./iterations/neb0_image03_iter3_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:53:42
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 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 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 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 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 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 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- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.215 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 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 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 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 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207670380 0.528223950 0.314033600
0.259631350 0.398069810 0.265165980
0.129436920 0.457022070 0.215274170
0.652523280 0.637570880 0.498670740
0.555949860 0.579862430 0.499858930
0.602587160 0.774681320 0.498527060
0.261601090 0.491252960 0.272189580
0.160971540 0.536740550 0.233035770
0.353062850 0.540459690 0.348268090
0.442232810 0.475999680 0.348996010
0.367419420 0.423335850 0.472679270
0.613042520 0.573741130 0.450758590
0.650175590 0.724234840 0.453826950
0.643337100 0.421121840 0.447138170
0.578437040 0.319722920 0.376736360
0.573357220 0.365637860 0.571766050
0.274222920 0.524444660 0.174430970
0.301576860 0.511523080 0.343186270
0.185476900 0.562540130 0.138752250
0.125625360 0.597905510 0.259908370
0.610744760 0.582013020 0.341083070
0.632724320 0.499006850 0.475014500
0.645852200 0.713478840 0.343337320
0.697786750 0.765573390 0.469481620
0.387814610 0.477532820 0.389877860
0.338308430 0.461170750 0.558094180
0.464180960 0.555684220 0.355171210
0.598010290 0.368938260 0.465253030
0.608543500 0.384395980 0.658704270
0.613493860 0.257030080 0.339471930
0.196059170 0.499629500 0.372518120
0.215494310 0.579059840 0.338218650
0.248662240 0.544457810 0.143687730
0.254483610 0.375116440 0.331042350
0.291364030 0.379073030 0.238380600
0.232866450 0.380964390 0.220468760
0.102919460 0.463187430 0.165227900
0.113904600 0.439255390 0.277454440
0.151849260 0.417216820 0.191651880
0.166993100 0.585648150 0.095528210
0.097249590 0.585534090 0.285997320
0.369453680 0.560419990 0.258343100
0.351927720 0.599302250 0.409318230
0.466262140 0.423580990 0.401653130
0.444351910 0.458672870 0.252249620
0.335937400 0.374175160 0.432420230
0.406886970 0.389102350 0.511990160
0.306681280 0.477635470 0.547153850
0.354317480 0.491534060 0.602101980
0.487082750 0.570652790 0.309204280
0.470023420 0.577872210 0.415130820
0.648386310 0.639124060 0.571753210
0.686580930 0.618774840 0.486215930
0.623067300 0.624396920 0.319280840
0.556111490 0.569927820 0.571927020
0.533900950 0.542939720 0.468035710
0.541511020 0.629869400 0.488959590
0.601831880 0.825107030 0.469147400
0.604642660 0.780198040 0.571462860
0.570514080 0.750507450 0.483325070
0.653888890 0.750867680 0.305391260
0.698129610 0.800627150 0.514096750
0.654888620 0.416063260 0.350385540
0.682526060 0.400741050 0.501915980
0.536684820 0.287708400 0.409609040
0.570291100 0.362585500 0.297146160
0.536158370 0.415025400 0.577929460
0.556133030 0.296221140 0.583447640
0.615130600 0.432976740 0.673645410
0.635565730 0.355279670 0.671790230
0.638118090 0.268090710 0.295205370
0.623047900 0.219264550 0.380704080
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)
0.20767038 0.52822395 0.31403360
0.25963135 0.39806981 0.26516598
0.12943692 0.45702207 0.21527417
0.65252328 0.63757088 0.49867074
0.55594986 0.57986243 0.49985893
0.60258716 0.77468132 0.49852706
0.26160109 0.49125296 0.27218958
0.16097154 0.53674055 0.23303577
0.35306285 0.54045969 0.34826809
0.44223281 0.47599968 0.34899601
0.36741942 0.42333585 0.47267927
0.61304252 0.57374113 0.45075859
0.65017559 0.72423484 0.45382695
0.64333710 0.42112184 0.44713817
0.57843704 0.31972292 0.37673636
0.57335722 0.36563786 0.57176605
0.27422292 0.52444466 0.17443097
0.30157686 0.51152308 0.34318627
0.18547690 0.56254013 0.13875225
0.12562536 0.59790551 0.25990837
0.61074476 0.58201302 0.34108307
0.63272432 0.49900685 0.47501450
0.64585220 0.71347884 0.34333732
0.69778675 0.76557339 0.46948162
0.38781461 0.47753282 0.38987786
0.33830843 0.46117075 0.55809418
0.46418096 0.55568422 0.35517121
0.59801029 0.36893826 0.46525303
0.60854350 0.38439598 0.65870427
0.61349386 0.25703008 0.33947193
0.19605917 0.49962950 0.37251812
0.21549431 0.57905984 0.33821865
0.24866224 0.54445781 0.14368773
0.25448361 0.37511644 0.33104235
0.29136403 0.37907303 0.23838060
0.23286645 0.38096439 0.22046876
0.10291946 0.46318743 0.16522790
0.11390460 0.43925539 0.27745444
0.15184926 0.41721682 0.19165188
0.16699310 0.58564815 0.09552821
0.09724959 0.58553409 0.28599732
0.36945368 0.56041999 0.25834310
0.35192772 0.59930225 0.40931823
0.46626214 0.42358099 0.40165313
0.44435191 0.45867287 0.25224962
0.33593740 0.37417516 0.43242023
0.40688697 0.38910235 0.51199016
0.30668128 0.47763547 0.54715385
0.35431748 0.49153406 0.60210198
0.48708275 0.57065279 0.30920428
0.47002342 0.57787221 0.41513082
0.64838631 0.63912406 0.57175321
0.68658093 0.61877484 0.48621593
0.62306730 0.62439692 0.31928084
0.55611149 0.56992782 0.57192702
0.53390095 0.54293972 0.46803571
0.54151102 0.62986940 0.48895959
0.60183188 0.82510703 0.46914740
0.60464266 0.78019804 0.57146286
0.57051408 0.75050745 0.48332507
0.65388889 0.75086768 0.30539126
0.69812961 0.80062715 0.51409675
0.65488862 0.41606326 0.35038554
0.68252606 0.40074105 0.50191598
0.53668482 0.28770840 0.40960904
0.57029110 0.36258550 0.29714616
0.53615837 0.41502540 0.57792946
0.55613303 0.29622114 0.58344764
0.61513060 0.43297674 0.67364541
0.63556573 0.35527967 0.67179023
0.63811809 0.26809071 0.29520537
0.62304790 0.21926455 0.38070408
position of ions in cartesian coordinates (Angst):
6.23011140 10.56447900 4.71050400
7.78894050 7.96139620 3.97748970
3.88310760 9.14044140 3.22911255
19.57569840 12.75141760 7.48006110
16.67849580 11.59724860 7.49788395
18.07761480 15.49362640 7.47790590
7.84803270 9.82505920 4.08284370
4.82914620 10.73481100 3.49553655
10.59188550 10.80919380 5.22402135
13.26698430 9.51999360 5.23494015
11.02258260 8.46671700 7.09018905
18.39127560 11.47482260 6.76137885
