./iterations/neb0_image04_iter21_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:35:58
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.496- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.65
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210305490 0.527763440 0.318235660
0.262257340 0.397570660 0.269451900
0.132060600 0.456534730 0.219546860
0.650002860 0.638147980 0.494397190
0.553718550 0.580516500 0.496342170
0.599958350 0.775192790 0.494249900
0.264222220 0.490754790 0.276444510
0.163616900 0.536224480 0.237274730
0.355655000 0.539978580 0.352525950
0.444671290 0.475338890 0.352982920
0.370036650 0.422850320 0.476968500
0.610593440 0.574306470 0.446637390
0.647525120 0.724731230 0.449496940
0.640750260 0.421607760 0.442927490
0.575848570 0.320235760 0.372452680
0.570700850 0.366086580 0.567510560
0.276780390 0.523742070 0.178556580
0.304174650 0.511075810 0.347357990
0.188100290 0.562090510 0.142960690
0.128263480 0.597339790 0.264284370
0.607951780 0.582585990 0.337028290
0.630209470 0.499508240 0.470819680
0.643328760 0.713929150 0.339065110
0.695154770 0.766133310 0.465187140
0.390318460 0.477044730 0.394232250
0.340902680 0.460652580 0.562360250
0.466222000 0.555333820 0.358454060
0.595375240 0.369454470 0.461029800
0.605925280 0.384868210 0.654462890
0.610850100 0.257517430 0.335156880
0.198685400 0.499146670 0.376714460
0.218156340 0.578602980 0.342405250
0.251287930 0.543987370 0.147858600
0.257093680 0.374565780 0.335272720
0.293972430 0.378535640 0.242692430
0.235480820 0.380495920 0.224737430
0.105551410 0.462748310 0.169487260
0.116519300 0.438807970 0.281726930
0.154453260 0.416724870 0.195927880
0.169592360 0.585195380 0.099784880
0.099872560 0.584973080 0.290306760
0.372079780 0.559970860 0.262679080
0.354554620 0.598858500 0.413624050
0.468876530 0.423249270 0.405758010
0.446934700 0.457941190 0.256229590
0.338581580 0.373704560 0.436650910
0.409534790 0.388601540 0.516182310
0.309283280 0.477138000 0.551376760
0.356903680 0.491067270 0.606339420
0.489647600 0.569985170 0.313333320
0.471987520 0.577428970 0.418475330
0.645791610 0.639597230 0.567457120
0.684052990 0.619368090 0.481947340
0.620401390 0.624808620 0.315044490
0.553664880 0.570604450 0.568520330
0.532049030 0.543118510 0.464477030
0.539038580 0.630261670 0.484952570
0.599205180 0.825624390 0.464856180
0.602014360 0.780712960 0.567191540
0.567888820 0.751052100 0.479086020
0.651275580 0.751345900 0.301094070
0.695510010 0.801158920 0.509868930
0.652263950 0.416586060 0.346198770
0.679930630 0.401247010 0.497735650
0.534055970 0.288222640 0.405327460
0.567655100 0.363064020 0.292897770
0.533500340 0.415473440 0.573791900
0.553542820 0.296651930 0.579189530
0.612507650 0.433472080 0.669363110
0.632962020 0.355790880 0.667593230
0.635460760 0.268578650 0.290887220
0.620375750 0.219717080 0.376363190
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)
0.21030549 0.52776344 0.31823566
0.26225734 0.39757066 0.26945190
0.13206060 0.45653473 0.21954686
0.65000286 0.63814798 0.49439719
0.55371855 0.58051650 0.49634217
0.59995835 0.77519279 0.49424990
0.26422222 0.49075479 0.27644451
0.16361690 0.53622448 0.23727473
0.35565500 0.53997858 0.35252595
0.44467129 0.47533889 0.35298292
0.37003665 0.42285032 0.47696850
0.61059344 0.57430647 0.44663739
0.64752512 0.72473123 0.44949694
0.64075026 0.42160776 0.44292749
0.57584857 0.32023576 0.37245268
0.57070085 0.36608658 0.56751056
0.27678039 0.52374207 0.17855658
0.30417465 0.51107581 0.34735799
0.18810029 0.56209051 0.14296069
0.12826348 0.59733979 0.26428437
0.60795178 0.58258599 0.33702829
0.63020947 0.49950824 0.47081968
0.64332876 0.71392915 0.33906511
0.69515477 0.76613331 0.46518714
0.39031846 0.47704473 0.39423225
0.34090268 0.46065258 0.56236025
0.46622200 0.55533382 0.35845406
0.59537524 0.36945447 0.46102980
0.60592528 0.38486821 0.65446289
0.61085010 0.25751743 0.33515688
0.19868540 0.49914667 0.37671446
0.21815634 0.57860298 0.34240525
0.25128793 0.54398737 0.14785860
0.25709368 0.37456578 0.33527272
0.29397243 0.37853564 0.24269243
0.23548082 0.38049592 0.22473743
0.10555141 0.46274831 0.16948726
0.11651930 0.43880797 0.28172693
0.15445326 0.41672487 0.19592788
0.16959236 0.58519538 0.09978488
0.09987256 0.58497308 0.29030676
0.37207978 0.55997086 0.26267908
0.35455462 0.59885850 0.41362405
0.46887653 0.42324927 0.40575801
0.44693470 0.45794119 0.25622959
0.33858158 0.37370456 0.43665091
0.40953479 0.38860154 0.51618231
0.30928328 0.47713800 0.55137676
0.35690368 0.49106727 0.60633942
0.48964760 0.56998517 0.31333332
0.47198752 0.57742897 0.41847533
0.64579161 0.63959723 0.56745712
0.68405299 0.61936809 0.48194734
0.62040139 0.62480862 0.31504449
0.55366488 0.57060445 0.56852033
0.53204903 0.54311851 0.46447703
0.53903858 0.63026167 0.48495257
0.59920518 0.82562439 0.46485618
0.60201436 0.78071296 0.56719154
0.56788882 0.75105210 0.47908602
0.65127558 0.75134590 0.30109407
0.69551001 0.80115892 0.50986893
0.65226395 0.41658606 0.34619877
0.67993063 0.40124701 0.49773565
0.53405597 0.28822264 0.40532746
0.56765510 0.36306402 0.29289777
0.53350034 0.41547344 0.57379190
0.55354282 0.29665193 0.57918953
0.61250765 0.43347208 0.66936311
0.63296202 0.35579088 0.66759323
0.63546076 0.26857865 0.29088722
0.62037575 0.21971708 0.37636319
position of ions in cartesian coordinates (Angst):
6.30916470 10.55526880 4.77353490
7.86772020 7.95141320 4.04177850
3.96181800 9.13069460 3.29320290
19.50008580 12.76295960 7.41595785
16.61155650 11.61033000 7.44513255
17.99875050 15.50385580 7.41374850
7.92666660 9.81509580 4.14666765
4.90850700 10.72448960 3.55912095
10.66965000 10.79957160 5.28788925
13.34013870 9.50677780 5.29474380
11.10109950 8.45700640 7.15452750
18.31780320 11.48612940 6.69956085
19.42575360 14.49462460 6.74245410
19.22250780 8.43215520 6.64391235
17.27545710 6.40471520 5.58679020
17.12102550 7.32173160 8.51265840
8.30341170 10.47484140 2.67834870
9.12523950 10.22151620 5.21036985
