iterations/neb0_image03_iter53_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 09:11:17
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73
15 0.578 0.320 0.376- 66 1.49 65 1.49 30 1.71 28 1.77
16 0.573 0.365 0.570- 68 1.48 67 1.49 28 1.74 29 1.77
17 0.274 0.523 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.343- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.499 0.475- 14 1.65 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.466- 14 1.73 16 1.74 15 1.77
29 0.609 0.385 0.659- 70 0.99 69 1.00 16 1.77
30 0.613 0.257 0.339- 71 1.02 72 1.03 15 1.71
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.502- 14 1.50
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.414 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.48
69 0.615 0.433 0.673- 29 1.00
70 0.635 0.356 0.672- 29 0.99
71 0.638 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 30 1.03
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)
0.207948180 0.528194720 0.313932390
0.259566320 0.397691960 0.265857750
0.129506550 0.457110400 0.215308650
0.653046490 0.638074170 0.498379230
0.557015660 0.579872920 0.502639190
0.602555210 0.774911200 0.498058100
0.261830750 0.490881030 0.272350510
0.161291970 0.536605050 0.233101560
0.353328100 0.540635190 0.348783060
0.441825980 0.475438500 0.347666540
0.367561260 0.423331010 0.472908060
0.613484650 0.574369590 0.451411510
0.650329340 0.724642110 0.453361970
0.643313760 0.421298680 0.447212220
0.578359910 0.319693960 0.376344050
0.572570180 0.365097670 0.570160560
0.273980850 0.522574980 0.173435020
0.301744950 0.511539380 0.342522980
0.185666970 0.562660350 0.138824620
0.126075630 0.597649030 0.261072050
0.609579230 0.582631850 0.342040170
0.633510380 0.499473850 0.475111000
0.646768960 0.713280810 0.342916950
0.697787070 0.766373690 0.469372670
0.387858310 0.477585750 0.390292120
0.338229770 0.460705250 0.558378280
0.462714690 0.555794260 0.351918460
0.598003810 0.369353090 0.465813210
0.609256010 0.384927030 0.658987310
0.612594250 0.257308350 0.338502170
0.196298350 0.499796230 0.372497630
0.215883940 0.579101310 0.337757140
0.248857920 0.544297010 0.143420090
0.254318770 0.374459670 0.331500370
0.291268180 0.378548650 0.239067590
0.232817530 0.380999400 0.220933600
0.103068370 0.463599880 0.165221360
0.113836830 0.439641320 0.277505540
0.151715020 0.416991340 0.191829650
0.166994570 0.585802120 0.095978870
0.097568580 0.585028830 0.286405060
0.369769050 0.560914390 0.259383030
0.351973680 0.599289610 0.410109720
0.466322420 0.423816280 0.400593580
0.443963280 0.457108060 0.251281410
0.336152350 0.374037110 0.432432700
0.407103590 0.388861740 0.511942490
0.306662840 0.477322490 0.546937910
0.354098180 0.491746360 0.602050430
0.487149080 0.569665610 0.308592080
0.467636820 0.578205360 0.411952260
0.648644310 0.639378460 0.571402210
0.687172920 0.619822310 0.485910390
0.622651340 0.624105380 0.319075160
0.556872500 0.571112450 0.574902850
0.535949860 0.541595280 0.471119840
0.541766180 0.629215240 0.489869470
0.601664140 0.825364030 0.468732420
0.604621810 0.780516420 0.571032440
0.570407820 0.750789600 0.483219250
0.653939680 0.750961310 0.304711110
0.697971960 0.801235620 0.514127300
0.654675090 0.416262400 0.350632580
0.682575380 0.400961110 0.502301980
0.536436370 0.288383930 0.409860840
0.570048350 0.362970320 0.297409810
0.535632770 0.414414480 0.578887670
0.556282130 0.295729490 0.583710250
0.614544890 0.432925390 0.673331510
0.635196280 0.355630650 0.671869110
0.637500730 0.268247950 0.294185300
0.622358900 0.218742350 0.379461690
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)
0.20794818 0.52819472 0.31393239
0.25956632 0.39769196 0.26585775
0.12950655 0.45711040 0.21530865
0.65304649 0.63807417 0.49837923
0.55701566 0.57987292 0.50263919
0.60255521 0.77491120 0.49805810
0.26183075 0.49088103 0.27235051
0.16129197 0.53660505 0.23310156
0.35332810 0.54063519 0.34878306
0.44182598 0.47543850 0.34766654
0.36756126 0.42333101 0.47290806
0.61348465 0.57436959 0.45141151
0.65032934 0.72464211 0.45336197
0.64331376 0.42129868 0.44721222
0.57835991 0.31969396 0.37634405
0.57257018 0.36509767 0.57016056
0.27398085 0.52257498 0.17343502
0.30174495 0.51153938 0.34252298
0.18566697 0.56266035 0.13882462
0.12607563 0.59764903 0.26107205
0.60957923 0.58263185 0.34204017
0.63351038 0.49947385 0.47511100
0.64676896 0.71328081 0.34291695
0.69778707 0.76637369 0.46937267
0.38785831 0.47758575 0.39029212
0.33822977 0.46070525 0.55837828
0.46271469 0.55579426 0.35191846
0.59800381 0.36935309 0.46581321
0.60925601 0.38492703 0.65898731
0.61259425 0.25730835 0.33850217
0.19629835 0.49979623 0.37249763
0.21588394 0.57910131 0.33775714
0.24885792 0.54429701 0.14342009
0.25431877 0.37445967 0.33150037
0.29126818 0.37854865 0.23906759
0.23281753 0.38099940 0.22093360
0.10306837 0.46359988 0.16522136
0.11383683 0.43964132 0.27750554
0.15171502 0.41699134 0.19182965
0.16699457 0.58580212 0.09597887
0.09756858 0.58502883 0.28640506
0.36976905 0.56091439 0.25938303
0.35197368 0.59928961 0.41010972
0.46632242 0.42381628 0.40059358
0.44396328 0.45710806 0.25128141
0.33615235 0.37403711 0.43243270
0.40710359 0.38886174 0.51194249
0.30666284 0.47732249 0.54693791
0.35409818 0.49174636 0.60205043
0.48714908 0.56966561 0.30859208
0.46763682 0.57820536 0.41195226
0.64864431 0.63937846 0.57140221
0.68717292 0.61982231 0.48591039
0.62265134 0.62410538 0.31907516
0.55687250 0.57111245 0.57490285
0.53594986 0.54159528 0.47111984
0.54176618 0.62921524 0.48986947
0.60166414 0.82536403 0.46873242
0.60462181 0.78051642 0.57103244
0.57040782 0.75078960 0.48321925
0.65393968 0.75096131 0.30471111
0.69797196 0.80123562 0.51412730
0.65467509 0.41626240 0.35063258
0.68257538 0.40096111 0.50230198
0.53643637 0.28838393 0.40986084
0.57004835 0.36297032 0.29740981
0.53563277 0.41441448 0.57888767
0.55628213 0.29572949 0.58371025
0.61454489 0.43292539 0.67333151
0.63519628 0.35563065 0.67186911
0.63750073 0.26824795 0.29418530
0.62235890 0.21874235 0.37946169
position of ions in cartesian coordinates (Angst):
6.23844540 10.56389440 4.70898585
7.78698960 7.95383920 3.98786625
3.88519650 9.14220800 3.22962975
19.59139470 12.76148340 7.47568845