19.50526770 14.48469680 6.80740425
19.30011300 8.42243680 6.70707255
17.35311120 6.39445840 5.65104540
17.20071660 7.31275720 8.57649075
8.22668760 10.48889320 2.61646455
9.04730580 10.23046160 5.14779405
5.56430700 11.25080260 2.08128375
3.76876080 11.95811020 3.89862555
18.32234280 11.64026040 5.11624605
18.98172960 9.98013700 7.12521750
19.37556600 14.26957680 5.15005980
20.93360250 15.31146780 7.04222430
11.63443830 9.55065640 5.84816790
10.14925290 9.22341500 8.37141270
13.92542880 11.11368440 5.32756815
17.94030870 7.37876520 6.97879545
18.25630500 7.68791960 9.88056405
18.40481580 5.14060160 5.09207895
5.88177510 9.99259000 5.58777180
6.46482930 11.58119680 5.07327975
7.45986720 10.88915620 2.15531595
7.63450830 7.50232880 4.96563525
8.74092090 7.58146060 3.57570900
6.98599350 7.61928780 3.30703140
3.08758380 9.26374860 2.47841850
3.41713800 8.78510780 4.16181660
4.55547780 8.34433640 2.87477820
5.00979300 11.71296300 1.43292315
2.91748770 11.71068180 4.28995980
11.08361040 11.20839980 3.87514650
10.55783160 11.98604500 6.13977345
13.98786420 8.47161980 6.02479695
13.33055730 9.17345740 3.78374430
10.07812200 7.48350320 6.48630345
12.20660910 7.78204700 7.67985240
9.20043840 9.55270940 8.20730775
10.62952440 9.83068120 9.03152970
14.61248250 11.41305580 4.63806420
14.10070260 11.55744420 6.22696230
19.45158930 12.78248120 8.57629815
20.59742790 12.37549680 7.29323895
18.69201900 12.48793840 4.78921260
16.68334470 11.39855640 8.57890530
16.01702850 10.85879440 7.02053565
16.24533060 12.59738800 7.33439385
18.05495640 16.50214060 7.03721100
18.13927980 15.60396080 8.57194290
17.11542240 15.01014900 7.24987605
19.61666670 15.01735360 4.58086890
20.94388830 16.01254300 7.71145125
19.64665860 8.32126520 5.25578310
20.47578180 8.01482100 7.52873970
16.10054460 5.75416800 6.14413560
17.10873300 7.25171000 4.45719240
16.08475110 8.30050800 8.66894190
16.68399090 5.92442280 8.75171460
18.45391800 8.65953480 10.10468115
19.06697190 7.10559340 10.07685345
19.14354270 5.36181420 4.42808055
18.69143700 4.38529100 5.71056120
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1423 (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) : 0.1448764E+04 (-0.4419428E+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 = 14193.74221242
-Hartree energ DENC = -19712.11088931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84296988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00189980
eigenvalues EBANDS = -1102.56251386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.76363113 eV
energy without entropy = 1448.76173133 energy(sigma->0) = 1448.76299786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224018E+04 (-0.1148262E+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 = 14193.74221242
-Hartree energ DENC = -19712.11088931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84296988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03381223
eigenvalues EBANDS = -2326.61281555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.74524187 eV
energy without entropy = 224.71142963 energy(sigma->0) = 224.73397112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871674E+03 (-0.5834979E+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 = 14193.74221242
-Hartree energ DENC = -19712.11088931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84296988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02545125
eigenvalues EBANDS = -2913.77187893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42218250 eV
energy without entropy = -362.44763375 energy(sigma->0) = -362.43066625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7095026E+02 (-0.7071757E+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 = 14193.74221242
-Hartree energ DENC = -19712.11088931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84296988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927006
eigenvalues EBANDS = -2984.73595677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37244153 eV
energy without entropy = -433.41171158 energy(sigma->0) = -433.38553154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590978E+01 (-0.1588259E+01)
number of electron 183.9999969 magnetization
augmentation part 8.2851182 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -19712.11088931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84296988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946417
eigenvalues EBANDS = -2986.32712862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96341926 eV
energy without entropy = -435.00288343 energy(sigma->0) = -434.97657398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4591607E+02 (-0.1479016E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3925513 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20140.61402824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13741956
PAW double counting = 10120.95431090 -9975.46109788
entropy T*S EENTRO = 0.04953361
eigenvalues EBANDS = -2532.09740571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04734974 eV
energy without entropy = -389.09688335 energy(sigma->0) = -389.06386094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443695E+01 (-0.1371922E+01)
number of electron 183.9999978 magnetization
augmentation part 6.0993251 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20283.63457623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34570943
PAW double counting = 15015.23326697 -14870.46144494
entropy T*S EENTRO = 0.02768033
eigenvalues EBANDS = -2393.09820822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60365464 eV
energy without entropy = -385.63133498 energy(sigma->0) = -385.61288142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468430E+01 (-0.2126165E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1960039 magnetization
Broyden mixing:
rms(total) = 0.43392E+00 rms(broyden)= 0.43385E+00
rms(prec ) = 0.45339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2725 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20356.58743906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30685812
PAW double counting = 17227.14515026 -17082.58189261
entropy T*S EENTRO = 0.04028541
eigenvalues EBANDS = -2322.44210526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13522512 eV