5.64300870 11.24181020 2.14441035
3.84790440 11.94679580 3.96426555
18.23855340 11.65171980 5.05542435
18.90628410 9.99016480 7.06229520
19.29986280 14.27858300 5.08597665
20.85464310 15.32266620 6.97780710
11.70955380 9.54089460 5.91348375
10.22708040 9.21305160 8.43540375
13.98666000 11.10667640 5.37681090
17.86125720 7.38908940 6.91544700
18.17775840 7.69736420 9.81694335
18.32550300 5.15034860 5.02735320
5.96056200 9.98293340 5.65071690
6.54469020 11.57205960 5.13607875
7.53863790 10.87974740 2.21787900
7.71281040 7.49131560 5.02909080
8.81917290 7.57071280 3.64038645
7.06442460 7.60991840 3.37106145
3.16654230 9.25496620 2.54230890
3.49557900 8.77615940 4.22590395
4.63359780 8.33449740 2.93891820
5.08777080 11.70390760 1.49677320
2.99617680 11.69946160 4.35460140
11.16239340 11.19941720 3.94018620
10.63663860 11.97717000 6.20436075
14.06629590 8.46498540 6.08637015
13.40804100 9.15882380 3.84344385
10.15744740 7.47409120 6.54976365
12.28604370 7.77203080 7.74273465
9.27849840 9.54276000 8.27065140
10.70711040 9.82134540 9.09509130
14.68942800 11.39970340 4.69999980
14.15962560 11.54857940 6.27712995
19.37374830 12.79194460 8.51185680
20.52158970 12.38736180 7.22921010
18.61204170 12.49617240 4.72566735
16.60994640 11.41208900 8.52780495
15.96147090 10.86237020 6.96715545
16.17115740 12.60523340 7.27428855
17.97615540 16.51248780 6.97284270
18.06043080 15.61425920 8.50787310
17.03666460 15.02104200 7.18629030
19.53826740 15.02691800 4.51641105
20.86530030 16.02317840 7.64803395
19.56791850 8.33172120 5.19298155
20.39791890 8.02494020 7.46603475
16.02167910 5.76445280 6.07991190
17.02965300 7.26128040 4.39346655
16.00501020 8.30946880 8.60687850
16.60628460 5.93303860 8.68784295
18.37522950 8.66944160 10.04044665
18.98886060 7.11581760 10.01389845
19.06382280 5.37157300 4.36330830
18.61127250 4.39434160 5.64544785
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2386
Maximum index for augmentation-charges 1428 (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) : 0.1449540E+04 (-0.4420090E+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 = 14404.09245421
-Hartree energ DENC = -19921.93145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94490075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01015651
eigenvalues EBANDS = -1102.42578985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.54021699 eV
energy without entropy = 1449.53006048 energy(sigma->0) = 1449.53683149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224233E+04 (-0.1149556E+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 = 14404.09245421
-Hartree energ DENC = -19921.93145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94490075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05512098
eigenvalues EBANDS = -2326.70358586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.30738545 eV
energy without entropy = 225.25226447 energy(sigma->0) = 225.28901179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876827E+03 (-0.5843641E+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 = 14404.09245421
-Hartree energ DENC = -19921.93145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94490075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02174871
eigenvalues EBANDS = -2914.35295981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.37536077 eV
energy without entropy = -362.39710948 energy(sigma->0) = -362.38261034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7092846E+02 (-0.7066751E+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 = 14404.09245421
-Hartree energ DENC = -19921.93145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94490075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923101
eigenvalues EBANDS = -2985.29889828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30381693 eV
energy without entropy = -433.34304794 energy(sigma->0) = -433.31689394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587361E+01 (-0.1584924E+01)
number of electron 184.0000087 magnetization
augmentation part 8.2843603 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -19921.93145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94490075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949112
eigenvalues EBANDS = -2986.88651963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89117818 eV
energy without entropy = -434.93066930 energy(sigma->0) = -434.90434189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587128E+02 (-0.1475886E+02)
number of electron 184.0000071 magnetization
augmentation part 6.3918025 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20350.26859853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22311546
PAW double counting = 10123.71053412 -9978.21789619
entropy T*S EENTRO = 0.04967502
eigenvalues EBANDS = -2532.85088599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01989631 eV
energy without entropy = -389.06957133 energy(sigma->0) = -389.03645465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448041E+01 (-0.1352350E+01)
number of electron 184.0000069 magnetization
augmentation part 6.0995947 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20493.22603048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41877836
PAW double counting = 15021.75056360 -14876.98024038
entropy T*S EENTRO = 0.02944656
eigenvalues EBANDS = -2393.89853312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57185566 eV
energy without entropy = -385.60130222 energy(sigma->0) = -385.58167118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1458938E+01 (-0.2270798E+00)
number of electron 184.0000070 magnetization
augmentation part 6.1955555 magnetization
Broyden mixing:
rms(total) = 0.43582E+00 rms(broyden)= 0.43575E+00
rms(prec ) = 0.45515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2679 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20566.49565958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38290139
PAW double counting = 17233.30101671 -17088.74058372
