iterations/neb0_image05_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:11:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.01 69 1.02 16 1.73
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 0.469- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.01
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356644380 0.540558170 0.422730640
0.369266410 0.431567360 0.569161560
0.460681730 0.525799440 0.412048030
0.585304380 0.342150120 0.309186620
0.521606980 0.383613930 0.463055790
0.508457780 0.242421390 0.267644310
0.337569710 0.507505350 0.533751370
0.411680220 0.583105640 0.418394930
0.232300000 0.491163810 0.556422920
0.176699370 0.408118020 0.679736150
0.228334110 0.342425350 0.523879910
0.580666070 0.375488640 0.426238770
0.569357820 0.253064070 0.291244610
0.646886810 0.495479460 0.459784850
0.637921630 0.604274160 0.597258060
0.607463710 0.630241460 0.407941480
0.340888560 0.567808810 0.608998350
0.284700200 0.485607950 0.525797150
0.413491760 0.627084710 0.513732450
0.412123980 0.633804020 0.330489440
0.609302630 0.326574140 0.494215430
0.603142510 0.450732070 0.431117690
0.584643430 0.214424880 0.385492910
0.599073780 0.216044740 0.211395040
0.212734770 0.412420840 0.587881010
0.229537100 0.354882850 0.410308030
0.129187070 0.456461510 0.672573510
0.631374750 0.576536210 0.486883450
0.618621290 0.610960460 0.297965480
0.690576810 0.624037250 0.633633770
0.356230150 0.500127810 0.372692950
0.331696230 0.577660700 0.400710340
0.364648320 0.599943040 0.595955790
0.365937720 0.390559940 0.520680280
0.356595110 0.413496540 0.633667640
0.404982180 0.442535380 0.577438130
0.492642520 0.552842360 0.411566280
0.459330670 0.494874840 0.351460770
0.461518020 0.491810880 0.469495490
0.438741680 0.656419440 0.523870810
0.440566410 0.642413650 0.302010160
0.226592600 0.536816540 0.634419360
0.206846630 0.517735350 0.478670010
0.163820210 0.336407040 0.687881700
0.199751890 0.432465970 0.761627270
0.274253150 0.320735890 0.548794950
0.195202090 0.289022500 0.544207090
0.255986700 0.378809770 0.382351170
0.201050550 0.365495650 0.376291580
0.129004290 0.504057410 0.696298860
0.106518130 0.450473790 0.622776380
0.565885920 0.373882880 0.263205800
0.620622880 0.347253780 0.289578160
0.607614830 0.279440290 0.476685590
0.502705920 0.416313850 0.418138500
0.520105190 0.405695370 0.530138030
0.504548500 0.334977190 0.465301310
0.499143480 0.189305220 0.263007830
0.499192730 0.266562960 0.204269890
0.488032670 0.265289850 0.320405590
0.587336520 0.166067210 0.383255740
0.585868640 0.212019630 0.152638130
0.668914900 0.466783580 0.540458700
0.678613610 0.495154060 0.383128670
0.610362010 0.666320420 0.603844430
0.621510940 0.551299290 0.658883040
0.557710800 0.629457580 0.415471870
0.624440410 0.699106700 0.425891770
0.602229050 0.572583140 0.268203070
0.650123260 0.614539870 0.273985100
0.712073870 0.586794350 0.651437310
0.707640820 0.663217800 0.606327090
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)
0.35664438 0.54055817 0.42273064
0.36926641 0.43156736 0.56916156
0.46068173 0.52579944 0.41204803
0.58530438 0.34215012 0.30918662
0.52160698 0.38361393 0.46305579
0.50845778 0.24242139 0.26764431
0.33756971 0.50750535 0.53375137
0.41168022 0.58310564 0.41839493
0.23230000 0.49116381 0.55642292
0.17669937 0.40811802 0.67973615
0.22833411 0.34242535 0.52387991
0.58066607 0.37548864 0.42623877
0.56935782 0.25306407 0.29124461
0.64688681 0.49547946 0.45978485
0.63792163 0.60427416 0.59725806
0.60746371 0.63024146 0.40794148
0.34088856 0.56780881 0.60899835
0.28470020 0.48560795 0.52579715
0.41349176 0.62708471 0.51373245
0.41212398 0.63380402 0.33048944
0.60930263 0.32657414 0.49421543
0.60314251 0.45073207 0.43111769
0.58464343 0.21442488 0.38549291
0.59907378 0.21604474 0.21139504
0.21273477 0.41242084 0.58788101
0.22953710 0.35488285 0.41030803
0.12918707 0.45646151 0.67257351
0.63137475 0.57653621 0.48688345
0.61862129 0.61096046 0.29796548
0.69057681 0.62403725 0.63363377
0.35623015 0.50012781 0.37269295
0.33169623 0.57766070 0.40071034
0.36464832 0.59994304 0.59595579
0.36593772 0.39055994 0.52068028
0.35659511 0.41349654 0.63366764
0.40498218 0.44253538 0.57743813
0.49264252 0.55284236 0.41156628
0.45933067 0.49487484 0.35146077
0.46151802 0.49181088 0.46949549
0.43874168 0.65641944 0.52387081
0.44056641 0.64241365 0.30201016
0.22659260 0.53681654 0.63441936
0.20684663 0.51773535 0.47867001
0.16382021 0.33640704 0.68788170
0.19975189 0.43246597 0.76162727
0.27425315 0.32073589 0.54879495
0.19520209 0.28902250 0.54420709
0.25598670 0.37880977 0.38235117
0.20105055 0.36549565 0.37629158
0.12900429 0.50405741 0.69629886
0.10651813 0.45047379 0.62277638
0.56588592 0.37388288 0.26320580
0.62062288 0.34725378 0.28957816
0.60761483 0.27944029 0.47668559
0.50270592 0.41631385 0.41813850
0.52010519 0.40569537 0.53013803
0.50454850 0.33497719 0.46530131
0.49914348 0.18930522 0.26300783
0.49919273 0.26656296 0.20426989
0.48803267 0.26528985 0.32040559
0.58733652 0.16606721 0.38325574
0.58586864 0.21201963 0.15263813