16.71046980 11.59745840 7.53958785
18.07665630 15.49822400 7.47087150
7.85492250 9.81762060 4.08525765
4.83875910 10.73210100 3.49652340
10.59984300 10.81270380 5.23174590
13.25477940 9.50877000 5.21499810
11.02683780 8.46662020 7.09362090
18.40453950 11.48739180 6.77117265
19.50988020 14.49284220 6.80042955
19.29941280 8.42597360 6.70818330
17.35079730 6.39387920 5.64516075
17.17710540 7.30195340 8.55240840
8.21942550 10.45149960 2.60152530
9.05234850 10.23078760 5.13784470
5.57000910 11.25320700 2.08236930
3.78226890 11.95298060 3.91608075
18.28737690 11.65263700 5.13060255
19.00531140 9.98947700 7.12666500
19.40306880 14.26561620 5.14375425
20.93361210 15.32747380 7.04059005
11.63574930 9.55171500 5.85438180
10.14689310 9.21410500 8.37567420
13.88144070 11.11588520 5.27877690
17.94011430 7.38706180 6.98719815
18.27768030 7.69854060 9.88480965
18.37782750 5.14616700 5.07753255
5.88895050 9.99592460 5.58746445
6.47651820 11.58202620 5.06635710
7.46573760 10.88594020 2.15130135
7.62956310 7.48919340 4.97250555
8.73804540 7.57097300 3.58601385
6.98452590 7.61998800 3.31400400
3.09205110 9.27199760 2.47832040
3.41510490 8.79282640 4.16258310
4.55145060 8.33982680 2.87744475
5.00983710 11.71604240 1.43968305
2.92705740 11.70057660 4.29607590
11.09307150 11.21828780 3.89074545
10.55921040 11.98579220 6.15164580
13.98967260 8.47632560 6.00890370
13.31889840 9.14216120 3.76922115
10.08457050 7.48074220 6.48649050
12.21310770 7.77723480 7.67913735
9.19988520 9.54644980 8.20406865
10.62294540 9.83492720 9.03075645
14.61447240 11.39331220 4.62888120
14.02910460 11.56410720 6.17928390
19.45932930 12.78756920 8.57103315
20.61518760 12.39644620 7.28865585
18.67954020 12.48210760 4.78612740
16.70617500 11.42224900 8.62354275
16.07849580 10.83190560 7.06679760
16.25298540 12.58430480 7.34804205
18.04992420 16.50728060 7.03098630
18.13865430 15.61032840 8.56548660
17.11223460 15.01579200 7.24828875
19.61819040 15.01922620 4.57066665
20.93915880 16.02471240 7.71190950
19.64025270 8.32524800 5.25948870
20.47726140 8.01922220 7.53452970
16.09309110 5.76767860 6.14791260
17.10145050 7.25940640 4.46114715
16.06898310 8.28828960 8.68331505
16.68846390 5.91458980 8.75565375
18.43634670 8.65850780 10.09997265
19.05588840 7.11261300 10.07803665
19.12502190 5.36495900 4.41277950
18.67076700 4.37484700 5.69192535
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2393
Maximum index for augmentation-charges 1421 (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) : 0.1449098E+04 (-0.4419777E+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 = 14181.94049997
-Hartree energ DENC = -19699.54718168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84512173
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00041785
eigenvalues EBANDS = -1102.98958347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.09839089 eV
energy without entropy = 1449.09880874 energy(sigma->0) = 1449.09853017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224550E+04 (-0.1148517E+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 = 14181.94049997
-Hartree energ DENC = -19699.54718168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84512173
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04937634
eigenvalues EBANDS = -2327.58888073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.54888782 eV
energy without entropy = 224.49951148 energy(sigma->0) = 224.53242904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871666E+03 (-0.5838756E+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 = 14181.94049997
-Hartree energ DENC = -19699.54718168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84512173
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036320
eigenvalues EBANDS = -2914.73649855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.61774314 eV
energy without entropy = -362.64810634 energy(sigma->0) = -362.62786421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7081354E+02 (-0.7058631E+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 = 14181.94049997
-Hartree energ DENC = -19699.54718168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84512173
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03982104
eigenvalues EBANDS = -2985.55949473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43128148 eV
energy without entropy = -433.47110252 energy(sigma->0) = -433.44455516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589999E+01 (-0.1587344E+01)
number of electron 184.0000047 magnetization
augmentation part 8.2899822 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01
rms(prec ) = 0.44232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -19699.54718168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84512173
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03992886
eigenvalues EBANDS = -2987.14960115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02128008 eV
energy without entropy = -435.06120894 energy(sigma->0) = -435.03458970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601512E+02 (-0.1480664E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3933403 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20128.31629985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17541659
PAW double counting = 10120.07804859 -9974.58955964
entropy T*S EENTRO = 0.05556169
eigenvalues EBANDS = -2532.59153281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00615986 eV
energy without entropy = -389.06172155 energy(sigma->0) = -389.02468043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460495E+01 (-0.1353470E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1024169 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20270.97568292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37344998
PAW double counting = 15009.09006126 -14864.32414308
entropy T*S EENTRO = 0.03133753
eigenvalues EBANDS = -2393.92289323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54566490 eV
energy without entropy = -385.57700242 energy(sigma->0) = -385.55611074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1464503E+01 (-0.2389844E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1968686 magnetization
Broyden mixing:
rms(total) = 0.43858E+00 rms(broyden)= 0.43850E+00
rms(prec ) = 0.45823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.2463 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20344.08348207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.35379665
PAW double counting = 17204.42050345 -17059.86570084
entropy T*S EENTRO = 0.04306831
eigenvalues EBANDS = -2323.13155284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08116176 eV
energy without entropy = -384.12423008 energy(sigma->0) = -384.09551787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5348563E+00 (-0.1734182E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1715426 magnetization
Broyden mixing:
rms(total) = 0.14396E+00 rms(broyden)= 0.14379E+00
rms(prec ) = 0.16234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
2.2905 1.0809 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20425.36930757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48033487
PAW double counting = 18864.39157110 -18720.13887242
entropy T*S EENTRO = 0.02907325
eigenvalues EBANDS = -2245.12131024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54630545 eV
energy without entropy = -383.57537870 energy(sigma->0) = -383.55599654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9175453E-01 (-0.2459208E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1620865 magnetization
Broyden mixing:
rms(total) = 0.10261E+00 rms(broyden)= 0.10249E+00
rms(prec ) = 0.11977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.2909 1.1679 0.9051 0.8246 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20442.89933477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97701728
PAW double counting = 18964.05636456 -18819.78245946
entropy T*S EENTRO = 0.04530090
eigenvalues EBANDS = -2228.03364501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45455092 eV
energy without entropy = -383.49985182 energy(sigma->0) = -383.46965122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2509514E-01 (-0.1547364E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1588389 magnetization
Broyden mixing:
rms(total) = 0.94067E-01 rms(broyden)= 0.93883E-01
rms(prec ) = 0.11016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.2550 1.3049 1.0595 1.0595 0.8950 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20453.44537535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18763310
PAW double counting = 18982.79351309 -18838.48682597
entropy T*S EENTRO = 0.05136450
eigenvalues EBANDS = -2217.71197072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42945578 eV
energy without entropy = -383.48082028 energy(sigma->0) = -383.44657728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1204985E-01 (-0.1503364E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1618531 magnetization
Broyden mixing:
rms(total) = 0.10236E+00 rms(broyden)= 0.10205E+00
rms(prec ) = 0.11650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.2447 1.4561 1.0151 1.0151 0.7223 0.7223 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20465.89341581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39352799
PAW double counting = 18978.78312813 -18834.43334527
entropy T*S EENTRO = 0.05392096
eigenvalues EBANDS = -2205.50342750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41740593 eV
energy without entropy = -383.47132689 energy(sigma->0) = -383.43537959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2040530E-01 (-0.1695515E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1562807 magnetization
Broyden mixing:
rms(total) = 0.57786E-01 rms(broyden)= 0.57514E-01
rms(prec ) = 0.71583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
2.2682 1.3398 1.0859 1.0859 0.8869 0.5950 0.5950 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20471.49807594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51840206
PAW double counting = 18982.45144884 -18838.09452298
entropy T*S EENTRO = 0.05082720
eigenvalues EBANDS = -2200.00728538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39700064 eV
energy without entropy = -383.44782783 energy(sigma->0) = -383.41394303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2215650E-03 (-0.1099440E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1534799 magnetization
Broyden mixing:
rms(total) = 0.75577E-01 rms(broyden)= 0.75351E-01
rms(prec ) = 0.89385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.3087 2.3087 1.0867 1.0867 0.7545 0.7545 0.5639 0.3669 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20478.33990374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63239933
PAW double counting = 18980.90542485 -18836.53520038
entropy T*S EENTRO = 0.05048784
eigenvalues EBANDS = -2193.29219254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39677907 eV
energy without entropy = -383.44726691 energy(sigma->0) = -383.41360835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1647870E-01 (-0.2274803E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1547145 magnetization
Broyden mixing:
rms(total) = 0.40839E-01 rms(broyden)= 0.40517E-01
rms(prec ) = 0.49817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.7287 2.7287 1.0920 1.0920 0.8720 0.8720 0.9097 0.4642 0.3317 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20496.03000068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89365881
PAW double counting = 18953.30155871 -18808.88199906
entropy T*S EENTRO = 0.05092489
eigenvalues EBANDS = -2175.89664862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38030037 eV
energy without entropy = -383.43122527 energy(sigma->0) = -383.39727534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3075981E-03 (-0.1207849E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1530538 magnetization
Broyden mixing:
rms(total) = 0.34492E-01 rms(broyden)= 0.34482E-01
rms(prec ) = 0.40252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
3.2130 2.5270 1.0277 1.0277 1.1282 1.1282 0.9845 0.5536 0.5536 0.3422
0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20511.15269913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10217209
PAW double counting = 18933.13431577 -18788.68744706
entropy T*S EENTRO = 0.04976341