entropy T*S EENTRO = 0.03625775
eigenvalues EBANDS = -2322.93101005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11291769 eV
energy without entropy = -384.14917544 energy(sigma->0) = -384.12500361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5410963E+00 (-0.1662462E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1686416 magnetization
Broyden mixing:
rms(total) = 0.13094E+00 rms(broyden)= 0.13080E+00
rms(prec ) = 0.14922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.2897 1.1040 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20648.97248900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55224474
PAW double counting = 18921.54742697 -18777.29374783
entropy T*S EENTRO = 0.01871259
eigenvalues EBANDS = -2243.75812866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57182138 eV
energy without entropy = -383.59053397 energy(sigma->0) = -383.57805891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7990035E-01 (-0.1726752E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1596390 magnetization
Broyden mixing:
rms(total) = 0.91759E-01 rms(broyden)= 0.91701E-01
rms(prec ) = 0.10834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.2916 1.1748 0.9786 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20666.34902279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00695409
PAW double counting = 18989.01271596 -18844.73082289
entropy T*S EENTRO = 0.03647127
eigenvalues EBANDS = -2226.80237647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49192103 eV
energy without entropy = -383.52839230 energy(sigma->0) = -383.50407812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434909E-01 (-0.8683997E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1573301 magnetization
Broyden mixing:
rms(total) = 0.64109E-01 rms(broyden)= 0.63998E-01
rms(prec ) = 0.79704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.1413 1.7146 1.0542 1.0542 0.7867 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20680.12027373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27586622
PAW double counting = 19007.30076588 -18862.97454811
entropy T*S EENTRO = 0.04510361
eigenvalues EBANDS = -2213.31864560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45757194 eV
energy without entropy = -383.50267554 energy(sigma->0) = -383.47260647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1680299E-01 (-0.2333246E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1540683 magnetization
Broyden mixing:
rms(total) = 0.72581E-01 rms(broyden)= 0.72370E-01
rms(prec ) = 0.86484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.1817 1.7154 1.0132 1.0132 0.9685 0.9685 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20695.68593374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53702012
PAW double counting = 18987.16208751 -18842.78674009
entropy T*S EENTRO = 0.04900450
eigenvalues EBANDS = -2198.05036705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44076895 eV
energy without entropy = -383.48977344 energy(sigma->0) = -383.45710378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9311217E-02 (-0.5260608E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1511036 magnetization
Broyden mixing:
rms(total) = 0.61147E-01 rms(broyden)= 0.60897E-01
rms(prec ) = 0.73937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.2981 2.2981 1.1449 1.1449 0.9481 0.7260 0.7260 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20702.93301803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67411752
PAW double counting = 18991.93361036 -18847.54743248
entropy T*S EENTRO = 0.04921008
eigenvalues EBANDS = -2190.94210497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43145773 eV
energy without entropy = -383.48066780 energy(sigma->0) = -383.44786109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4725292E-02 (-0.7032694E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1532754 magnetization
Broyden mixing:
rms(total) = 0.78104E-01 rms(broyden)= 0.77805E-01
rms(prec ) = 0.87833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.5761 2.5761 1.1035 1.1035 0.9257 0.9186 0.9186 0.3457 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20718.32493356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89969069
PAW double counting = 18974.53067818 -18830.10474959
entropy T*S EENTRO = 0.05356554
eigenvalues EBANDS = -2175.81514349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42673244 eV
energy without entropy = -383.48029798 energy(sigma->0) = -383.44458762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7977661E-02 (-0.2486635E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1512012 magnetization
Broyden mixing:
rms(total) = 0.30693E-01 rms(broyden)= 0.30481E-01
rms(prec ) = 0.38675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
3.0720 2.5719 0.9583 0.9583 1.0877 1.0877 0.9902 0.6783 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20728.62602486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04405520
PAW double counting = 18958.84136580 -18814.39715352
entropy T*S EENTRO = 0.05222168
eigenvalues EBANDS = -2165.66737887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41875478 eV
energy without entropy = -383.47097645 energy(sigma->0) = -383.43616200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3638054E-02 (-0.9202753E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1487620 magnetization
Broyden mixing:
rms(total) = 0.17888E-01 rms(broyden)= 0.17802E-01
rms(prec ) = 0.23088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
3.2329 2.5393 1.1170 1.1170 0.9664 0.9664 0.9657 0.6324 0.6324 0.2995
0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20738.05057674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15645884
PAW double counting = 18942.46143236 -18798.00588332
entropy T*S EENTRO = 0.04954597
eigenvalues EBANDS = -2156.36752975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42239283 eV