energy without entropy = -384.17551053 energy(sigma->0) = -384.14865359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5403966E+00 (-0.1694816E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1676906 magnetization
Broyden mixing:
rms(total) = 0.13862E+00 rms(broyden)= 0.13846E+00
rms(prec ) = 0.15732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.2841 1.0985 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20439.47785835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50689417
PAW double counting = 18917.18645656 -18772.93288050
entropy T*S EENTRO = 0.02486977
eigenvalues EBANDS = -2242.88622817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59482851 eV
energy without entropy = -383.61969828 energy(sigma->0) = -383.60311843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6586258E-01 (-0.3467175E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1604543 magnetization
Broyden mixing:
rms(total) = 0.10519E+00 rms(broyden)= 0.10500E+00
rms(prec ) = 0.12213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.3111 1.0717 1.0506 0.7633 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20455.71999902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91640392
PAW double counting = 18971.49138782 -18827.20697012
entropy T*S EENTRO = 0.03308150
eigenvalues EBANDS = -2227.02678805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52896593 eV
energy without entropy = -383.56204742 energy(sigma->0) = -383.53999309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2698158E-01 (-0.2444410E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1555390 magnetization
Broyden mixing:
rms(total) = 0.98947E-01 rms(broyden)= 0.98747E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.2534 1.3217 1.1005 1.1005 0.9153 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20465.07533832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13810897
PAW double counting = 19002.30392577 -18857.99747240
entropy T*S EENTRO = 0.04098832
eigenvalues EBANDS = -2217.89611471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50198435 eV
energy without entropy = -383.54297267 energy(sigma->0) = -383.51564713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2187781E-01 (-0.2597847E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1587003 magnetization
Broyden mixing:
rms(total) = 0.90945E-01 rms(broyden)= 0.90679E-01
rms(prec ) = 0.10413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.0862 1.8541 1.0622 1.0622 0.7415 0.7415 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20480.05477441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36729698
PAW double counting = 18987.02142630 -18842.65782986
entropy T*S EENTRO = 0.04405796
eigenvalues EBANDS = -2203.18420152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48010654 eV
energy without entropy = -383.52416450 energy(sigma->0) = -383.49479252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1627459E-01 (-0.1701238E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1541444 magnetization
Broyden mixing:
rms(total) = 0.71807E-01 rms(broyden)= 0.71524E-01
rms(prec ) = 0.84704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.1183 2.1183 1.0915 1.0915 0.7651 0.7651 0.4337 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20489.59190990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53972344
PAW double counting = 18975.95198049 -18831.56589422
entropy T*S EENTRO = 0.04542332
eigenvalues EBANDS = -2193.82707310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46383194 eV
energy without entropy = -383.50925526 energy(sigma->0) = -383.47897305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1283017E-01 (-0.5653841E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1528695 magnetization
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42109E-01
rms(prec ) = 0.52586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.5690 2.5690 1.0931 1.0931 0.9310 0.9310 0.8340 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20501.11114967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72821417
PAW double counting = 18969.61749512 -18825.20592375
entropy T*S EENTRO = 0.04353381
eigenvalues EBANDS = -2182.50708946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45100177 eV
energy without entropy = -383.49453558 energy(sigma->0) = -383.46551304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3095267E-02 (-0.1841469E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1503238 magnetization
Broyden mixing:
rms(total) = 0.30148E-01 rms(broyden)= 0.30003E-01
rms(prec ) = 0.37225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.8684 2.6302 1.1233 1.1233 1.0527 0.9185 0.9185 0.5427 0.4205 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20519.33535175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99345511
PAW double counting = 18947.93224407 -18803.48478490
entropy T*S EENTRO = 0.04365746
eigenvalues EBANDS = -2164.58104451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44790651 eV
energy without entropy = -383.49156396 energy(sigma->0) = -383.46245899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4330257E-02 (-0.1138237E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1494472 magnetization
Broyden mixing:
rms(total) = 0.20271E-01 rms(broyden)= 0.20222E-01
rms(prec ) = 0.25739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
3.3530 2.5289 1.1355 1.1355 0.9812 0.9812 0.9640 0.7502 0.7502 0.4080
0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20527.03753347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08093616
PAW double counting = 18934.79972062 -18790.34464699
entropy T*S EENTRO = 0.04448961
eigenvalues EBANDS = -2156.97912072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45223676 eV
energy without entropy = -383.49672638 energy(sigma->0) = -383.46706664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7203346E-02 (-0.2683715E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1486328 magnetization
Broyden mixing:
rms(total) = 0.14992E-01 rms(broyden)= 0.14963E-01
rms(prec ) = 0.19191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
3.8784 2.4711 1.5865 1.1541 1.1541 1.0084 1.0084 0.8562 0.8562 0.5778
0.4154 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20534.15571181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13888890