eigenvalues EBANDS = -2161.00891863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38060797 eV
energy without entropy = -383.43037138 energy(sigma->0) = -383.39719578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7992462E-02 (-0.9277071E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1505201 magnetization
Broyden mixing:
rms(total) = 0.24166E-01 rms(broyden)= 0.24005E-01
rms(prec ) = 0.29055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
3.5874 2.4723 1.1922 1.1922 1.1196 0.9814 0.9814 0.6990 0.6990 0.5070
0.3407 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20519.48027642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18599138
PAW double counting = 18922.39506710 -18777.94587531
entropy T*S EENTRO = 0.04865998
eigenvalues EBANDS = -2152.77437273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38860043 eV
energy without entropy = -383.43726041 energy(sigma->0) = -383.40482043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8295411E-02 (-0.3213667E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1497872 magnetization
Broyden mixing:
rms(total) = 0.17960E-01 rms(broyden)= 0.17916E-01
rms(prec ) = 0.21069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
3.8802 2.4479 1.7487 1.0818 1.0818 1.1505 1.1505 0.8555 0.6945 0.6945
0.5044 0.3407 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20525.78424383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23386730
PAW double counting = 18913.72460968 -18769.27122836
entropy T*S EENTRO = 0.04888240
eigenvalues EBANDS = -2146.53098859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39689585 eV
energy without entropy = -383.44577824 energy(sigma->0) = -383.41318998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9814267E-02 (-0.1403494E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1502591 magnetization
Broyden mixing:
rms(total) = 0.77823E-02 rms(broyden)= 0.77469E-02
rms(prec ) = 0.97869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
4.9182 2.5505 2.2354 1.3202 1.0120 1.0120 1.1048 1.1048 0.7426 0.7426
0.7401 0.5097 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20531.09930255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25399654
PAW double counting = 18907.98151305 -18763.52637437
entropy T*S EENTRO = 0.04902867
eigenvalues EBANDS = -2141.24777701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40671011 eV
energy without entropy = -383.45573878 energy(sigma->0) = -383.42305300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8359652E-02 (-0.1108411E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1504171 magnetization
Broyden mixing:
rms(total) = 0.77972E-02 rms(broyden)= 0.77704E-02
rms(prec ) = 0.91753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
5.8487 2.7240 2.4169 1.0776 1.0776 1.2266 1.1212 1.1212 0.8795 0.8795
0.7138 0.7138 0.5058 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20535.37281268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26658464
PAW double counting = 18904.18328428 -18759.72554809
entropy T*S EENTRO = 0.04930329
eigenvalues EBANDS = -2136.99808677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41506977 eV
energy without entropy = -383.46437305 energy(sigma->0) = -383.43150419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4999008E-02 (-0.5021774E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1504223 magnetization
Broyden mixing:
rms(total) = 0.39635E-02 rms(broyden)= 0.39519E-02
rms(prec ) = 0.47461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
6.1833 2.8495 2.4526 1.2039 1.1410 1.1410 1.1028 1.1028 0.9722 0.9722
0.7195 0.7195 0.7074 0.5076 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20537.00366564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26819163
PAW double counting = 18905.95375647 -18761.49574185
entropy T*S EENTRO = 0.04908693
eigenvalues EBANDS = -2135.37390189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42006877 eV
energy without entropy = -383.46915570 energy(sigma->0) = -383.43643108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4100736E-02 (-0.1467924E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1501494 magnetization
Broyden mixing:
rms(total) = 0.26101E-02 rms(broyden)= 0.26049E-02
rms(prec ) = 0.32040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
6.8505 3.2802 2.2662 2.2662 1.0528 1.0528 1.2054 1.2054 1.0310 1.0310
0.7237 0.7237 0.8439 0.7629 0.5070 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20537.65369804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26567384
PAW double counting = 18910.18127846 -18765.72406896
entropy T*S EENTRO = 0.04904910
eigenvalues EBANDS = -2134.72460948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42416951 eV
energy without entropy = -383.47321861 energy(sigma->0) = -383.44051921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5114181E-02 (-0.3243046E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1501768 magnetization
Broyden mixing:
rms(total) = 0.15098E-02 rms(broyden)= 0.14996E-02
rms(prec ) = 0.18140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
7.4357 3.6210 2.3877 2.3877 1.0610 1.0610 1.0399 1.0399 1.1677 1.1677
1.1123 0.7413 0.7413 0.7611 0.7611 0.5069 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.30821876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25654015
PAW double counting = 18914.88650930 -18770.42871480
entropy T*S EENTRO = 0.04902474
eigenvalues EBANDS = -2134.06662988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42928369 eV
energy without entropy = -383.47830843 energy(sigma->0) = -383.44562527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1397272E-02 (-0.6163689E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1501658 magnetization
Broyden mixing:
rms(total) = 0.23786E-02 rms(broyden)= 0.23764E-02
rms(prec ) = 0.26217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
7.6258 3.8262 2.4591 2.4591 1.0739 1.0739 1.3320 1.0321 1.0321 1.1335
1.1335 0.9575 0.9575 0.3406 0.3406 0.7177 0.7177 0.5071 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.49054848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25470366
PAW double counting = 18915.07356254 -18770.61551875
entropy T*S EENTRO = 0.04905741