energy without entropy = -383.47193880 energy(sigma->0) = -383.43890815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4729169E-02 (-0.2853818E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1486665 magnetization
Broyden mixing:
rms(total) = 0.10997E-01 rms(broyden)= 0.10984E-01
rms(prec ) = 0.16396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
3.9081 2.5183 1.9788 0.9269 0.9269 1.1534 1.0658 1.0658 0.5706 0.5706
0.2984 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20741.86261923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18790069
PAW double counting = 18937.54844150 -18793.09099002
entropy T*S EENTRO = 0.05013182
eigenvalues EBANDS = -2152.59414657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42712200 eV
energy without entropy = -383.47725382 energy(sigma->0) = -383.44383261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1468754E-01 (-0.8307849E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1475969 magnetization
Broyden mixing:
rms(total) = 0.23219E-01 rms(broyden)= 0.23174E-01
rms(prec ) = 0.26646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
4.1211 2.4961 1.9214 1.1693 0.9181 0.9181 0.8768 0.8768 0.9654 0.8922
0.4703 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20751.97512180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25323009
PAW double counting = 18925.39523799 -18780.93564225
entropy T*S EENTRO = 0.04946767
eigenvalues EBANDS = -2142.56314104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44180954 eV
energy without entropy = -383.49127720 energy(sigma->0) = -383.45829876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3121865E-02 (-0.3101962E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1483391 magnetization
Broyden mixing:
rms(total) = 0.82138E-02 rms(broyden)= 0.81687E-02
rms(prec ) = 0.10242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
4.4272 2.4578 1.8534 1.4227 1.1481 1.1481 0.9800 0.8646 0.8646 0.7350
0.7350 0.4731 0.2982 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20753.84353823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26134883
PAW double counting = 18924.81604392 -18780.35498176
entropy T*S EENTRO = 0.04989051
eigenvalues EBANDS = -2140.70785447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44493140 eV
energy without entropy = -383.49482192 energy(sigma->0) = -383.46156157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8056155E-02 (-0.6129077E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1480693 magnetization
Broyden mixing:
rms(total) = 0.44987E-02 rms(broyden)= 0.44869E-02
rms(prec ) = 0.61027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
5.4051 2.6149 2.3716 1.3400 1.3400 1.1490 1.0636 0.8866 0.8866 0.8220
0.8220 0.7291 0.4763 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20756.57845359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26554381
PAW double counting = 18927.17431685 -18782.71235687
entropy T*S EENTRO = 0.05002674
eigenvalues EBANDS = -2137.98622430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45298756 eV
energy without entropy = -383.50301429 energy(sigma->0) = -383.46966314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7147310E-02 (-0.4912971E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1478401 magnetization
Broyden mixing:
rms(total) = 0.32453E-02 rms(broyden)= 0.32329E-02
rms(prec ) = 0.40777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
6.2351 2.9610 2.4304 1.6851 1.2244 1.2244 0.9097 0.9097 0.8419 0.8419
0.9156 0.9156 0.7628 0.4757 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20759.24616149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26888987
PAW double counting = 18927.87184145 -18783.40915032
entropy T*S EENTRO = 0.05010592
eigenvalues EBANDS = -2135.32982011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46013487 eV
energy without entropy = -383.51024079 energy(sigma->0) = -383.47683684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4428717E-02 (-0.2409998E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1479834 magnetization
Broyden mixing:
rms(total) = 0.20686E-02 rms(broyden)= 0.20659E-02
rms(prec ) = 0.25967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
6.6600 3.2095 2.4107 1.6518 1.4060 1.4060 1.1228 1.1228 0.9226 0.9226
0.8157 0.8157 0.7719 0.7719 0.4767 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20760.31309873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26526102
PAW double counting = 18929.14738473 -18784.68444663
entropy T*S EENTRO = 0.05021250
eigenvalues EBANDS = -2134.26403628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46456359 eV
energy without entropy = -383.51477609 energy(sigma->0) = -383.48130109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3302319E-02 (-0.1597406E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1478960 magnetization
Broyden mixing:
rms(total) = 0.14259E-02 rms(broyden)= 0.14242E-02
rms(prec ) = 0.17786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
7.2858 3.3945 2.2620 1.9356 1.9356 1.3536 1.1032 1.1032 0.9614 0.9614
0.8384 0.8384 0.8066 0.8066 0.7560 0.4764 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20760.82808077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26266095
PAW double counting = 18930.63337291 -18786.17050081
entropy T*S EENTRO = 0.05023275
eigenvalues EBANDS = -2133.74971074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46786590 eV
energy without entropy = -383.51809866 energy(sigma->0) = -383.48461016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1710270E-02 (-0.5391603E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1479051 magnetization
Broyden mixing:
rms(total) = 0.11238E-02 rms(broyden)= 0.11229E-02
rms(prec ) = 0.13625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
7.7043 3.7770 2.4433 2.4433 1.5249 1.2607 1.2607 1.3181 0.9385 0.9385
0.8443 0.8443 0.9260 0.9260 0.8193 0.8193 0.4763 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.05581290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25941595
