-03 rms(broyden)= 0.24228E-03
rms(prec ) = 0.27604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
8.5865 5.6650 3.1481 2.5025 2.0506 2.0506 1.1212 1.1212 0.3722 0.9942
0.9942 1.1999 1.1999 1.1764 1.1764 0.6744 0.6744 0.8902 0.8902 0.9255
0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.42260086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27907326
PAW double counting = 18995.17531854 -18850.71196781
entropy T*S EENTRO = 0.03978058
eigenvalues EBANDS = -2131.46153897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21834051 eV
energy without entropy = -383.25812109 energy(sigma->0) = -383.23160070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5709573E-04 (-0.1907600E-06)
number of electron 184.0000154 magnetization
augmentation part 6.1382931 magnetization
Broyden mixing:
rms(total) = 0.16859E-03 rms(broyden)= 0.16856E-03
rms(prec ) = 0.19328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
8.5921 5.9050 3.3478 2.4067 2.4067 1.6122 1.4716 1.4716 1.1738 1.1738
0.3722 0.9982 0.9982 1.1673 1.1673 0.6745 0.6745 1.0516 0.9537 0.9537
0.8165 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.43478231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27917611
PAW double counting = 18995.30809444 -18850.84477844
entropy T*S EENTRO = 0.03977197
eigenvalues EBANDS = -2131.44947411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21839761 eV
energy without entropy = -383.25816957 energy(sigma->0) = -383.23165493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3924329E-04 (-0.2587259E-06)
number of electron 184.0000154 magnetization
augmentation part 6.1382743 magnetization
Broyden mixing:
rms(total) = 0.14821E-03 rms(broyden)= 0.14805E-03
rms(prec ) = 0.16370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
8.7131 6.1700 3.7352 2.5587 2.2530 2.1443 1.1295 1.1295 1.3525 1.3525
1.2032 1.2032 0.3722 1.0123 1.0123 1.1486 1.1486 0.6744 0.6744 0.8726
0.8726 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.44341490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27932728
PAW double counting = 18995.39527163 -18850.93199103
entropy T*S EENTRO = 0.03976448
eigenvalues EBANDS = -2131.44098905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21843685 eV
energy without entropy = -383.25820133 energy(sigma->0) = -383.23169168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2377508E-04 (-0.1087299E-06)
number of electron 184.0000154 magnetization
augmentation part 6.1382786 magnetization
Broyden mixing:
rms(total) = 0.11742E-03 rms(broyden)= 0.11738E-03
rms(prec ) = 0.12598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
8.7625 6.4875 4.0646 2.5917 2.5917 1.7881 1.7881 1.1317 1.1317 1.2185
1.2185 0.3722 1.0064 1.0064 1.1632 1.1632 0.6744 0.6744 1.0223 0.9794
0.9794 0.8766 0.8766 0.8204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.44809853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27923734
PAW double counting = 18995.37191686 -18850.90859938
entropy T*S EENTRO = 0.03976590
eigenvalues EBANDS = -2131.43627755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21846062 eV
energy without entropy = -383.25822653 energy(sigma->0) = -383.23171593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8357412E-05 (-0.5091766E-07)
number of electron 184.0000154 magnetization
augmentation part 6.1382786 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.64188914
-Hartree energ DENC = -20936.45060653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27927034
PAW double counting = 18995.38419916 -18850.92088311
entropy T*S EENTRO = 0.03976530
eigenvalues EBANDS = -2131.43380888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21846898 eV
energy without entropy = -383.25823428 energy(sigma->0) = -383.23172408