PAW double counting = 18919.77704983 -18775.31454413
entropy T*S EENTRO = 0.04541587
eigenvalues EBANDS = -2149.93445679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45944011 eV
energy without entropy = -383.50485598 energy(sigma->0) = -383.47457873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1105454E-01 (-0.3232733E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1478491 magnetization
Broyden mixing:
rms(total) = 0.10425E-01 rms(broyden)= 0.10377E-01
rms(prec ) = 0.12999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
4.2298 2.4895 1.9694 1.2086 1.0443 1.0443 0.9941 0.9941 0.8388 0.8388
0.5646 0.4153 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20541.85224508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19244656
PAW double counting = 18911.21790818 -18766.75451305
entropy T*S EENTRO = 0.04750010
eigenvalues EBANDS = -2142.30550938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47049465 eV
energy without entropy = -383.51799475 energy(sigma->0) = -383.48632802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7668730E-02 (-0.2188208E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1482783 magnetization
Broyden mixing:
rms(total) = 0.87657E-02 rms(broyden)= 0.87392E-02
rms(prec ) = 0.10805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
4.2392 2.4910 1.9761 1.2087 1.0443 1.0443 0.9971 0.9971 0.8359 0.8359
0.5630 0.4153 0.4153 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20545.35440812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19813197
PAW double counting = 18907.89836723 -18763.43422943
entropy T*S EENTRO = 0.04996374
eigenvalues EBANDS = -2138.81990679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47816338 eV
energy without entropy = -383.52812713 energy(sigma->0) = -383.49481796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1695871E-02 (-0.7957978E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1482773 magnetization
Broyden mixing:
rms(total) = 0.91610E-02 rms(broyden)= 0.91553E-02
rms(prec ) = 0.11136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
4.3746 2.5041 2.1501 1.1727 1.0131 1.0131 1.0166 1.0166 0.8357 0.8357
0.6959 0.6959 0.5607 0.4154 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20545.80018411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19761078
PAW double counting = 18908.95806831 -18764.49408931
entropy T*S EENTRO = 0.05060310
eigenvalues EBANDS = -2138.37578603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47985925 eV
energy without entropy = -383.53046235 energy(sigma->0) = -383.49672695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6653536E-03 (-0.1544231E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1483176 magnetization
Broyden mixing:
rms(total) = 0.10262E-01 rms(broyden)= 0.10258E-01
rms(prec ) = 0.12348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
4.5300 2.5160 2.2902 1.3018 1.0528 1.0528 1.1494 1.0181 1.0181 0.8229
0.8229 0.7127 0.7127 0.5662 0.4153 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20546.33243312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20070491
PAW double counting = 18910.19497772 -18765.73102064
entropy T*S EENTRO = 0.05091306
eigenvalues EBANDS = -2137.84758456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48052461 eV
energy without entropy = -383.53143766 energy(sigma->0) = -383.49749562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9433718E-03 (-0.9578116E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1484561 magnetization
Broyden mixing:
rms(total) = 0.10930E-01 rms(broyden)= 0.10927E-01
rms(prec ) = 0.12630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
4.8304 3.6516 2.5489 2.4050 1.0827 1.0827 1.1825 1.0435 1.0435 0.8494
0.8494 0.7193 0.7193 0.4154 0.4154 0.5381 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20546.46212300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20271241
PAW double counting = 18905.66295629 -18761.19900734
entropy T*S EENTRO = 0.04999994
eigenvalues EBANDS = -2137.71803755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47958123 eV
energy without entropy = -383.52958117 energy(sigma->0) = -383.49624788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1971618E-02 (-0.1207584E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1488216 magnetization
Broyden mixing:
rms(total) = 0.14073E-01 rms(broyden)= 0.14041E-01
rms(prec ) = 0.15133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
5.3367 2.2955 2.7611 2.5149 1.0146 1.0146 1.2462 1.0413 1.0413 1.0987
1.0987 0.8339 0.8339 0.7372 0.7372 0.5675 0.4153 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20546.75434013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20742876
PAW double counting = 18897.21549145 -18752.75150255
entropy T*S EENTRO = 0.04561670
eigenvalues EBANDS = -2137.42422188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47760962 eV
energy without entropy = -383.52322632 energy(sigma->0) = -383.49281518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9872380E-02 (-0.1850665E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1479971 magnetization
Broyden mixing:
rms(total) = 0.10040E-01 rms(broyden)= 0.10002E-01
rms(prec ) = 0.11533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
5.7240 3.3505 2.7343 2.5165 0.8892 0.8892 1.2207 1.1426 1.1426 1.1064
1.1064 0.9151 0.9151 0.7353 0.7353 0.4153 0.4153 0.5693 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20549.01543462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20908013
PAW double counting = 18916.45416643 -18771.99106258
entropy T*S EENTRO = 0.05015603
eigenvalues EBANDS = -2135.17830541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48748200 eV
energy without entropy = -383.53763802 energy(sigma->0) = -383.50420067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1443715E-02 (-0.2735521E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1480125 magnetization
Broyden mixing:
rms(total) = 0.60369E-02 rms(broyden)= 0.60065E-02
rms(prec ) = 0.69512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
6.2277 3.2744 3.0379 2.4349 1.5080 1.3535 1.3535 1.0560 1.0560 0.8070
0.8070 0.9014 0.9014 0.7515 0.7515 0.4153 0.4153 0.5702 0.6146 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20549.60389282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21200744