PAW double counting = 18931.00939853 -18786.54591014
entropy T*S EENTRO = 0.05017761
eigenvalues EBANDS = -2133.52100503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46957617 eV
energy without entropy = -383.51975379 energy(sigma->0) = -383.48630205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1167433E-02 (-0.5884184E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1478710 magnetization
Broyden mixing:
rms(total) = 0.71349E-03 rms(broyden)= 0.71298E-03
rms(prec ) = 0.86079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
7.8270 4.1386 2.4729 2.4729 1.4942 1.4942 1.1725 1.1725 1.1348 1.1348
0.9157 0.9157 0.8221 0.8221 0.9528 0.7930 0.7930 0.4763 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.15171120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25697065
PAW double counting = 18931.49514715 -18787.03147190
entropy T*S EENTRO = 0.05017157
eigenvalues EBANDS = -2133.42400968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47074361 eV
energy without entropy = -383.52091517 energy(sigma->0) = -383.48746746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4020194E-03 (-0.8113303E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1478362 magnetization
Broyden mixing:
rms(total) = 0.52399E-03 rms(broyden)= 0.52333E-03
rms(prec ) = 0.64637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.2992 4.7088 2.5899 2.5899 1.7344 1.7344 1.3422 1.3422 1.1477 1.1477
1.0493 0.9264 0.9264 0.8319 0.8319 0.8238 0.8238 0.7867 0.4763 0.2980
0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.18634106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25672921
PAW double counting = 18931.66058378 -18787.19717189
entropy T*S EENTRO = 0.05020156
eigenvalues EBANDS = -2133.38930703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47114563 eV
energy without entropy = -383.52134718 energy(sigma->0) = -383.48787948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3950623E-03 (-0.2484954E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1478363 magnetization
Broyden mixing:
rms(total) = 0.43576E-03 rms(broyden)= 0.43439E-03
rms(prec ) = 0.48795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
8.3235 5.2624 2.6286 2.6286 1.9175 1.9175 1.1538 1.1538 1.2698 1.1572
1.1572 0.9205 0.9205 0.8317 0.8317 0.8490 0.8490 0.7870 0.7870 0.2980
0.2980 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.21926233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25607068
PAW double counting = 18931.37466564 -18786.91131498
entropy T*S EENTRO = 0.05018663
eigenvalues EBANDS = -2133.35604613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47154069 eV
energy without entropy = -383.52172732 energy(sigma->0) = -383.48826957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9700026E-04 (-0.2454641E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1478328 magnetization
Broyden mixing:
rms(total) = 0.25166E-03 rms(broyden)= 0.25148E-03
rms(prec ) = 0.29448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
8.4496 5.3600 2.7438 2.7438 1.9885 1.9885 1.2222 1.2222 1.1885 1.1885
1.1967 0.9359 0.9359 0.8369 0.8369 0.9440 0.9440 0.8454 0.8454 0.8140
0.2980 0.2980 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.21487829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25576946
PAW double counting = 18931.45419472 -18786.99085504
entropy T*S EENTRO = 0.05018030
eigenvalues EBANDS = -2133.36020864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47163769 eV
energy without entropy = -383.52181799 energy(sigma->0) = -383.48836446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8117156E-04 (-0.5287962E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1478180 magnetization
Broyden mixing:
rms(total) = 0.30085E-03 rms(broyden)= 0.30047E-03
rms(prec ) = 0.33001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
8.5816 5.7433 3.0719 2.5573 2.1326 2.1326 1.1399 1.1399 1.2586 1.2586
1.1879 1.1879 1.0646 0.9214 0.9214 0.8307 0.8307 0.8198 0.8198 0.7826
0.7826 0.4763 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.22164243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25561142
PAW double counting = 18931.29708704 -18786.83373567
entropy T*S EENTRO = 0.05016338
eigenvalues EBANDS = -2133.35336240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47171886 eV
energy without entropy = -383.52188224 energy(sigma->0) = -383.48843999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4189268E-04 (-0.1410723E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1478214 magnetization
Broyden mixing:
rms(total) = 0.23609E-03 rms(broyden)= 0.23593E-03
rms(prec ) = 0.25320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
8.6127 6.0934 3.5070 2.5732 2.0209 2.0209 1.6729 1.3089 1.3089 1.0317
1.0317 1.0852 1.0852 0.9398 0.9398 0.8351 0.8351 0.9651 0.8515 0.8515
0.8088 0.8088 0.4763 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.22859604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25558215
PAW double counting = 18931.29208925 -18786.82873509
entropy T*S EENTRO = 0.05016637
eigenvalues EBANDS = -2133.34642720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47176075 eV
energy without entropy = -383.52192713 energy(sigma->0) = -383.48848288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2906337E-04 (-0.1111056E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1478284 magnetization
Broyden mixing:
rms(total) = 0.14515E-03 rms(broyden)= 0.14510E-03
rms(prec ) = 0.15700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
8.7193 6.3016 3.7785 2.5352 2.5352 1.9193 1.9193 1.1391 1.1391 1.3399
1.3399 1.1506 1.1506 0.2980 0.2980 1.0775 0.9299 0.9299 0.8343 0.8343
0.4763 0.8637 0.8637 0.7982 0.7982 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.23592731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25568768
PAW double counting = 18931.24558307 -18786.78223582
entropy T*S EENTRO = 0.05016666