eigenvalues EBANDS = -2133.88414292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43068096 eV
energy without entropy = -383.47973837 energy(sigma->0) = -383.44703343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1025358E-02 (-0.4381673E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1500836 magnetization
Broyden mixing:
rms(total) = 0.10462E-02 rms(broyden)= 0.10368E-02
rms(prec ) = 0.12155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
7.8373 4.4906 2.5376 2.5376 1.6513 1.0475 1.0475 1.2034 1.2034 1.0945
1.0945 1.0146 1.0146 0.3406 0.3406 0.7205 0.7205 0.5070 0.7817 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.53461682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25279853
PAW double counting = 18914.25583182 -18769.79774965
entropy T*S EENTRO = 0.04900603
eigenvalues EBANDS = -2133.83918180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43170632 eV
energy without entropy = -383.48071235 energy(sigma->0) = -383.44804166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5760178E-03 (-0.2524460E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1500413 magnetization
Broyden mixing:
rms(total) = 0.91985E-03 rms(broyden)= 0.91922E-03
rms(prec ) = 0.10369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
8.1741 4.7363 2.5704 2.5704 1.6107 1.6107 1.0332 1.0332 0.3406 0.3406
1.0529 1.0529 0.9524 0.9524 1.0881 0.5070 0.7214 0.7214 0.8848 0.8848
0.7149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.57847643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25210551
PAW double counting = 18913.98392147 -18769.52597388
entropy T*S EENTRO = 0.04900264
eigenvalues EBANDS = -2133.79506722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43228234 eV
energy without entropy = -383.48128498 energy(sigma->0) = -383.44861655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1550780E-03 (-0.4172255E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1500325 magnetization
Broyden mixing:
rms(total) = 0.84726E-03 rms(broyden)= 0.84714E-03
rms(prec ) = 0.95642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
8.3060 5.2541 2.6694 2.6694 1.8906 1.8906 1.0739 1.0739 1.1782 1.0470
1.0470 1.1156 1.1156 0.3406 0.3406 0.9375 0.9375 0.7216 0.7216 0.5070
0.8299 0.7066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.59689089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25177195
PAW double counting = 18913.76321625 -18769.30522772
entropy T*S EENTRO = 0.04900368
eigenvalues EBANDS = -2133.77651626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43243742 eV
energy without entropy = -383.48144110 energy(sigma->0) = -383.44877198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2249059E-03 (-0.1194584E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1500958 magnetization
Broyden mixing:
rms(total) = 0.72959E-03 rms(broyden)= 0.72396E-03
rms(prec ) = 0.82489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
8.4490 5.3202 2.8144 2.5376 2.0616 2.0616 1.0552 1.0552 1.1450 1.0315
1.0315 1.0923 1.0923 0.3406 0.3406 0.9229 0.9229 0.9080 0.7201 0.7201
0.5070 0.7454 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.61681999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25153317
PAW double counting = 18913.44739050 -18768.98940659
entropy T*S EENTRO = 0.04906693
eigenvalues EBANDS = -2133.75663191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43266232 eV
energy without entropy = -383.48172925 energy(sigma->0) = -383.44901796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3555263E-04 (-0.2502520E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1500904 magnetization
Broyden mixing:
rms(total) = 0.61787E-03 rms(broyden)= 0.61770E-03
rms(prec ) = 0.69295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
8.5606 5.6653 3.1560 2.4954 2.0115 1.4808 1.4808 1.1001 1.1001 1.3507
1.0166 1.0166 0.9483 0.9483 1.0501 1.0501 0.3406 0.3406 0.7218 0.7218
0.5070 0.8221 0.8221 0.6699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.62832263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25165205
PAW double counting = 18913.58366918 -18769.12571076
entropy T*S EENTRO = 0.04905482
eigenvalues EBANDS = -2133.74524610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43269787 eV
energy without entropy = -383.48175269 energy(sigma->0) = -383.44904948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5243595E-04 (-0.1845362E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1500737 magnetization
Broyden mixing:
rms(total) = 0.26351E-03 rms(broyden)= 0.26229E-03
rms(prec ) = 0.29570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
8.6043 5.9511 3.3167 2.4594 2.4594 1.7081 1.7081 1.1266 1.1266 1.1186
1.1186 1.1258 1.1258 0.9569 0.9569 0.3406 0.3406 0.9869 0.9179 0.9179
0.7212 0.7212 0.5070 0.7661 0.6793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.63409238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25166824
PAW double counting = 18913.39693114 -18768.93899416
entropy T*S EENTRO = 0.04903785
eigenvalues EBANDS = -2133.73950656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43275031 eV
energy without entropy = -383.48178816 energy(sigma->0) = -383.44909626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3658958E-04 (-0.1753465E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1500653 magnetization
Broyden mixing:
rms(total) = 0.20311E-03 rms(broyden)= 0.20185E-03
rms(prec ) = 0.21999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
8.6416 6.1790 3.7067 2.5419 2.4528 1.7997 1.7997 1.1722 1.1722 1.0683
1.0683 0.3406 0.3406 1.1235 1.1235 0.9589 0.9589 1.0404 0.9436 0.9436
0.5070 0.7208 0.7208 0.7915 0.7915 0.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.64478541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25173528
PAW double counting = 18913.39199868 -18768.93408130
entropy T*S EENTRO = 0.04902757
eigenvalues EBANDS = -2133.72888729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43278690 eV
energy without entropy = -383.48181447 energy(sigma->0) = -383.44912942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1796060E-04 (-0.6239097E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1500696 magnetization
Broyden mixing:
rms(total) = 0.11537E-03 rms(broyden)= 0.11500E-03
rms(prec ) = 0.12517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
8.7139 6.3419 3.8444 2.4829 2.4829 1.8256 1.8256 1.3615 1.3615 1.0829
1.0829 0.3406 0.3406 0.9810 0.9810 0.9861 0.9861 1.0807 1.0807 1.0348
1.0348 0.5070 0.7207 0.7207 0.8009 0.8009 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.65096569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25175964
PAW double counting = 18913.38480802 -18768.92688528
entropy T*S EENTRO = 0.04903117
eigenvalues EBANDS = -2133.72275829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43280486 eV
energy without entropy = -383.48183603 energy(sigma->0) = -383.44914858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9187361E-05 (-0.5594808E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1500696 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.94049997
-Hartree energ DENC = -20538.65416060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25176203
PAW double counting = 18913.43415650 -18768.97623571
entropy T*S EENTRO = 0.04903280
eigenvalues EBANDS = -2133.71957464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43281405 eV
energy without entropy = -383.48184685 energy(sigma->0) = -383.44915831
--------------------------------------------------------------------------------------------------------
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 -57.5514 2 -57.3881 3 -57.9519 4 -57.6503 5 -57.5753
6 -58.0469 7 -93.0296 8 -93.4936 9 -93.0618 10 -92.7830
11 -92.7785 12 -93.1765 13 -93.5889 14 -93.1295 15 -92.8468
16 -92.9019 17 -79.3352 18 -79.7085 19 -80.4137 20 -80.2179
21 -79.5580 22 -79.7768 23 -80.5118 24 -80.2921 25 -71.9905
26 -72.2308 27 -72.2398 28 -71.9619 29 -72.2024 30 -72.3310
31 -41.6823 32 -41.5813 33 -43.3930 34 -41.1881 35 -41.1417
36 -41.2556 37 -41.7577 38 -41.7852 39 -41.7137 40 -44.7403
41 -44.6620 42 -39.7700 43 -39.7585 44 -39.7080 45 -39.7678
46 -39.7009 47 -39.7955 48 -42.9163 49 -42.9119 50 -42.8985
51 -42.9632 52 -41.7804 53 -41.6978 54 -43.5967 55 -41.4179
56 -41.3482 57 -41.4493 58 -41.8325 59 -41.8627 60 -41.8051
61 -44.8260 62 -44.7485 63 -39.9448 64 -39.7882 65 -39.8701
66 -39.8599 67 -39.8415 68 -39.9507 69 -43.1429 70 -43.1915
71 -42.9848 72 -42.9578
E-fermi : -5.2036 XC(G=0): -1.0347 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0684 2.00000
2 -24.9880 2.00000
3 -24.5178 2.00000
4 -24.4291 2.00000
5 -24.1662 2.00000
6 -24.0429 2.00000
7 -23.6486 2.00000
8 -23.5112 2.00000
9 -20.5341 2.00000
10 -20.5263 2.00000
11 -20.3628 2.00000
12 -20.3275 2.00000
13 -19.5939 2.00000
14 -19.5570 2.00000
15 -17.3111 2.00000
16 -17.2077 2.00000
17 -16.8267 2.00000
18 -16.6780 2.00000
19 -16.4173 2.00000
20 -16.2494 2.00000
21 -13.7157 2.00000
22 -13.5756 2.00000
23 -13.3725 2.00000
24 -13.2283 2.00000
25 -12.8180 2.00000
26 -12.7881 2.00000
27 -12.5614 2.00000
28 -12.4870 2.00000
29 -12.3052 2.00000
30 -12.1272 2.00000
31 -11.7297 2.00000
32 -11.6169 2.00000
33 -11.5642 2.00000
34 -11.3779 2.00000
35 -11.3275 2.00000
36 -11.2795 2.00000
37 -10.5504 2.00000
38 -10.5272 2.00000
39 -10.2619 2.00000
40 -10.1630 2.00000
41 -10.0213 2.00000
42 -9.9063 2.00000
43 -9.8623 2.00000
44 -9.7680 2.00000
45 -9.6795 2.00000
46 -9.6370 2.00000
47 -9.5346 2.00000
48 -9.5055 2.00000
49 -9.4528 2.00000
50 -9.3689 2.00000
51 -9.3020 2.00000
52 -9.1721 2.00000
53 -9.1300 2.00000
54 -9.0826 2.00000
55 -9.0661 2.00000
56 -8.9349 2.00000
57 -8.8032 2.00000
58 -8.7052 2.00000
59 -8.6298 2.00000
60 -8.6142 2.00000
61 -8.4899 2.00000
62 -8.4514 2.00000
63 -8.2444 2.00000
64 -8.1908 2.00000
65 -8.1086 2.00000
66 -8.0543 2.00000
67 -7.9446 2.00000
68 -7.9008 2.00000
69 -7.8653 2.00000
70 -7.7755 2.00000
71 -7.6023 2.00000
72 -7.4681 2.00000
73 -7.4619 2.00000
74 -7.3349 2.00000
75 -7.2384 2.00000
76 -7.1304 2.00000
77 -7.0796 2.00000
78 -6.9996 2.00000
79 -6.8864 2.00000
80 -6.8407 2.00000
81 -6.7973 2.00000
82 -6.7209 2.00000
83 -6.7053 2.00000
84 -6.5456 2.00000
85 -6.1126 2.00000
86 -6.0515 2.00000
87 -5.9324 2.00000
88 -5.8906 2.00001
89 -5.4159 2.06080
90 -5.3858 2.02657
91 -5.3710 1.99789
92 -5.3422 1.91472
93 -0.8404 -0.00000
94 -0.7499 -0.00000
95 -0.3876 -0.00000
96 -0.3379 -0.00000
97 -0.2053 -0.00000
98 -0.1164 -0.00000
99 -0.0435 -0.00000
100 -0.0252 -0.00000
101 0.1530 0.00000
102 0.2435 0.00000
103 0.2796 0.00000
104 0.3359 0.00000
105 0.3774 0.00000
106 0.4003 0.00000
107 0.5067 0.00000
108 0.5236 0.00000
109 0.5469 0.00000
110 0.6105 0.00000
111 0.6292 0.00000
112 0.6559 0.00000
113 0.6732 0.00000
114 0.7045 0.00000
115 0.7512 0.00000
116 0.7686 0.00000
117 0.8008 0.00000
118 0.8147 0.00000
119 0.8333 0.00000
120 0.8474 0.00000
121 0.9005 0.00000
122 0.9231 0.00000
123 0.9270 0.00000
124 1.0451 0.00000
125 1.0541 0.00000
126 1.0823 0.00000
127 1.0858 0.00000
128 1.1148 0.00000
129 1.1650 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.102 0.201 -0.041 0.015 0.031 -0.007
-3.076 1.331 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.005 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5004.11101 3845.21065 5332.60608 622.09575 -450.88368 1341.83663
Hartree 6993.27679 5969.03518 7576.34541 530.15168 -380.16310 1306.56196
E(xc) -723.88530 -724.13655 -723.97493 0.26364 -0.27606 -0.06336
Local -13988.71526-11801.61473-14877.53244 -1146.41651 809.88504 -2652.00819
n-local -65.86636 -63.02066 -64.66200 -0.40562 -0.55000 -2.68277
augment 10.98208 10.16067 10.08363 -0.27196 1.46978 0.04273
Kinetic 2746.88667 2741.61721 2722.59498 -5.79337 20.43981 5.77864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4476344 -9.9854877 -11.7765365 -0.3763960 -0.0782059 -0.5343570
in kB -1.8598848 -1.7776136 -2.0964555 -0.0670059 -0.0139222 -0.0951261
external PRESSURE = -1.9113180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.958E+02 -.314E+02 -.107E+03 -.946E+02 0.300E+02 0.103E+03 -.114E+01 0.140E+01 0.329E+01 -.793E-05 -.427E-05 0.281E-04
0.556E+02 0.183E+03 0.259E+02 -.552E+02 -.180E+03 -.256E+02 -.276E+00 -.306E+01 -.308E+00 0.376E-04 -.466E-04 -.663E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.248E+02 -.169E+01 -.257E+01 -.241E+00 -.454E-05 0.221E-04 0.433E-05