--------------------------------------------------------------------------------------------------------
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 -57.4969 2 -57.3675 3 -57.9198 4 -57.7109 5 -57.4986
6 -58.0482 7 -92.9888 8 -93.4442 9 -92.9539 10 -92.7117
11 -92.7531 12 -93.1413 13 -93.6306 14 -93.1495 15 -92.8595
16 -92.8779 17 -79.3267 18 -79.6462 19 -80.3634 20 -80.1760
21 -79.6671 22 -79.8171 23 -80.4818 24 -80.2822 25 -71.9209
26 -72.1974 27 -72.1198 28 -71.9586 29 -72.4932 30 -72.2776
31 -41.6526 32 -41.5450 33 -43.3681 34 -41.1552 35 -41.1160
36 -41.2197 37 -41.7349 38 -41.7717 39 -41.6946 40 -44.7255
41 -44.6506 42 -39.6542 43 -39.7506 44 -39.7345 45 -39.6663
46 -39.6615 47 -39.7634 48 -42.8263 49 -42.8980 50 -42.8019
51 -42.8527 52 -41.8492 53 -41.7114 54 -43.7890 55 -41.3538
56 -41.3482 57 -41.4044 58 -41.7937 59 -41.8260 60 -41.7649
61 -44.8052 62 -44.6564 63 -39.9317 64 -39.8658 65 -39.8564
66 -39.9445 67 -39.7063 68 -39.8942 69 -43.1326 70 -43.0478
71 -42.9509 72 -43.0608
E-fermi : -5.1543 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0298 2.00000
2 -24.9437 2.00000
3 -24.4856 2.00000
4 -24.3963 2.00000
5 -24.2762 2.00000
6 -24.0208 2.00000
7 -23.7335 2.00000
8 -23.4939 2.00000
9 -20.6328 2.00000
10 -20.5763 2.00000
11 -20.3853 2.00000
12 -20.2793 2.00000
13 -19.5263 2.00000
14 -19.4710 2.00000
15 -17.3039 2.00000
16 -17.1906 2.00000
17 -16.8340 2.00000
18 -16.6540 2.00000
19 -16.3988 2.00000
20 -16.2227 2.00000
21 -13.7207 2.00000
22 -13.5325 2.00000
23 -13.3995 2.00000
24 -13.1571 2.00000
25 -12.8169 2.00000
26 -12.7836 2.00000
27 -12.5473 2.00000
28 -12.4338 2.00000
29 -12.3596 2.00000
30 -12.0613 2.00000
31 -11.8460 2.00000
32 -11.5494 2.00000
33 -11.5432 2.00000
34 -11.3865 2.00000
35 -11.2407 2.00000
36 -11.2063 2.00000
37 -10.5940 2.00000
38 -10.4735 2.00000
39 -10.2889 2.00000
40 -10.1396 2.00000
41 -10.0340 2.00000
42 -9.8838 2.00000
43 -9.8300 2.00000
44 -9.7380 2.00000
45 -9.6795 2.00000
46 -9.6356 2.00000
47 -9.5094 2.00000
48 -9.5002 2.00000
49 -9.3762 2.00000
50 -9.3536 2.00000
51 -9.2502 2.00000
52 -9.2240 2.00000
53 -9.0763 2.00000
54 -9.0490 2.00000
55 -9.0091 2.00000
56 -8.8781 2.00000
57 -8.8076 2.00000
58 -8.6701 2.00000
59 -8.6402 2.00000
60 -8.5974 2.00000
61 -8.5067 2.00000
62 -8.3990 2.00000
63 -8.2493 2.00000
64 -8.1608 2.00000
65 -8.1216 2.00000
66 -8.0119 2.00000
67 -7.9046 2.00000
68 -7.8824 2.00000
69 -7.8509 2.00000
70 -7.7363 2.00000
71 -7.5602 2.00000
72 -7.5203 2.00000
73 -7.4660 2.00000
74 -7.3184 2.00000
75 -7.2503 2.00000
76 -7.1524 2.00000
77 -7.1191 2.00000
78 -6.9645 2.00000
79 -6.9447 2.00000
80 -6.8034 2.00000
81 -6.7979 2.00000
82 -6.6730 2.00000
83 -6.6643 2.00000
84 -6.5043 2.00000
85 -6.1438 2.00000
86 -6.0505 2.00000
87 -5.8824 2.00000
88 -5.7542 2.00019
89 -5.6030 2.00675
90 -5.4185 2.06842
91 -5.3256 2.00608
92 -5.2940 1.91856
93 -0.8481 -0.00000
94 -0.7229 -0.00000
95 -0.4360 -0.00000
96 -0.3179 -0.00000
97 -0.2109 -0.00000
98 -0.1370 -0.00000
99 -0.0554 -0.00000
100 0.0028 -0.00000
101 0.1663 -0.00000
102 0.2237 0.00000
103 0.2320 0.00000
104 0.3410 0.00000
105 0.3779 0.00000
106 0.3945 0.00000
107 0.5042 0.00000
108 0.5258 0.00000
109 0.5373 0.00000
110 0.5992 0.00000
111 0.6187 0.00000
112 0.6641 0.00000
113 0.6892 0.00000
114 0.7081 0.00000
115 0.7558 0.00000
116 0.7795 0.00000
117 0.8021 0.00000
118 0.8232 0.00000
119 0.8519 0.00000
120 0.8764 0.00000
121 0.8936 0.00000
122 0.9128 0.00000
123 0.9605 0.00000
124 1.0348 0.00000
125 1.0564 0.00000
126 1.0767 0.00000
127 1.1012 0.00000
128 1.1067 0.00000
129 1.1606 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.425
-0.004 -0.006 8.436 -0.003 0.005 -18.643 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.001 0.005 -18.634 0.003