eigenvalues EBANDS = -2133.33922391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47178982 eV
energy without entropy = -383.52195648 energy(sigma->0) = -383.48851204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1434910E-04 (-0.9146502E-07)
number of electron 184.0000069 magnetization
augmentation part 6.1478217 magnetization
Broyden mixing:
rms(total) = 0.70882E-04 rms(broyden)= 0.70678E-04
rms(prec ) = 0.80617E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
8.7475 6.4622 4.0362 2.7124 2.4067 1.9463 1.9463 1.1342 1.1342 1.3676
1.3676 1.3403 0.2980 0.2980 1.0938 1.0938 0.9315 0.9315 0.8335 0.8335
0.4763 0.9273 0.9273 0.8097 0.8097 0.7671 0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.24391293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25581586
PAW double counting = 18931.23886014 -18786.77554876
entropy T*S EENTRO = 0.05017112
eigenvalues EBANDS = -2133.33134939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47180417 eV
energy without entropy = -383.52197528 energy(sigma->0) = -383.48852787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7407023E-05 (-0.4105336E-07)
number of electron 184.0000069 magnetization
augmentation part 6.1478217 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.09245421
-Hartree energ DENC = -20761.24639125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25577928
PAW double counting = 18931.21875043 -18786.75541740
entropy T*S EENTRO = 0.05017419
eigenvalues EBANDS = -2133.32886662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47181157 eV
energy without entropy = -383.52198577 energy(sigma->0) = -383.48853630
--------------------------------------------------------------------------------------------------------
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 -57.5822 2 -57.4191 3 -57.9644 4 -57.6535 5 -57.5670
6 -58.0308 7 -93.0627 8 -93.5193 9 -93.0474 10 -92.7881
11 -92.7658 12 -93.1858 13 -93.5825 14 -93.1362 15 -92.8197
16 -92.7861 17 -79.3649 18 -79.7115 19 -80.4270 20 -80.2404
21 -79.5384 22 -79.8189 23 -80.5132 24 -80.2925 25 -71.9749
26 -72.2174 27 -72.2388 28 -71.9342 29 -72.1491 30 -72.3259
31 -41.6976 32 -41.6033 33 -43.4090 34 -41.2163 35 -41.1727
36 -41.2751 37 -41.7620 38 -41.7989 39 -41.7327 40 -44.7510
41 -44.6857 42 -39.7473 43 -39.7223 44 -39.7192 45 -39.7552
46 -39.7149 47 -39.7979 48 -42.9118 49 -42.9305 50 -42.8940
51 -42.9599 52 -41.7764 53 -41.6891 54 -43.5706 55 -41.3898
56 -41.3440 57 -41.4968 58 -41.8250 59 -41.8544 60 -41.8051
61 -44.8348 62 -44.7297 63 -39.9217 64 -39.8455 65 -39.8338
66 -39.8311 67 -39.7308 68 -39.7949 69 -42.9071 70 -42.9098
71 -43.0321 72 -43.0515
E-fermi : -5.1792 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0706 2.00000
2 -25.0016 2.00000
3 -24.5137 2.00000
4 -24.4456 2.00000
5 -24.1780 2.00000
6 -24.0615 2.00000
7 -23.6679 2.00000
8 -23.5294 2.00000
9 -20.5152 2.00000
10 -20.5125 2.00000
11 -20.3271 2.00000
12 -20.3201 2.00000
13 -19.5441 2.00000
14 -19.5376 2.00000
15 -17.3080 2.00000
16 -17.2265 2.00000
17 -16.8223 2.00000
18 -16.6974 2.00000
19 -16.4171 2.00000
20 -16.2724 2.00000
21 -13.7218 2.00000
22 -13.5902 2.00000
23 -13.3771 2.00000
24 -13.2276 2.00000
25 -12.8064 2.00000
26 -12.7584 2.00000
27 -12.5678 2.00000
28 -12.5076 2.00000
29 -12.2728 2.00000
30 -12.1343 2.00000
31 -11.7151 2.00000
32 -11.6208 2.00000
33 -11.4422 2.00000
34 -11.3455 2.00000
35 -11.3056 2.00000
36 -11.2959 2.00000
37 -10.5658 2.00000
38 -10.5154 2.00000
39 -10.2531 2.00000
40 -10.1732 2.00000
41 -10.0220 2.00000
42 -9.9212 2.00000
43 -9.8621 2.00000
44 -9.7821 2.00000
45 -9.6613 2.00000
46 -9.6434 2.00000
47 -9.5511 2.00000
48 -9.5143 2.00000
49 -9.4471 2.00000
50 -9.3877 2.00000
51 -9.2901 2.00000
52 -9.2024 2.00000
53 -9.1592 2.00000
54 -9.0970 2.00000
55 -9.0757 2.00000
56 -8.9356 2.00000
57 -8.8151 2.00000
58 -8.7106 2.00000
59 -8.6381 2.00000
60 -8.6370 2.00000
61 -8.4784 2.00000
62 -8.4439 2.00000
63 -8.2239 2.00000
64 -8.1815 2.00000
65 -8.1080 2.00000
66 -8.0680 2.00000
67 -7.9232 2.00000
68 -7.9209 2.00000
69 -7.8671 2.00000
70 -7.7855 2.00000
71 -7.5304 2.00000
72 -7.4666 2.00000
73 -7.4392 2.00000
74 -7.3483 2.00000
75 -7.2011 2.00000
76 -7.1132 2.00000
77 -7.0646 2.00000
78 -7.0338 2.00000
79 -6.8850 2.00000
80 -6.8503 2.00000
81 -6.7833 2.00000
82 -6.7268 2.00000
83 -6.7166 2.00000
84 -6.5617 2.00000
85 -6.1025 2.00000
86 -6.0525 2.00000
87 -5.9472 2.00000
88 -5.8882 2.00001
89 -5.3880 2.05825
90 -5.3878 2.05807
91 -5.3395 1.98086
92 -5.3145 1.90282
93 -0.8342 -0.00000
94 -0.7614 -0.00000
95 -0.3734 -0.00000
96 -0.3128 -0.00000
97 -0.1971 -0.00000
98 -0.1085 -0.00000
99 -0.0459 -0.00000
100 -0.0156 -0.00000
101 0.1505 0.00000
102 0.2518 0.00000
103 0.2860 0.00000
104 0.3413 0.00000
105 0.3848 0.00000
106 0.4075 0.00000
107 0.5223 0.00000
108 0.5350 0.00000
109 0.5595 0.00000
110 0.6138 0.00000
111 0.6503 0.00000
112 0.6684 0.00000
113 0.6782 0.00000
114 0.7048 0.00000
115 0.7520 0.00000
116 0.7796 0.00000
117 0.8062 0.00000
118 0.8209 0.00000
119 0.8391 0.00000
120 0.8565 0.00000
121 0.9113 0.00000
122 0.9222 0.00000
123 0.9356 0.00000
124 1.0514 0.00000
125 1.0652 0.00000
126 1.0839 0.00000
127 1.0953 0.00000
128 1.1187 0.00000
129 1.1617 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -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
-0.037 0.036 -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
0.031 -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 4995.12580 3984.81964 5424.13421 644.64162 -456.63023 1349.96506
Hartree 6972.67698 6118.67756 7669.89748 545.80062 -384.22008 1300.25308
E(xc) -723.84748 -724.15044 -723.94536 0.27296 -0.29725 -0.06534
Local -13959.19985-12092.60662-15061.51932 -1182.80598 819.12404 -2652.17507
n-local -65.34821 -62.89403 -64.59589 -0.09193 -0.27783 -1.29465
augment 10.94860 10.19958 10.07267 -0.35284 1.46658 -0.05236
Kinetic 2746.31365 2742.21244 2722.14043 -7.15865 20.80772 3.78795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5677684 -10.9791237 -11.0530467 0.3057952 -0.0270541 0.4186776