PAW double counting = 18914.03804250 -18769.57422035
entropy T*S EENTRO = 0.04648808
eigenvalues EBANDS = -2134.59126858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48892571 eV
energy without entropy = -383.53541379 energy(sigma->0) = -383.50442174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4920070E-02 (-0.1025981E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1478917 magnetization
Broyden mixing:
rms(total) = 0.79168E-02 rms(broyden)= 0.79131E-02
rms(prec ) = 0.84901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
6.3320 3.3862 3.0659 2.3939 1.7659 1.1969 1.1969 1.1451 1.1451 0.8184
0.8184 0.9227 0.9227 0.8043 0.8043 0.7049 0.7049 0.4153 0.4153 0.5460
0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20550.33650790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20441685
PAW double counting = 18920.78013437 -18776.31534969
entropy T*S EENTRO = 0.04663271
eigenvalues EBANDS = -2133.85709014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49384578 eV
energy without entropy = -383.54047849 energy(sigma->0) = -383.50939002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1406235E-02 (-0.1063064E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1478773 magnetization
Broyden mixing:
rms(total) = 0.51824E-02 rms(broyden)= 0.51774E-02
rms(prec ) = 0.56904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
6.8313 3.5925 3.4048 2.2329 2.2329 1.2705 1.2705 1.2093 1.2093 1.1273
1.1273 0.8630 0.8630 0.8183 0.8183 0.8023 0.8023 0.4153 0.4153 0.5800
0.6050 0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20550.47217799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20208754
PAW double counting = 18920.23553318 -18775.77026930
entropy T*S EENTRO = 0.04581760
eigenvalues EBANDS = -2133.72016107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49525202 eV
energy without entropy = -383.54106962 energy(sigma->0) = -383.51052455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.2830176E-02 (-0.4304507E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1479707 magnetization
Broyden mixing:
rms(total) = 0.32136E-02 rms(broyden)= 0.31908E-02
rms(prec ) = 0.34778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
7.4406 3.6666 3.6310 2.3166 2.3166 1.3404 1.3404 1.0715 1.0715 1.0905
1.0905 0.8628 0.8628 0.9431 0.9431 0.8202 0.8202 0.8708 0.4153 0.4153
0.5775 0.5757 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20550.82431748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19547764
PAW double counting = 18918.36849069 -18773.90224807
entropy T*S EENTRO = 0.04360497
eigenvalues EBANDS = -2133.36300794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49808219 eV
energy without entropy = -383.54168716 energy(sigma->0) = -383.51261718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1000547E-02 (-0.3637738E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1479731 magnetization
Broyden mixing:
rms(total) = 0.34632E-02 rms(broyden)= 0.34556E-02
rms(prec ) = 0.36881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
7.4397 3.6812 3.6431 2.3064 2.3064 1.3823 1.3823 1.0351 1.0351 0.8634
0.8634 1.0775 1.0775 0.9494 0.9494 0.9031 0.8262 0.8262 0.4153 0.4153
0.5767 0.5672 0.5672 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.02219131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19497580
PAW double counting = 18918.13778241 -18773.67146104
entropy T*S EENTRO = 0.04260122
eigenvalues EBANDS = -2133.16470784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49908274 eV
energy without entropy = -383.54168396 energy(sigma->0) = -383.51328315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2161063E-03 (-0.6447164E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1479756 magnetization
Broyden mixing:
rms(total) = 0.35637E-02 rms(broyden)= 0.35624E-02
rms(prec ) = 0.37714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
7.5237 3.7104 3.7879 2.4273 2.4273 1.0234 1.0234 1.1206 1.1206 1.2136
1.2136 1.1523 0.8574 0.8574 0.8751 0.8751 0.8518 0.8518 0.4153 0.4153
0.5762 0.5689 0.5689 0.5282 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.03309645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19461438
PAW double counting = 18917.89859508 -18773.43227849
entropy T*S EENTRO = 0.04231309
eigenvalues EBANDS = -2133.15336448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49929885 eV
energy without entropy = -383.54161194 energy(sigma->0) = -383.51340321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4186670E-03 (-0.2060350E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1479999 magnetization
Broyden mixing:
rms(total) = 0.33305E-02 rms(broyden)= 0.33290E-02
rms(prec ) = 0.35388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
7.6697 3.7662 4.0588 2.4709 2.4709 1.0620 1.0620 1.1363 1.1363 1.2869
1.2869 1.2187 1.2187 0.8787 0.8787 0.8321 0.8321 0.9100 0.8327 0.8327
0.4153 0.4153 0.5817 0.5817 0.5547 0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.08258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19399370
PAW double counting = 18917.85239140 -18773.38598973
entropy T*S EENTRO = 0.04183715
eigenvalues EBANDS = -2133.10328803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49971751 eV
energy without entropy = -383.54155466 energy(sigma->0) = -383.51366323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5991775E-03 (-0.1507847E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1479742 magnetization
Broyden mixing:
rms(total) = 0.28110E-02 rms(broyden)= 0.28068E-02
rms(prec ) = 0.30057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
7.7208 3.7772 4.0303 2.4648 2.4648 1.1985 1.1985 1.3905 1.3905 1.0637
1.0637 1.1357 1.1357 0.8810 0.8810 0.9025 0.8362 0.8362 0.8465 0.8465
0.4153 0.4153 0.5744 0.5567 0.5567 0.4880 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.18732413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19421747
PAW double counting = 18917.74072964 -18773.27449207
entropy T*S EENTRO = 0.04064580
eigenvalues EBANDS = -2132.99801143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50031669 eV
energy without entropy = -383.54096249 energy(sigma->0) = -383.51386529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5116174E-04 (-0.9755765E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1479303 magnetization
Broyden mixing:
rms(total) = 0.33110E-02 rms(broyden)= 0.33105E-02
rms(prec ) = 0.35300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
7.7135 3.7826 4.0310 2.4494 2.4494 1.2407 1.2407 1.4325 1.4325 1.0814
1.0814 1.1286 1.1286 0.8726 0.8726 0.8814 0.8318 0.8318 0.8515 0.8515
0.4153 0.4153 0.5755 0.5613 0.5613 0.4412 0.4412 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.19169267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19405154
PAW double counting = 18917.52132413 -18773.05508573
entropy T*S EENTRO = 0.04046135
eigenvalues EBANDS = -2132.99334449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50036785 eV
energy without entropy = -383.54082920 energy(sigma->0) = -383.51385497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3061739E-05 (-0.5559412E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1479303 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.74221242
-Hartree energ DENC = -20551.19185987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19404585
PAW double counting = 18917.51474287 -18773.04850488
entropy T*S EENTRO = 0.04045258
eigenvalues EBANDS = -2132.99316548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50037091 eV
energy without entropy = -383.54082350 energy(sigma->0) = -383.51385511
--------------------------------------------------------------------------------------------------------
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 -57.5730 2 -57.4101 3 -57.9599 4 -57.6640 5 -57.5741
6 -58.0326 7 -93.0521 8 -93.5142 9 -93.0180 10 -92.7456
11 -92.7349 12 -93.1906 13 -93.5881 14 -93.1499 15 -92.8065
16 -92.8775 17 -79.3540 18 -79.6829 19 -80.4226 20 -80.2394
21 -79.5163 22 -79.8270 23 -80.5095 24 -80.3114 25 -71.9240
26 -72.1760 27 -72.1960 28 -71.9366 29 -72.4155 30 -72.2488
31 -41.6895 32 -41.5937 33 -43.3987 34 -41.2048 35 -41.1591
36 -41.2685 37 -41.7583 38 -41.7922 39 -41.7256 40 -44.7458
41 -44.6827 42 -39.7186 43 -39.6995 44 -39.6585 45 -39.7245
46 -39.6887 47 -39.7696 48 -42.8764 49 -42.8979 50 -42.8657
51 -42.9223 52 -41.7827 53 -41.6953 54 -43.5463 55 -41.4034
56 -41.3278 57 -41.4724 58 -41.8279 59 -41.8580 60 -41.8036
61 -44.8336 62 -44.7506 63 -39.9236 64 -39.8716 65 -39.8358
66 -39.8213 67 -39.7806 68 -39.8629 69 -43.1139 70 -43.1130
71 -42.9749 72 -42.9986
E-fermi : -5.1335 XC(G=0): -1.0712 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0739 2.00000
2 -24.9987 2.00000
3 -24.5275 2.00000
4 -24.4426 2.00000
5 -24.1710 2.00000
6 -24.0412 2.00000
7 -23.6615 2.00000
8 -23.5091 2.00000
9 -20.6092 2.00000
10 -20.4623 2.00000
11 -20.3813 2.00000
12 -20.2746 2.00000
13 -19.5714 2.00000
14 -19.4868 2.00000
15 -17.3078 2.00000
16 -17.2184 2.00000
17 -16.8169 2.00000
18 -16.6882 2.00000
19 -16.4134 2.00000
20 -16.2620 2.00000
21 -13.7270 2.00000
22 -13.5789 2.00000
23 -13.3856 2.00000
24 -13.2043 2.00000
25 -12.8102 2.00000
26 -12.7644 2.00000
27 -12.5743 2.00000
28 -12.5015 2.00000
29 -12.2746 2.00000
30 -12.1077 2.00000
31 -11.7301 2.00000
32 -11.5933 2.00000
33 -11.5169 2.00000
34 -11.3836 2.00000
35 -11.3152 2.00000
36 -11.2664 2.00000
37 -10.5955 2.00000
38 -10.4849 2.00000
39 -10.2605 2.00000
40 -10.1604 2.00000
41 -10.0225 2.00000
42 -9.9127 2.00000
43 -9.8639 2.00000
44 -9.7743 2.00000
45 -9.6726 2.00000
46 -9.6401 2.00000
47 -9.5378 2.00000
48 -9.4935 2.00000
49 -9.4366 2.00000
50 -9.3716 2.00000
51 -9.2947 2.00000
52 -9.2099 2.00000
53 -9.1516 2.00000
54 -9.1040 2.00000
55 -9.0646 2.00000
56 -8.9158 2.00000
57 -8.8187 2.00000
58 -8.7006 2.00000
59 -8.6673 2.00000
60 -8.6140 2.00000
61 -8.4667 2.00000
62 -8.4208 2.00000
63 -8.2417 2.00000
64 -8.1614 2.00000
65 -8.1249 2.00000
66 -8.0544 2.00000
67 -7.9482 2.00000
68 -7.9064 2.00000
69 -7.8721 2.00000
70 -7.7820 2.00000
71 -7.5553 2.00000
72 -7.4448 2.00000
73 -7.4396 2.00000
74 -7.3343 2.00000
75 -7.2168 2.00000
76 -7.1091 2.00000
77 -7.0370 2.00000
78 -7.0242 2.00000
79 -6.8876 2.00000
80 -6.8262 2.00000
81 -6.7814 2.00000
82 -6.7231 2.00000
83 -6.7137 2.00000
84 -6.5462 2.00000
85 -6.1196 2.00000
86 -6.0650 2.00000
87 -5.9307 2.00000
88 -5.8573 2.00000
89 -5.5565 2.01084
90 -5.3465 2.06127
91 -5.3060 2.00862
92 -5.2734 1.91926
93 -0.8346 -0.00000
94 -0.7452 -0.00000
95 -0.3941 -0.00000
96 -0.3017 -0.00000
97 -0.1898 -0.00000
98 -0.1026 -0.00000
99 -0.0391 -0.00000
100 -0.0102 -0.00000
101 0.1646 -0.00000
102 0.2236 0.00000
103 0.2837 0.00000
104 0.3531 0.00000
105 0.3722 0.00000
106 0.3969 0.00000
107 0.4921 0.00000
108 0.5015 0.00000
109 0.5626 0.00000
110 0.6031 0.00000
111 0.6217 0.00000
112 0.6310 0.00000
113 0.6490 0.00000
114 0.6920 0.00000
115 0.7220 0.00000
116 0.7452 0.00000
117 0.7942 0.00000
118 0.8030 0.00000
119 0.8233 0.00000
120 0.8308 0.00000
121 0.8812 0.00000
122 0.8970 0.00000
123 0.9257 0.00000
124 1.0019 0.00000
125 1.0300 0.00000
126 1.0496 0.00000
127 1.0654 0.00000
128 1.0900 0.00000
129 1.1122 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.102 0.203 -0.039 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.87183 3840.68943 5329.16809 626.37562 -454.66962 1363.73261
Hartree 7009.34473 5973.68302 7568.16646 526.59290 -381.31747 1315.16364
E(xc) -723.81708 -724.08093 -723.88954 0.27693 -0.29453 -0.07231
Local -14024.88348-11803.80136-14864.10999 -1144.78712 814.16549 -2680.80726
n-local -65.33556 -63.05631 -64.59021 0.01319 -0.35695 -1.42863
augment 10.96714 10.21661 10.06066 -0.36554 1.47590 -0.03289
Kinetic 2746.10944 2742.56252 2721.17380 -7.77723 21.00241 3.72630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9802359 -11.0242777 -11.2579875 0.3287470 0.0052183 0.2814646
in kB -1.9546983 -1.9625386 -2.0041436 0.0585234 0.0009290 0.0501062
external PRESSURE = -1.9737935 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.308E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 0.191E-02 -.450E-03 0.443E-04
0.551E+02 0.183E+03 0.277E+02 -.548E+02 -.180E+03 -.274E+02 -.311E+00 -.302E+01 -.271E+00 0.255E-02 0.105E-02 -.742E-03
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.166E+01 -.260E+01 -.249E+00 0.126E-02 0.413E-05 0.841E-04
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.183E+00 0.259E+01 -.351E-02 -.824E-03 -.271E-02
0.774E+02 -.575E+02 -.910E+02 -.746E+02 0.568E+02 0.897E+02 -.278E+01 0.655E+00 0.131E+01 -.504E-02 -.210E-02 -.619E-02