0.003 0.004 0.005 -0.001 8.425 -0.010 0.003 -18.620
total augmentation occupancy for first ion, spin component: 1
7.296 -3.098 0.099 0.199 -0.037 0.015 0.031 -0.006
-3.098 1.343 -0.075 -0.158 0.035 -0.008 -0.018 0.004
0.099 -0.075 1.591 -0.001 -0.007 0.137 -0.003 0.005
0.199 -0.158 -0.001 1.591 0.005 -0.003 0.132 -0.001
-0.037 0.035 -0.007 0.005 1.611 0.005 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4837.92548 4167.45533 5572.24857 623.81937 -481.48151 1262.82255
Hartree 6823.96730 6290.61515 7821.86862 547.05555 -410.69181 1233.50940
E(xc) -723.82215 -724.21299 -724.11589 0.14869 -0.25271 -0.21597
Local -13647.76672-12448.94790-15366.44167 -1167.70641 872.41941 -2502.26599
n-local -65.41522 -61.46674 -62.91566 -0.49147 0.06537 -0.96598
augment 10.81128 10.23899 9.89026 -0.28435 1.44135 0.02381
Kinetic 2743.59140 2742.26964 2725.62055 -0.95647 16.99840 8.53821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9458763 -11.2857756 -11.0824803 1.5849139 -1.5015055 1.4460287
in kB -1.4145225 -2.0090904 -1.9728999 0.2821459 -0.2672976 0.2574216
external PRESSURE = -1.7988376 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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-.277E+02 -.566E+02 -.566E+02 0.288E+02 0.631E+02 0.583E+02 -.119E+01 -.674E+01 -.176E+01 0.128E-04 0.297E-04 0.262E-04
-.754E+02 0.568E+02 -.456E+02 0.804E+02 -.603E+02 0.470E+02 -.541E+01 0.394E+01 -.150E+01 0.310E-04 -.116E-04 0.103E-04
-.703E+02 0.117E+02 0.647E+02 0.753E+02 -.102E+02 -.693E+02 -.509E+01 -.152E+01 0.471E+01 0.916E-04 0.784E-04 -.592E-04
-.347E+02 0.846E+02 -.316E+02 0.367E+02 -.903E+02 0.359E+02 -.194E+01 0.561E+01 -.422E+01 0.267E-04 -.394E-04 0.106E-03
-----------------------------------------------------------------------------------------------
0.310E+02 -.518E+02 -.352E+02 0.455E-12 -.171E-12 0.199E-12 -.310E+02 0.518E+02 0.352E+02 0.130E-02 -.381E-03 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42757 10.54103 4.85252 0.043541 -0.007704 0.044380
7.98261 7.92449 4.14789 0.001696 0.005503 0.005717
4.08403 9.11088 3.38419 -0.021650 -0.002699 -0.009593
19.55891 12.81169 7.32315 -0.036174 0.145951 0.003908
16.74264 11.62797 7.63194 -0.096757 0.032473 0.144086
17.89653 15.51895 7.31259 0.055034 -0.011219 0.019337
8.04031 9.79075 4.23843 -0.136157 -0.087656 -0.064631
5.02714 10.70458 3.65078 -0.013603 0.070824 -0.050497
10.75479 10.78987 5.37394 -0.149737 -0.092165 0.045045
13.33196 9.45515 5.21802 -0.306901 -0.077260 -0.092982
11.20289 8.42644 7.23830 -0.114873 -0.004902 0.217696
18.33880 11.53810 6.70304 0.113251 -0.150241 0.267829
19.35520 14.53488 6.63627 0.034585 0.146402 -0.004363
19.13292 8.44621 6.55852 -0.067180 -0.055087 -0.039126
17.14749 6.43139 5.48424 0.210067 -0.272803 0.278146
17.01574 7.32665 8.42715 -0.572774 0.063162 -0.772323
8.41768 10.40289 2.74900 -0.078359 0.093803 -0.041037
9.20465 10.23683 5.31598 -0.085164 0.016593 0.054755
5.74764 11.24405 2.23577 0.063797 -0.083367 0.140477
3.96039 11.91116 4.08899 0.064468 0.000137 -0.064397
18.00378 11.71505 5.10341 -0.075133 -0.174628 -0.270820
18.90631 10.01706 6.98014 0.092520 -0.022458 -0.000222
19.19472 14.30548 4.98502 0.064732 -0.028301 -0.036721
20.76263 15.41171 6.84278 -0.083804 0.220498 0.184679
11.75854 9.48819 5.96448 0.068382 -0.005255 -0.112966
10.33958 9.19086 8.53350 -0.147910 0.047208 -0.163126
13.71281 11.13388 5.07720 0.394384 -0.030034 0.171277
17.74922 7.41903 6.81592 -0.002708 0.061629 0.197599
18.06061 7.71420 9.70799 0.984105 -0.007301 0.651977
18.18226 5.15743 4.91566 -0.037277 0.367953 -0.212316
6.08528 9.97783 5.73679 -0.018839 -0.017461 0.019311
6.67556 11.55632 5.21023 -0.013834 0.006579 -0.017789
7.67098 10.85620 2.30062 0.071760 -0.066210 0.048556
7.81835 7.45706 5.13052 0.009771 0.019048 -0.004233