in kB -1.8812710 -1.9545003 -1.9676601 0.0544376 -0.0048162 0.0745329
external PRESSURE = -1.9344771 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.448E-04 -.265E-04 0.722E-04
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.315E+00 -.303E+01 -.269E+00 0.193E-04 -.994E-04 -.258E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.245E+00 -.262E-04 -.756E-05 0.744E-05
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0.716E+02 -.607E+02 -.951E+02 -.688E+02 0.600E+02 0.939E+02 -.284E+01 0.604E+00 0.126E+01 0.974E-04 0.154E-04 0.152E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 -.467E-05 -.219E-04 0.106E-03
0.833E+02 0.548E+02 -.120E+01 -.855E+02 -.566E+02 -.377E+00 0.216E+01 0.180E+01 0.157E+01 -.107E-03 -.918E-04 -.165E-03
0.116E+03 0.230E+02 -.216E+02 -.116E+03 -.259E+02 0.233E+02 0.146E+00 0.289E+01 -.166E+01 0.100E-04 -.236E-04 -.209E-05
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-.415E+02 -.893E+02 -.563E+02 0.394E+02 0.889E+02 0.589E+02 0.207E+01 0.436E+00 -.261E+01 0.528E-04 -.226E-04 -.474E-04
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0.531E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.181E+01 0.364E+00 0.161E+01 0.143E-03 -.955E-04 0.409E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.206E+00 -.195E+01 0.114E-03 -.552E-04 -.481E-04
-.865E+02 -.646E+02 0.261E+03 0.122E+03 0.618E+02 -.272E+03 -.359E+02 0.281E+01 0.105E+02 0.267E-04 -.981E-04 -.882E-04
0.750E+02 -.560E+02 -.103E+03 -.819E+02 0.531E+02 0.121E+03 0.691E+01 0.286E+01 -.177E+02 0.557E-04 -.901E-04 0.330E-04
0.640E+02 -.111E+03 0.243E+03 -.302E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.167E+01 0.381E-04 -.116E-03 -.513E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.854E+01 -.215E-04 -.596E-04 0.132E-03
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-.309E+03 -.172E+03 -.279E+02 0.335E+03 0.158E+03 0.459E+01 -.263E+02 0.139E+02 0.234E+02 0.442E-04 -.124E-03 -.179E-04
-.582E+01 0.498E+02 -.650E+01 0.570E+01 -.513E+02 0.693E+01 0.159E+00 0.157E+01 -.454E+00 -.293E-03 -.166E-03 0.206E-03
0.971E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.312E+01 -.374E-04 -.569E-04 0.102E-03
0.138E+02 -.121E+03 0.706E+02 -.278E+02 0.122E+03 -.756E+02 0.140E+02 -.464E+00 0.495E+01 0.174E-03 -.119E-03 0.931E-04
-.396E+02 0.129E+03 -.854E-01 0.385E+02 -.130E+03 0.518E+00 0.111E+01 0.649E+00 -.446E+00 0.117E-03 -.197E-03 0.784E-04
-.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 -.151E-04 -.532E-04 -.166E-03
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0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.154E-04 -.239E-05 0.319E-04
0.900E+01 -.737E+02 -.428E+02 -.787E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.136E-04 -.359E-05 0.262E-04
0.452E+02 -.465E+02 0.774E+02 -.513E+02 0.499E+02 -.813E+02 0.614E+01 -.337E+01 0.394E+01 0.443E-04 -.346E-04 0.643E-05
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.841E-05 -.167E-04 -.705E-05
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 -.360E-05 -.236E-04 -.824E-06
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.212E-04 -.172E-04 -.267E-06
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.880E-05 -.132E-06 -.868E-05
0.565E+02 0.405E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.111E-04 0.239E-05 0.235E-04
0.282E+01 0.677E+02 0.277E+02 0.433E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.361E-05 -.673E-05 -.713E-05
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.229E-04 -.317E-04 0.463E-05
0.113E+03 0.316E+00 -.449E+02 -.120E+03 -.219E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.250E-04 -.142E-04 0.365E-04
-.121E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.867E+00 0.286E+01 -.186E-04 -.102E-04 -.173E-04
0.829E+01 -.627E+02 -.271E+02 -.835E+01 0.652E+02 0.290E+02 0.576E-01 -.244E+01 -.189E+01 -.128E-04 -.547E-05 0.352E-04
-.124E+02 0.412E+02 -.860E+01 0.139E+02 -.433E+02 0.102E+02 -.149E+01 0.213E+01 -.160E+01 0.194E-05 -.800E-04 0.273E-04
-.633E+01 0.229E+02 0.568E+02 0.645E+01 -.236E+02 -.598E+02 -.131E+00 0.725E+00 0.299E+01 -.226E-04 -.571E-04 -.530E-04
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.385E+00 0.194E+01 0.205E+01 0.125E+01 0.784E-05 0.141E-05 0.148E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.295E-04 0.302E-05 0.580E-05
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 0.444E-04 -.168E-04 0.294E-04
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 -.307E-04 -.276E-04 -.211E-04
-.408E+02 -.381E+02 0.693E+02 0.457E+02 0.402E+02 -.741E+02 -.489E+01 -.212E+01 0.482E+01 0.140E-03 0.547E-04 -.139E-03
0.177E+01 -.543E+02 -.593E+02 -.679E+00 0.575E+02 0.656E+02 -.115E+01 -.319E+01 -.635E+01 0.244E-04 0.792E-04 0.179E-03
-.207E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.563E+00 -.937E-01 -.523E+01 -.646E-06 0.447E-05 0.381E-04
-.941E+02 0.161E+02 -.780E+01 0.990E+02 -.179E+02 0.695E+01 -.490E+01 0.182E+01 0.846E+00 0.149E-04 -.100E-04 -.512E-05
-.369E+02 -.628E+02 0.749E+02 0.399E+02 0.696E+02 -.778E+02 -.301E+01 -.686E+01 0.290E+01 -.248E-04 -.110E-03 0.794E-05
0.137E+02 -.457E+01 -.820E+02 -.137E+02 0.360E+01 0.873E+02 0.616E-01 0.999E+00 -.528E+01 0.591E-05 0.125E-05 0.452E-04
0.387E+02 0.249E+02 0.378E+01 -.418E+02 -.286E+02 -.609E+01 0.320E+01 0.371E+01 0.235E+01 0.517E-04 -.119E-04 0.524E-04
0.395E+02 -.663E+02 -.107E+02 -.416E+02 0.711E+02 0.986E+01 0.215E+01 -.480E+01 0.809E+00 0.182E-04 0.144E-04 0.412E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.139E-05 -.216E-04 0.230E-04
0.399E+01 -.356E+02 -.735E+02 -.376E+01 0.362E+02 0.789E+02 -.229E+00 -.558E+00 -.532E+01 -.216E-05 -.610E-05 0.398E-04
0.618E+02 -.152E+02 -.423E+00 -.666E+02 0.128E+02 -.681E+00 0.474E+01 0.232E+01 0.110E+01 0.589E-05 0.936E-06 0.241E-04
-.356E+02 -.891E+02 0.869E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.588E-05 -.639E-04 -.907E-06
-.374E+02 -.902E+02 -.711E+02 0.378E+02 0.963E+02 0.767E+02 -.339E+00 -.603E+01 -.568E+01 -.250E-05 -.427E-04 -.409E-05