0.541E+02 -.149E+03 -.633E+02 -.519E+02 0.148E+03 0.620E+02 -.220E+01 0.166E+01 0.125E+01 -.174E-02 -.996E-03 -.263E-03
0.816E+02 0.549E+02 -.123E+01 -.838E+02 -.567E+02 -.337E+00 0.217E+01 0.181E+01 0.159E+01 0.412E-02 0.122E-03 0.279E-03
0.115E+03 0.230E+02 -.219E+02 -.115E+03 -.259E+02 0.236E+02 0.140E+00 0.287E+01 -.162E+01 0.220E-02 -.117E-02 -.305E-03
-.266E+02 -.159E+03 0.264E+02 0.282E+02 0.162E+03 -.276E+02 -.163E+01 -.244E+01 0.119E+01 0.774E-02 -.284E-02 -.119E-02
-.514E+02 0.952E+02 0.755E+02 0.530E+02 -.961E+02 -.764E+02 -.161E+01 0.908E+00 0.895E+00 0.674E-02 0.133E-01 0.190E-02
0.142E+02 0.162E+03 -.753E+02 -.144E+02 -.164E+03 0.767E+02 0.192E+00 0.215E+01 -.139E+01 0.644E-02 0.330E-02 -.776E-02
-.311E+02 -.497E+02 -.470E+02 0.294E+02 0.525E+02 0.474E+02 0.174E+01 -.274E+01 -.415E+00 -.341E-02 -.380E-02 -.336E-02
-.403E+02 -.882E+02 -.564E+02 0.382E+02 0.878E+02 0.590E+02 0.206E+01 0.383E+00 -.263E+01 -.268E-02 -.167E-02 -.696E-03
-.207E+03 0.101E+03 0.502E+02 0.209E+03 -.104E+03 -.517E+02 -.192E+01 0.224E+01 0.147E+01 -.101E-01 -.219E-02 -.109E-01
0.556E+02 0.992E+02 0.876E+02 -.573E+02 -.997E+02 -.892E+02 0.179E+01 0.418E+00 0.163E+01 0.715E-02 0.217E-02 0.371E-02
0.773E+02 0.110E+03 -.100E+03 -.789E+02 -.110E+03 0.102E+03 0.150E+01 0.208E+00 -.185E+01 -.269E-01 -.691E-02 -.452E-01
-.890E+02 -.655E+02 0.260E+03 0.125E+03 0.629E+02 -.271E+03 -.361E+02 0.253E+01 0.104E+02 0.505E-02 -.103E-02 -.146E-02
0.720E+02 -.557E+02 -.104E+03 -.789E+02 0.528E+02 0.121E+03 0.690E+01 0.288E+01 -.177E+02 0.792E-02 -.136E-02 -.101E-02
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.169E+01 0.293E-02 -.818E-03 -.235E-02
0.231E+03 -.228E+03 -.516E+02 -.215E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 -.200E-04 -.966E-03 0.170E-02
-.298E+02 0.233E+02 0.291E+03 0.147E+02 -.520E+02 -.310E+03 0.151E+02 0.288E+02 0.187E+02 -.624E-02 -.418E-02 -.106E-02
-.202E+03 0.457E+02 -.837E+02 0.207E+03 -.440E+02 0.984E+02 -.528E+01 -.175E+01 -.147E+02 -.772E-02 0.160E-02 -.154E-01
-.832E+02 -.118E+03 0.250E+03 0.725E+02 0.855E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 -.360E-02 -.266E-02 -.255E-02
-.307E+03 -.171E+03 -.280E+02 0.334E+03 0.157E+03 0.469E+01 -.264E+02 0.139E+02 0.233E+02 -.327E-02 0.427E-03 0.143E-03
-.101E+02 0.494E+02 -.574E+01 0.997E+01 -.510E+02 0.613E+01 0.919E-01 0.163E+01 -.381E+00 0.143E-01 0.639E-02 -.521E-02
0.947E+02 0.409E+02 -.202E+03 -.936E+02 -.562E+02 0.205E+03 -.114E+01 0.152E+02 -.309E+01 0.348E-02 0.362E-02 -.516E-02
0.443E+01 -.120E+03 0.661E+02 -.181E+02 0.121E+03 -.707E+02 0.137E+02 -.200E+00 0.462E+01 -.925E-02 -.142E-02 -.468E-02
-.357E+02 0.127E+03 -.232E+00 0.347E+02 -.128E+03 0.528E+00 0.108E+01 0.767E+00 -.134E+00 -.464E-02 -.442E-02 -.331E-01
-.651E+02 0.781E+02 -.210E+03 0.519E+02 -.833E+02 0.216E+03 0.133E+02 0.526E+01 -.569E+01 0.201E-01 0.830E-02 -.143E-01
-.712E+02 0.182E+03 0.995E+02 0.574E+02 -.183E+03 -.106E+03 0.138E+02 0.125E+01 0.595E+01 -.693E-02 0.819E-02 0.273E-02
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.281E-03 -.106E-04 0.155E-03
0.867E+01 -.737E+02 -.428E+02 -.754E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.415E-03 -.830E-04 0.127E-03
0.450E+02 -.462E+02 0.774E+02 -.512E+02 0.495E+02 -.813E+02 0.615E+01 -.334E+01 0.394E+01 0.774E-03 -.287E-03 -.190E-03
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.480E-03 0.252E-03 -.276E-03
-.368E+02 0.598E+02 0.338E+02 0.414E+02 -.617E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.566E-03 0.359E-03 -.197E-03
0.489E+02 0.582E+02 0.411E+02 -.527E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.478E-03 0.839E-04 -.275E-03
0.713E+02 0.144E+02 0.468E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.547E+00 0.367E+01 -.778E-04 0.313E-05 -.302E-03
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.746E-04 -.971E-04 0.461E-03
0.249E+01 0.677E+02 0.277E+02 0.766E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.611E-03 -.245E-03 -.229E-03
0.638E+02 -.602E+02 0.933E+02 -.683E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.357E-03 -.735E-04 -.499E-03
0.113E+03 0.319E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 -.132E-02 -.325E-03 0.932E-03
-.129E+02 -.343E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.861E+00 0.286E+01 0.197E-02 -.662E-03 0.841E-03
0.760E+01 -.626E+02 -.270E+02 -.767E+01 0.651E+02 0.289E+02 0.597E-01 -.245E+01 -.190E+01 0.163E-02 -.841E-03 -.780E-03
-.138E+02 0.412E+02 -.852E+01 0.153E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.159E+01 0.381E-03 0.277E-02 -.883E-03
-.720E+01 0.227E+02 0.562E+02 0.732E+01 -.234E+02 -.592E+02 -.118E+00 0.728E+00 0.299E+01 0.833E-03 0.227E-02 0.240E-02
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.323E+00 0.194E+01 0.205E+01 0.125E+01 0.751E-03 0.702E-03 -.102E-02
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.156E-02 0.105E-02 -.138E-02
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 -.109E-02 0.870E-03 -.709E-03
-.189E+02 -.432E+02 -.785E+02 0.223E+02 0.474E+02 0.833E+02 -.338E+01 -.420E+01 -.474E+01 0.137E-02 0.140E-02 0.571E-03
-.417E+02 -.386E+02 0.690E+02 0.465E+02 0.408E+02 -.739E+02 -.478E+01 -.216E+01 0.492E+01 -.533E-02 -.294E-02 0.512E-02
-.774E+00 -.541E+02 -.593E+02 0.191E+01 0.573E+02 0.656E+02 -.116E+01 -.319E+01 -.632E+01 -.117E-02 -.421E-02 -.732E-02
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.552E+00 -.104E+00 -.523E+01 -.755E-03 0.188E-04 -.312E-03
-.935E+02 0.162E+02 -.782E+01 0.984E+02 -.180E+02 0.698E+01 -.489E+01 0.182E+01 0.845E+00 -.892E-03 -.177E-03 -.597E-03
-.361E+02 -.626E+02 0.744E+02 0.391E+02 0.695E+02 -.773E+02 -.297E+01 -.687E+01 0.288E+01 -.872E-03 -.772E-03 -.199E-03
0.144E+02 -.406E+01 -.813E+02 -.145E+02 0.306E+01 0.866E+02 0.284E-01 0.100E+01 -.530E+01 -.975E-03 0.456E-04 -.118E-02
0.415E+02 0.248E+02 0.514E+01 -.448E+02 -.284E+02 -.748E+01 0.326E+01 0.365E+01 0.235E+01 -.152E-02 -.534E-03 -.192E-02
0.402E+02 -.653E+02 -.104E+02 -.423E+02 0.701E+02 0.959E+01 0.212E+01 -.481E+01 0.774E+00 -.710E-03 -.115E-02 -.107E-02
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.869E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.387E-03 -.409E-03 0.115E-03
0.423E+01 -.354E+02 -.735E+02 -.400E+01 0.359E+02 0.788E+02 -.230E+00 -.557E+00 -.533E+01 -.406E-03 -.136E-03 0.781E-04