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0.787E+02 -.572E+02 -.946E+02 -.758E+02 0.568E+02 0.935E+02 -.300E+01 0.531E+00 0.101E+01 -.129E-03 -.265E-04 -.519E-04
0.543E+02 -.149E+03 -.621E+02 -.521E+02 0.147E+03 0.608E+02 -.222E+01 0.168E+01 0.126E+01 -.471E-04 -.168E-03 0.720E-04
0.814E+02 0.540E+02 -.182E+01 -.837E+02 -.559E+02 0.328E+00 0.206E+01 0.181E+01 0.135E+01 -.197E-04 -.405E-04 -.353E-04
0.115E+03 0.232E+02 -.206E+02 -.115E+03 -.260E+02 0.223E+02 0.926E-01 0.282E+01 -.172E+01 -.121E-04 -.152E-04 0.134E-04
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0.546E+02 0.961E+02 0.847E+02 -.564E+02 -.968E+02 -.868E+02 0.163E+01 0.108E+01 0.235E+01 -.291E-03 0.457E-03 0.215E-03
0.773E+02 0.109E+03 -.105E+03 -.789E+02 -.110E+03 0.106E+03 0.229E+01 0.676E+00 -.132E+00 0.362E-03 0.154E-03 0.416E-03
-.879E+02 -.581E+02 0.263E+03 0.123E+03 0.535E+02 -.274E+03 -.353E+02 0.461E+01 0.111E+02 0.664E-04 -.293E-04 -.571E-04
0.700E+02 -.574E+02 -.102E+03 -.763E+02 0.548E+02 0.119E+03 0.657E+01 0.271E+01 -.173E+02 0.782E-04 0.121E-03 -.226E-03
0.622E+02 -.113E+03 0.243E+03 -.282E+02 0.104E+03 -.241E+03 -.340E+02 0.873E+01 -.146E+01 0.880E-04 -.128E-03 -.314E-04
0.231E+03 -.229E+03 -.540E+02 -.215E+03 0.262E+03 0.463E+02 -.161E+02 -.333E+02 0.775E+01 0.500E-04 -.898E-04 0.116E-03
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-.306E+03 -.172E+03 -.282E+02 0.333E+03 0.159E+03 0.475E+01 -.265E+02 0.138E+02 0.234E+02 -.960E-04 -.299E-03 -.971E-04
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0.946E+02 0.421E+02 -.202E+03 -.935E+02 -.577E+02 0.206E+03 -.108E+01 0.157E+02 -.351E+01 0.156E-03 0.251E-03 -.878E-04
0.715E+00 -.123E+03 0.701E+02 -.152E+02 0.124E+03 -.760E+02 0.146E+02 -.794E+00 0.591E+01 -.883E-04 0.251E-03 -.235E-03
-.368E+02 0.127E+03 0.869E+00 0.361E+02 -.128E+03 -.113E+01 0.564E+00 0.653E+00 -.135E+00 0.588E-04 0.217E-03 0.484E-03
-.638E+02 0.785E+02 -.206E+03 0.497E+02 -.840E+02 0.209E+03 0.123E+02 0.499E+01 -.512E+01 -.135E-03 0.167E-04 0.133E-03
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0.435E+02 0.275E+02 -.720E+02 -.451E+02 -.302E+02 0.763E+02 0.163E+01 0.268E+01 -.423E+01 -.178E-04 0.486E-05 0.253E-04
0.831E+01 -.739E+02 -.424E+02 -.717E+01 0.788E+02 0.442E+02 -.114E+01 -.485E+01 -.175E+01 -.440E-05 0.250E-05 0.190E-04
0.441E+02 -.490E+02 0.766E+02 -.502E+02 0.526E+02 -.805E+02 0.607E+01 -.361E+01 0.387E+01 -.351E-04 0.214E-04 -.462E-04
0.262E+02 0.632E+02 -.495E+02 -.269E+02 -.655E+02 0.544E+02 0.730E+00 0.232E+01 -.481E+01 0.513E-05 -.201E-04 -.910E-05
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0.491E+02 0.581E+02 0.412E+02 -.530E+02 -.598E+02 -.445E+02 0.387E+01 0.168E+01 0.330E+01 0.135E-04 -.183E-04 -.183E-04
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0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 -.285E-05 0.121E-04 0.915E-05
0.285E+01 0.679E+02 0.276E+02 0.371E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 -.503E-05 0.123E-04 -.335E-05
0.644E+02 -.604E+02 0.928E+02 -.690E+02 0.644E+02 -.984E+02 0.462E+01 -.402E+01 0.562E+01 0.124E-04 -.177E-04 -.155E-04
0.113E+03 0.718E+00 -.441E+02 -.120E+03 -.263E+01 0.474E+02 0.738E+01 0.191E+01 -.327E+01 0.102E-05 -.763E-05 0.288E-04
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0.789E+01 -.626E+02 -.273E+02 -.798E+01 0.650E+02 0.293E+02 0.737E-01 -.244E+01 -.190E+01 0.738E-04 0.351E-04 -.258E-04
-.143E+02 0.407E+02 -.854E+01 0.159E+02 -.428E+02 0.102E+02 -.151E+01 0.211E+01 -.161E+01 0.185E-04 0.727E-04 -.445E-04
-.729E+01 0.234E+02 0.560E+02 0.739E+01 -.242E+02 -.590E+02 -.127E+00 0.765E+00 0.298E+01 0.594E-04 0.804E-04 0.318E-04
0.255E+02 0.598E+02 -.154E+01 -.275E+02 -.618E+02 0.301E+00 0.193E+01 0.204E+01 0.125E+01 0.291E-04 -.573E-04 -.594E-04
-.172E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.325E+02 -.246E+01 0.146E+01 -.122E+01 0.920E-04 -.198E-04 -.414E-04
0.856E+02 -.192E+02 -.257E+02 -.923E+02 0.215E+02 0.245E+02 0.671E+01 -.226E+01 0.116E+01 -.323E-03 0.143E-03 -.567E-04
-.184E+02 -.439E+02 -.780E+02 0.217E+02 0.480E+02 0.825E+02 -.331E+01 -.425E+01 -.465E+01 0.198E-03 0.250E-03 0.221E-03
-.451E+02 -.370E+02 0.663E+02 0.502E+02 0.390E+02 -.710E+02 -.511E+01 -.201E+01 0.464E+01 -.367E-03 -.122E-03 0.290E-03
-.873E+00 -.552E+02 -.597E+02 0.183E+01 0.584E+02 0.661E+02 -.970E+00 -.325E+01 -.636E+01 -.632E-04 -.205E-03 -.471E-03
-.202E+02 -.103E+02 -.857E+02 0.196E+02 0.104E+02 0.909E+02 0.593E+00 -.806E-01 -.523E+01 -.283E-04 -.890E-05 0.188E-04
-.938E+02 0.159E+02 -.756E+01 0.987E+02 -.177E+02 0.671E+01 -.493E+01 0.178E+01 0.854E+00 -.266E-04 -.659E-05 -.929E-05
-.374E+02 -.617E+02 0.757E+02 0.406E+02 0.684E+02 -.788E+02 -.316E+01 -.676E+01 0.303E+01 -.337E-04 -.426E-04 -.205E-04
0.146E+02 -.507E+01 -.816E+02 -.146E+02 0.417E+01 0.870E+02 0.772E-01 0.883E+00 -.534E+01 -.190E-04 -.148E-05 0.679E-05
0.421E+02 0.262E+02 0.498E+01 -.453E+02 -.300E+02 -.728E+01 0.312E+01 0.379E+01 0.233E+01 -.561E-04 0.203E-04 -.408E-04
0.415E+02 -.642E+02 -.937E+01 -.437E+02 0.688E+02 0.849E+01 0.222E+01 -.470E+01 0.902E+00 -.329E-04 -.342E-04 -.138E-04
0.113E+02 -.817E+02 0.140E+02 -.115E+02 0.867E+02 -.162E+02 0.188E+00 -.493E+01 0.213E+01 -.118E-04 -.621E-04 0.256E-04
0.431E+01 -.354E+02 -.733E+02 -.407E+01 0.360E+02 0.786E+02 -.227E+00 -.565E+00 -.531E+01 -.145E-04 -.315E-04 0.288E-04
0.621E+02 -.146E+02 -.465E+00 -.668E+02 0.123E+02 -.618E+00 0.474E+01 0.231E+01 0.107E+01 -.138E-05 -.344E-04 0.141E-04
-.333E+02 -.891E+02 0.870E+02 0.351E+02 0.954E+02 -.920E+02 -.183E+01 -.630E+01 0.506E+01 -.924E-05 -.507E-04 -.295E-04
-.366E+02 -.902E+02 -.715E+02 0.369E+02 0.963E+02 0.772E+02 -.297E+00 -.605E+01 -.573E+01 -.129E-04 -.637E-04 -.103E-04
-.462E+02 0.150E+02 0.513E+02 0.469E+02 -.152E+02 -.544E+02 -.725E+00 0.153E+00 0.300E+01 0.398E-05 0.369E-04 0.420E-05
-.710E+02 0.257E+02 -.192E+02 0.734E+02 -.265E+02 0.208E+02 -.241E+01 0.824E+00 -.171E+01 -.329E-04 -.950E-05 0.421E-04
0.374E+02 0.434E+02 -.410E+00 -.401E+02 -.447E+02 0.141E+01 0.263E+01 0.131E+01 -.989E+00 -.613E-04 0.466E-04 0.369E-04
0.708E+01 0.922E+00 0.520E+02 -.763E+01 0.921E+00 -.545E+02 0.552E+00 -.181E+01 0.249E+01 -.440E-04 0.908E-04 -.351E-05