8.93100 7.53829 3.74322 -0.006095 0.004127 0.016793
7.17920 7.59546 3.47054 0.002637 -0.009940 0.004062
3.28906 9.24340 2.63606 -0.038411 -0.009227 -0.032832
3.61388 8.76869 4.31858 -0.022177 -0.014381 0.030179
4.74033 8.30106 3.03384 0.031914 0.011560 -0.010355
5.18217 11.69955 1.59641 -0.078314 0.068774 -0.097391
3.11320 11.64258 4.47068 -0.091862 -0.018479 0.035857
11.23646 11.18524 4.03519 -0.112049 0.052026 -0.154160
10.75719 11.95419 6.31452 0.029178 -0.040544 -0.030767
14.18972 8.60828 6.07101 0.268162 -0.220585 0.212876
13.40282 8.88722 3.82315 -0.104391 0.082376 0.165492
10.25485 7.42370 6.67435 -0.004676 -0.023828 0.011099
12.39876 7.75804 7.83389 -0.017546 0.041918 -0.076067
9.38850 9.52555 8.36653 0.127832 -0.095824 -0.011836
10.80642 9.81439 9.18788 0.101717 -0.022779 -0.010227
14.64072 11.30127 4.69305 0.147214 0.352178 -0.153075
13.60680 11.65716 5.94923 0.171232 0.021789 -0.036861
19.37754 12.84076 8.41165 0.179552 0.068014 0.049188
20.61386 12.51873 7.16432 -0.164793 -0.019592 -0.016722
18.42084 12.47895 4.66827 0.077665 0.234814 -0.062448
16.81826 11.60912 8.73537 0.035679 -0.091761 -0.266727
16.23630 10.71814 7.28195 -0.417163 -0.008137 0.191587
16.15407 12.50531 7.33592 -0.121852 0.018813 0.001159
17.86368 16.53144 6.87315 0.051290 -0.095266 -0.003413
17.95394 15.64013 8.40702 0.018548 -0.026922 -0.023184
16.92939 15.04036 7.08925 0.083767 -0.041723 -0.010688
19.42263 15.04002 4.39231 -0.013538 -0.009621 0.068356
20.76668 16.07748 7.55522 0.016605 -0.164059 -0.215677
19.45186 8.34554 5.10402 0.052858 -0.016190 -0.047771
20.30205 8.02459 7.37710 0.036403 -0.110108 0.008210
15.90086 5.78593 5.99754 0.033826 0.072407 -0.036856
16.91161 7.28600 4.30061 -0.047047 0.102968 -0.137290
15.87839 8.30248 8.53764 0.129113 -0.091981 -0.019356
16.49740 5.93833 8.58640 0.060284 -0.041392 0.036716
18.24246 8.69122 9.95252 -0.053524 -0.278470 -0.051063
18.88185 7.12697 9.92354 -0.473056 0.377401 -0.104889
18.92387 5.37975 4.25016 -0.110895 -0.022953 0.086394
18.46116 4.38647 5.51008 0.008655 -0.136416 0.154057
-----------------------------------------------------------------------------------
total drift: 0.009334 -0.016124 0.000199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2184689820 eV
energy without entropy= -383.2582342819 energy(sigma->0) = -383.23172408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.182
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.494 0.013 2.179
5 0.673 1.512 0.017 2.202
6 0.671 1.498 0.017 2.185
7 0.667 0.963 0.336 1.967
8 0.673 0.961 0.318 1.952
9 0.680 0.967 0.270 1.918
10 0.684 0.991 0.239 1.914
11 0.678 0.979 0.234 1.891
12 0.669 0.976 0.347 1.991
13 0.671 0.952 0.314 1.937
14 0.673 0.965 0.275 1.913
15 0.678 0.975 0.231 1.885
16 0.680 0.984 0.240 1.903
17 1.243 2.949 0.010 4.202
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.959 0.010 4.212
22 1.234 2.980 0.004 4.218
23 1.241 2.953 0.010 4.204
24 1.246 2.938 0.010 4.194
25 0.973 2.201 0.006 3.180
26 0.964 2.227 0.014 3.205
27 0.976 2.220 0.015 3.211
28 0.974 2.185 0.006 3.165
29 0.962 2.236 0.013 3.212
30 0.964 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.150 0.001 0.000 0.150
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
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 0.150 0.006 0.000 0.157
55 0.160 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.159 0.004 0.000 0.163
70 0.157 0.004 0.000 0.161
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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): 673.240
User time (sec): 602.330
System time (sec): 70.910
Elapsed time (sec): 674.343
Maximum memory used (kb): 1292992.
Average memory used (kb): N/A
Minor page faults: 372424
Major page faults: 0
Voluntary context switches: 12566