0.620E+02 -.147E+02 -.430E+00 -.668E+02 0.124E+02 -.672E+00 0.474E+01 0.232E+01 0.111E+01 -.279E-03 -.436E-03 -.116E-03
-.356E+02 -.889E+02 0.867E+02 0.376E+02 0.952E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.440E-03 -.444E-03 -.428E-03
-.371E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.337E+00 -.605E+01 -.568E+01 -.299E-03 0.279E-03 0.319E-03
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.724E+00 0.159E+00 0.298E+01 -.199E-02 -.277E-03 0.501E-03
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.843E+00 -.170E+01 0.213E-03 0.901E-04 -.301E-02
0.374E+02 0.437E+02 -.234E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.979E+00 0.188E-02 0.143E-02 -.116E-03
0.704E+01 0.134E+01 0.522E+02 -.758E+01 0.453E+00 -.547E+02 0.537E+00 -.178E+01 0.249E+01 0.578E-03 0.213E-04 0.194E-02
0.375E+02 -.277E+01 -.276E+02 -.398E+02 0.477E+01 0.278E+02 0.232E+01 -.201E+01 -.180E+00 -.487E-02 0.147E-02 -.500E-02
0.187E+02 0.570E+02 -.249E+02 -.197E+02 -.598E+02 0.254E+02 0.111E+01 0.286E+01 -.378E+00 -.338E-02 -.267E-02 -.458E-02
-.282E+02 -.580E+02 -.550E+02 0.296E+02 0.649E+02 0.567E+02 -.133E+01 -.689E+01 -.167E+01 0.478E-02 0.225E-01 0.407E-02
-.756E+02 0.572E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.568E+01 0.415E+01 -.147E+01 0.186E-01 -.125E-01 0.331E-02
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.514E+01 -.153E+01 0.477E+01 -.572E-02 -.324E-03 0.487E-02
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 -.274E-02 0.606E-02 -.382E-02
-----------------------------------------------------------------------------------------------
0.394E+02 -.588E+02 -.325E+02 -.405E-12 -.227E-12 0.782E-13 -.393E+02 0.587E+02 0.327E+02 0.205E-02 0.207E-01 -.166E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23011 10.56448 4.71050 -0.006498 0.003752 -0.007538
7.78894 7.96140 3.97749 0.004005 -0.000772 0.001983
3.88311 9.14044 3.22911 -0.000956 -0.003766 -0.000114
19.57570 12.75142 7.48006 0.001312 0.005780 0.002878
16.67850 11.59725 7.49788 0.023279 0.028316 0.000740
18.07761 15.49363 7.47791 0.000139 -0.005251 0.002301
7.84803 9.82506 4.08284 0.015500 0.006307 0.014284
4.82915 10.73481 3.49554 0.005020 -0.001739 -0.000939
10.59189 10.80919 5.22402 0.026715 -0.014566 0.007975
13.26698 9.51999 5.23494 -0.024366 -0.018071 -0.004041
11.02258 8.46672 7.09019 0.000705 0.026944 -0.003717
18.39128 11.47482 6.76138 -0.003912 0.019700 -0.011061
19.50527 14.48470 6.80740 -0.011642 -0.007535 -0.010151
19.30011 8.42244 6.70707 -0.017295 0.002787 -0.036462
17.35311 6.39446 5.65105 0.048371 -0.075631 -0.033338
17.20072 7.31276 8.57649 -0.133491 -0.033227 -0.213406
8.22669 10.48889 2.61646 -0.009917 -0.019651 -0.000861
9.04731 10.23046 5.14779 -0.014973 -0.005383 -0.017442
5.56431 11.25080 2.08128 0.004212 0.000579 -0.002104
3.76876 11.95811 3.89863 0.008880 -0.004121 0.004156
18.32234 11.64026 5.11625 -0.005930 0.015390 0.001267
18.98173 9.98014 7.12522 0.024760 -0.013335 0.019108
19.37557 14.26958 5.15006 0.019552 -0.003379 0.004659
20.93360 15.31147 7.04222 0.008435 0.012611 0.006600
11.63444 9.55066 5.84817 -0.005054 0.001354 0.005723
10.14925 9.22342 8.37141 -0.014191 -0.018551 -0.008824
13.92543 11.11368 5.32757 -0.013874 0.021577 -0.014293
17.94031 7.37877 6.97880 0.020238 0.038287 0.128620
18.25631 7.68792 9.88056 0.099833 0.012255 0.045007
18.40482 5.14060 5.09208 -0.034220 0.035317 -0.016726
5.88178 9.99259 5.58777 -0.000091 -0.002483 -0.001460
6.46483 11.58120 5.07328 0.005555 0.001437 -0.005451
7.45987 10.88916 2.15532 -0.001859 0.004668 -0.009417
7.63451 7.50233 4.96564 -0.001658 -0.003983 -0.005468
8.74092 7.58146 3.57571 -0.008631 -0.002261 0.006591
6.98599 7.61929 3.30703 -0.005415 -0.000889 -0.000662
3.08758 9.26375 2.47842 -0.002549 0.004808 -0.003447
3.41714 8.78511 4.16182 -0.002468 0.003570 -0.001080
4.55548 8.34434 2.87478 -0.003661 0.001662 0.000933
5.00979 11.71296 1.43292 -0.003133 0.000975 0.002146
2.91749 11.71068 4.28996 -0.002414 -0.004146 0.003166
11.08361 11.20840 3.87515 -0.003758 0.004087 0.010298
10.55783 11.98605 6.13977 -0.002519 0.004085 0.001622
13.98786 8.47162 6.02480 -0.004389 0.003112 -0.009103
13.33056 9.17346 3.78374 0.001596 -0.007720 -0.008314
10.07812 7.48350 6.48630 0.000840 -0.001626 -0.000093
12.20661 7.78205 7.67985 0.002762 -0.005161 -0.002847
9.20044 9.55271 8.20731 0.008092 -0.001411 -0.000306
10.62952 9.83068 9.03153 -0.003329 0.007685 0.000590
14.61248 11.41306 4.63806 -0.007594 -0.008027 0.012284
14.10070 11.55744 6.22696 -0.029911 -0.009509 -0.047841
19.45159 12.78248 8.57630 0.003470 0.000442 -0.001588
20.59743 12.37550 7.29324 0.006518 0.007219 -0.001144
18.69202 12.48794 4.78921 -0.007074 -0.013444 0.003996
16.68334 11.39856 8.57891 0.001051 0.004912 0.044263
16.01703 10.85879 7.02054 0.036473 -0.012339 0.014797
16.24533 12.59739 7.33439 0.013208 -0.021740 0.010143
18.05496 16.50214 7.03721 -0.001434 0.004159 -0.003005
18.13928 15.60396 8.57194 -0.001673 0.003268 0.003335
17.11542 15.01015 7.24988 0.006247 0.006498 0.002796
19.61667 15.01735 4.58087 0.001991 0.002516 -0.005459
20.94389 16.01254 7.71145 0.000110 -0.001383 -0.004549
19.64666 8.32127 5.25578 0.001403 0.003310 0.009562
20.47578 8.01482 7.52874 0.005328 0.004963 0.014184
16.10054 5.75417 6.14414 -0.008463 0.008943 0.009011
17.10873 7.25171 4.45719 -0.002916 0.006050 0.006005
16.08475 8.30051 8.66894 0.010918 -0.006088 0.031294
16.68399 5.92442 8.75171 0.014086 -0.000412 0.026048
18.45392 8.65953 10.10468 -0.004957 0.012036 0.014630
19.06697 7.10559 10.07685 -0.003123 0.002982 0.014635
19.14354 5.36181 4.42808 -0.014816 0.001356 0.005566
18.69144 4.38529 5.71056 -0.006452 -0.008103 -0.000941
-----------------------------------------------------------------------------------
total drift: 0.031337 -0.041337 0.022902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5003709137 eV
energy without entropy= -383.5408234984 energy(sigma->0) = -383.51385511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.974 2.195 0.006 3.175
29 0.963 2.240 0.014 3.217
30 0.963 2.233 0.014 3.210
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 719.160
User time (sec): 637.345
System time (sec): 81.815
Elapsed time (sec): 720.188
Maximum memory used (kb): 1307240.
Average memory used (kb): N/A
Minor page faults: 376781
Major page faults: 0
Voluntary context switches: 13085