0.373E+02 -.274E+01 -.281E+02 -.397E+02 0.479E+01 0.284E+02 0.232E+01 -.204E+01 -.282E+00 0.642E-04 0.815E-05 0.321E-04
0.180E+02 0.570E+02 -.254E+02 -.191E+02 -.600E+02 0.259E+02 0.106E+01 0.291E+01 -.461E+00 0.554E-04 0.736E-04 0.271E-04
-.259E+02 -.597E+02 -.550E+02 0.273E+02 0.680E+02 0.570E+02 -.112E+01 -.741E+01 -.172E+01 -.547E-04 -.253E-03 -.553E-04
-.760E+02 0.594E+02 -.451E+02 0.829E+02 -.646E+02 0.469E+02 -.602E+01 0.465E+01 -.158E+01 -.222E-03 0.176E-03 -.627E-04
-.700E+02 0.119E+02 0.643E+02 0.748E+02 -.105E+02 -.688E+02 -.507E+01 -.147E+01 0.465E+01 0.182E-03 0.974E-04 -.127E-03
-.348E+02 0.829E+02 -.318E+02 0.365E+02 -.878E+02 0.356E+02 -.191E+01 0.525E+01 -.408E+01 0.702E-04 -.126E-03 0.172E-03
-----------------------------------------------------------------------------------------------
0.404E+02 -.597E+02 -.353E+02 0.227E-12 -.625E-12 0.128E-12 -.404E+02 0.597E+02 0.353E+02 0.920E-03 0.127E-02 -.621E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23845 10.56389 4.70899 0.053625 0.005465 -0.011427
7.78699 7.95384 3.98787 0.047324 -0.002290 0.017655
3.88520 9.14221 3.22963 0.020542 -0.008361 0.008155
19.59139 12.76148 7.47569 -0.016342 0.065764 0.004878
16.71047 11.59746 7.53959 -0.101567 0.122930 -0.100559
18.07666 15.49822 7.47087 -0.018071 -0.001792 -0.010246
7.85492 9.81762 4.08526 -0.160140 -0.059667 -0.141774
4.83876 10.73210 3.49652 -0.010675 0.005803 0.015433
10.59984 10.81270 5.23175 -0.164978 -0.036975 -0.011275
13.25478 9.50877 5.21500 0.023459 -0.013225 -0.013702
11.02684 8.46662 7.09362 -0.005167 -0.093722 0.001310
18.40454 11.48739 6.77117 0.091594 -0.168797 0.124795
19.50988 14.49284 6.80043 0.039870 0.001111 0.032210
19.29941 8.42597 6.70818 0.111525 0.089709 0.183612
17.35080 6.39388 5.64516 -0.137123 0.319126 0.264969
17.17711 7.30195 8.55241 0.743071 0.334440 0.967535
8.21943 10.45150 2.60153 0.052980 0.001974 0.025988
9.05235 10.23079 5.13784 0.231462 0.094038 0.121423
5.57001 11.25321 2.08237 -0.008390 0.005981 0.001109
3.78227 11.95298 3.91608 -0.022484 0.001373 -0.006515
18.28738 11.65264 5.13060 0.000149 0.004984 -0.048497
19.00531 9.98948 7.12666 -0.048718 0.068691 -0.057645
19.40307 14.26562 5.14375 -0.033019 0.029607 -0.023199
20.93361 15.32747 7.04059 -0.012798 -0.028637 -0.035455
11.63575 9.55172 5.85438 -0.022159 -0.013755 -0.006207
10.14689 9.21410 8.37567 0.033028 0.105448 0.070326
13.88144 11.11589 5.27878 0.066308 0.039220 -0.010037
17.94011 7.38706 6.98720 -0.090226 -0.187727 -0.398346
18.27768 7.69854 9.88481 -1.819219 -0.526589 -1.229006
18.37783 5.14617 5.07753 0.553650 -0.524594 0.000706
5.88895 9.99592 5.58746 -0.002879 -0.004058 0.022436
6.47652 11.58203 5.06636 -0.010254 -0.005951 0.000376
7.46574 10.88594 2.15130 -0.026668 -0.015826 0.001505
7.62956 7.48919 4.97251 -0.007100 0.006929 0.007685
8.73805 7.57097 3.58601 -0.014412 -0.006885 0.001161
6.98453 7.61999 3.31400 -0.022148 -0.015074 -0.015473
3.09205 9.27200 2.47832 -0.017129 0.000216 -0.016424
3.41510 8.79283 4.16258 -0.002301 0.001676 -0.002791
4.55145 8.33983 2.87744 -0.007797 0.008985 0.000851
5.00984 11.71604 1.43968 -0.003692 0.010432 -0.015273
2.92706 11.70058 4.29608 0.004849 0.002136 -0.004561
11.09307 11.21829 3.89075 0.016099 0.018098 -0.057696
10.55921 11.98579 6.15165 -0.009662 -0.003136 0.013345
13.98967 8.47633 6.00890 0.021328 -0.023717 0.013536
13.31890 9.14216 3.76922 -0.030986 -0.023191 -0.017266
10.08457 7.48074 6.48649 0.016242 0.017710 0.010588
12.21311 7.77723 7.67914 -0.026928 0.027813 -0.007423
9.19989 9.54645 8.20407 0.006225 -0.021651 -0.008272
10.62295 9.83493 9.03076 -0.037394 -0.069552 -0.064321
14.61447 11.39331 4.62888 0.001174 -0.007975 -0.046101
14.02910 11.56411 6.17928 -0.009726 0.035650 0.061178
19.45933 12.78757 8.57103 0.033440 0.014543 0.000919
20.61519 12.39645 7.28866 0.042697 -0.019533 0.003330
18.67954 12.48211 4.78613 -0.002586 0.013469 0.004722
16.70617 11.42225 8.62354 0.050715 -0.017354 0.044360
16.07850 10.83191 7.06680 -0.086796 -0.014491 0.031662
16.25299 12.58430 7.34804 0.023048 -0.095463 0.022256
18.04992 16.50728 7.03099 0.005132 -0.000877 -0.003530
18.13865 15.61033 8.56549 0.017981 -0.005095 -0.018185
17.11223 15.01579 7.24829 0.024506 -0.002528 -0.008234
19.61819 15.01923 4.57067 -0.000820 -0.021497 0.020444
20.93916 16.02471 7.71191 0.002319 0.048421 0.045088
19.64025 8.32525 5.25949 0.001028 -0.023369 -0.057320
20.47726 8.01922 7.53453 -0.042610 -0.008221 -0.055897
16.09309 5.76768 6.14791 0.014683 0.007634 0.008019
17.10145 7.25941 4.46115 -0.002681 0.032315 -0.021710
16.06898 8.28829 8.68332 -0.057863 0.007221 -0.018246
16.68846 5.91459 8.75565 -0.052121 -0.089354 -0.008383
18.43635 8.65851 10.09997 0.264700 0.822000 0.253173
19.05589 7.11261 10.07804 0.906526 -0.514845 0.249353
19.12502 5.36496 4.41278 -0.209939 -0.032197 0.154490
18.67077 4.37485 5.69193 -0.165713 0.337059 -0.259585
-----------------------------------------------------------------------------------
total drift: 0.030228 -0.049576 0.011980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4328140479 eV
energy without entropy= -383.4818468461 energy(sigma->0) = -383.44915831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.507 0.017 2.197
6 0.671 1.503 0.017 2.191
7 0.667 0.962 0.336 1.965
8 0.673 0.959 0.318 1.949
9 0.678 0.961 0.265 1.903
10 0.679 0.986 0.240 1.905
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.964
13 0.672 0.958 0.317 1.948
14 0.673 0.965 0.275 1.914
15 0.679 0.982 0.237 1.898
16 0.679 0.969 0.227 1.875
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.231 0.014 3.209
27 0.966 2.234 0.014 3.214
28 0.974 2.197 0.006 3.177
29 0.961 2.245 0.015 3.221
30 0.964 2.230 0.014 3.207
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 0.155
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.166 0.004 0.000 0.171
70 0.168 0.004 0.000 0.172
71 0.159 0.004 0.000 0.163
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.11 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 697.484
User time (sec): 625.168
System time (sec): 72.315
Elapsed time (sec): 699.204
Maximum memory used (kb): 1304944.
Average memory used (kb): N/A
Minor page faults: 381914
Major page faults: 0
Voluntary context switches: 12305