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.157E+00 0.298E+01 0.892E-05 -.335E-04 0.708E-05
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.124E-04 -.371E-04 -.122E-04
0.369E+02 0.444E+02 0.825E-02 -.395E+02 -.457E+02 0.969E+00 0.262E+01 0.134E+01 -.982E+00 0.360E-04 -.346E-05 0.281E-06
0.651E+01 0.175E+01 0.527E+02 -.705E+01 0.477E-01 -.552E+02 0.542E+00 -.179E+01 0.249E+01 0.319E-04 -.339E-04 0.256E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.231E+01 -.201E+01 -.195E+00 0.442E-04 -.345E-04 0.781E-05
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.365E-04 0.299E-04 -.359E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 -.225E-05 -.136E-04 -.205E-04
-.761E+02 0.573E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 -.448E-05 0.212E-05 -.430E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.415E-04 0.169E-04 0.684E-04
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.196E-04 0.861E-04 -.189E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.584E+02 -.318E+02 -.391E-12 -.270E-12 -.249E-12 -.390E+02 0.584E+02 0.318E+02 0.764E-03 -.298E-02 0.506E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30916 10.55527 4.77353 0.002888 -0.000449 0.004765
7.86772 7.95141 4.04178 -0.005624 -0.001505 0.001830
3.96182 9.13069 3.29320 0.001015 0.003992 0.002239
19.50009 12.76296 7.41596 0.016242 -0.008363 -0.005750
16.61156 11.61033 7.44513 0.008711 -0.038466 0.058653
17.99875 15.50386 7.41375 0.001445 0.009195 -0.005086
7.92667 9.81510 4.14667 -0.014284 -0.011718 -0.012920
4.90851 10.72449 3.55912 -0.004011 0.015749 -0.007266
10.66965 10.79957 5.28789 -0.004248 0.033141 0.005636
13.34014 9.50678 5.29474 -0.043651 0.024498 -0.048959
11.10110 8.45701 7.15453 -0.009452 -0.013280 0.015986
18.31780 11.48613 6.69956 0.021623 -0.000608 0.060158
19.42575 14.49462 6.74245 0.041889 0.022640 0.013416
19.22251 8.43216 6.64391 -0.008328 -0.004667 0.018380
17.27546 6.40472 5.58679 -0.019356 -0.003253 0.016543
17.12103 7.32173 8.51266 0.012084 0.013801 0.016781
8.30341 10.47484 2.67835 0.002597 -0.011766 -0.007929
9.12524 10.22152 5.21037 -0.001111 0.005671 0.004614
5.64301 11.24181 2.14441 -0.004623 -0.003594 0.008517
3.84790 11.94680 3.96427 0.008517 -0.010320 0.001613
18.23855 11.65172 5.05542 -0.020597 -0.002663 -0.009424
18.90628 9.99016 7.06230 0.012748 0.013371 -0.004026
19.29986 14.27858 5.08598 0.003398 -0.007612 -0.013818
20.85464 15.32267 6.97781 -0.018574 0.015856 0.009689
11.70955 9.54089 5.91348 0.043579 -0.002964 -0.025702
10.22708 9.21305 8.43540 -0.010717 -0.000287 0.000567
13.98666 11.10668 5.37681 -0.033079 0.011151 -0.031096
17.86126 7.38909 6.91545 0.010357 0.006055 -0.013262
18.17776 7.69736 9.81694 0.000715 -0.005909 -0.002663
18.32550 5.15035 5.02735 0.001570 0.005429 -0.008985
5.96056 9.98293 5.65072 0.002096 0.004603 -0.004371
6.54469 11.57206 5.13608 -0.000039 -0.003899 -0.005052
7.53864 10.87975 2.21788 -0.004468 -0.000622 -0.003421
7.71281 7.49132 5.02909 -0.003496 -0.005145 0.003862
8.81917 7.57071 3.64039 0.000783 -0.004180 -0.000000
7.06442 7.60992 3.37106 0.001214 0.001169 0.001819
3.16654 9.25497 2.54231 -0.001818 0.002311 -0.001500
3.49558 8.77616 4.22590 -0.002775 0.001237 0.002704
4.63360 8.33450 2.93892 0.000283 -0.007778 -0.001409
5.08777 11.70391 1.49677 -0.005152 0.003555 -0.001287
2.99618 11.69946 4.35460 -0.001609 -0.007472 0.003096
11.16239 11.19942 3.94019 -0.002369 -0.000752 0.003004
10.63664 11.97717 6.20436 -0.002324 -0.011516 -0.006861
14.06630 8.46499 6.08637 0.006605 -0.002721 0.002310
13.40804 9.15882 3.84344 -0.016411 -0.025860 0.006510
10.15745 7.47409 6.54976 -0.003954 -0.006668 0.000336
12.28604 7.77203 7.74273 -0.001690 0.001404 -0.002728
9.27850 9.54276 8.27065 0.004522 -0.004881 0.000120
10.70711 9.82135 9.09509 -0.004245 0.001948 0.000681
14.68943 11.39970 4.70000 -0.017100 -0.021539 -0.009382
14.15963 11.54858 6.27713 -0.063883 0.008176 -0.037569
19.37375 12.79194 8.51186 0.008161 0.002797 -0.000242
20.52159 12.38736 7.22921 0.021980 0.016190 0.002148
18.61204 12.49617 4.72567 -0.001891 0.005687 -0.002860
16.60995 11.41209 8.52780 0.035563 0.028101 -0.007207
15.96147 10.86237 6.96716 0.046506 -0.003744 0.042259
16.17116 12.60523 7.27429 0.007552 -0.001368 0.012975
17.97616 16.51249 6.97284 0.001103 -0.001212 0.000246
18.06043 15.61426 8.50787 0.003358 0.001414 -0.000871
17.03666 15.02104 7.18629 -0.009361 -0.000143 -0.001067
19.53827 15.02692 4.51641 0.003218 0.002911 -0.004389
20.86530 16.02318 7.64803 -0.001262 -0.013178 -0.013822
19.56792 8.33172 5.19298 0.003546 -0.000219 -0.006394
20.39792 8.02494 7.46603 0.004324 -0.002708 0.002446
16.02168 5.76445 6.07991 0.010602 0.007812 -0.004936
17.02965 7.26128 4.39347 0.000635 0.006996 -0.007329
16.00501 8.30947 8.60688 0.000050 -0.008461 0.003524
16.60628 5.93304 8.68784 0.000707 -0.010084 0.000200
18.37523 8.66944 10.04045 -0.001945 -0.000620 -0.002914
18.98886 7.11582 10.01390 -0.005316 0.005050 -0.000627
19.06382 5.37157 4.36331 -0.001336 -0.002152 -0.003834
18.61127 4.39434 5.64545 -0.002083 -0.007565 -0.000670
-----------------------------------------------------------------------------------
total drift: -0.011419 -0.009227 -0.005317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4718115732 eV
energy without entropy= -383.5219857660 energy(sigma->0) = -383.48853630
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.982 0.235 1.896
12 0.666 0.962 0.336 1.964
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 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.164
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 0.152 0.001 0.000 0.153
65 0.151 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 699.622
User time (sec): 622.683
System time (sec): 76.939
Elapsed time (sec): 701.201
Maximum memory used (kb): 1303868.
Average memory used (kb): N/A
Minor page faults: 372350
Major page faults: 0
Voluntary context switches: 13202