0.66891490 0.46678358 0.54045870
0.67861361 0.49515406 0.38312867
0.61036201 0.66632042 0.60384443
0.62151094 0.55129929 0.65888304
0.55771080 0.62945758 0.41547187
0.62444041 0.69910670 0.42589177
0.60222905 0.57258314 0.26820307
0.65012326 0.61453987 0.27398510
0.71207387 0.58679435 0.65143731
0.70764082 0.66321780 0.60632709
position of ions in cartesian coordinates (Angst):
10.69933140 10.81116340 6.34095960
11.07799230 8.63134720 8.53742340
13.82045190 10.51598880 6.18072045
17.55913140 6.84300240 4.63779930
15.64820940 7.67227860 6.94583685
15.25373340 4.84842780 4.01466465
10.12709130 10.15010700 8.00627055
12.35040660 11.66211280 6.27592395
6.96900000 9.82327620 8.34634380
5.30098110 8.16236040 10.19604225
6.85002330 6.84850700 7.85819865
17.41998210 7.50977280 6.39358155
17.08073460 5.06128140 4.36866915
19.40660430 9.90958920 6.89677275
19.13764890 12.08548320 8.95887090
18.22391130 12.60482920 6.11912220
10.22665680 11.35617620 9.13497525
8.54100600 9.71215900 7.88695725
12.40475280 12.54169420 7.70598675
12.36371940 12.67608040 4.95734160
18.27907890 6.53148280 7.41323145
18.09427530 9.01464140 6.46676535
17.53930290 4.28849760 5.78239365
17.97221340 4.32089480 3.17092560
6.38204310 8.24841680 8.81821515
6.88611300 7.09765700 6.15462045
3.87561210 9.12923020 10.08860265
18.94124250 11.53072420 7.30325175
18.55863870 12.21920920 4.46948220
20.71730430 12.48074500 9.50450655
10.68690450 10.00255620 5.59039425
9.95088690 11.55321400 6.01065510
10.93944960 11.99886080 8.93933685
10.97813160 7.81119880 7.81020420
10.69785330 8.26993080 9.50501460
12.14946540 8.85070760 8.66157195
14.77927560 11.05684720 6.17349420
13.77992010 9.89749680 5.27191155
13.84554060 9.83621760 7.04243235
13.16225040 13.12838880 7.85806215
13.21699230 12.84827300 4.53015240
6.79777800 10.73633080 9.51629040
6.20539890 10.35470700 7.18005015
4.91460630 6.72814080 10.31822550
5.99255670 8.64931940 11.42440905
8.22759450 6.41471780 8.23192425
5.85606270 5.78045000 8.16310635
7.67960100 7.57619540 5.73526755
6.03151650 7.30991300 5.64437370
3.87012870 10.08114820 10.44448290
3.19554390 9.00947580 9.34164570
16.97657760 7.47765760 3.94808700
18.61868640 6.94507560 4.34367240
18.22844490 5.58880580 7.15028385
15.08117760 8.32627700 6.27207750
15.60315570 8.11390740 7.95207045
15.13645500 6.69954380 6.97951965
14.97430440 3.78610440 3.94511745
14.97578190 5.33125920 3.06404835
14.64098010 5.30579700 4.80608385
17.62009560 3.32134420 5.74883610
17.57605920 4.24039260 2.28957195
20.06744700 9.33567160 8.10688050
20.35840830 9.90308120 5.74693005
18.31086030 13.32640840 9.05766645
18.64532820 11.02598580 9.88324560
16.73132400 12.58915160 6.23207805
18.73321230 13.98213400 6.38837655
18.06687150 11.45166280 4.02304605
19.50369780 12.29079740 4.10977650
21.36221610 11.73588700 9.77155965
21.22922460 13.26435600 9.09490635
--------------------------------------------------------------------------------------------------------
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 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2384
Maximum index for augmentation-charges 4246 (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 : 306
total energy-change (2. order) : 0.1619793E+04 (-0.4228500E+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 = 15067.77117132
-Hartree energ DENC = -20585.02543438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86931826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00945365
eigenvalues EBANDS = -932.68174519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.79271584 eV
energy without entropy = 1619.78326219 energy(sigma->0) = 1619.78956463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319626E+04 (-0.1241639E+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 = 15067.77117132
-Hartree energ DENC = -20585.02543438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86931826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04007147
eigenvalues EBANDS = -2252.33805498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.16702387 eV
energy without entropy = 300.12695240 energy(sigma->0) = 300.15366671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585707E+03 (-0.6550417E+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 = 15067.77117132
-Hartree energ DENC = -20585.02543438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86931826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01626134
eigenvalues EBANDS = -2910.88492708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.40365836 eV
energy without entropy = -358.41991970 energy(sigma->0) = -358.40907880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7497503E+02 (-0.7469809E+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 = 15067.77117132
-Hartree energ DENC = -20585.02543438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86931826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047505
eigenvalues EBANDS = -2985.87417346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37869102 eV
energy without entropy = -433.40916608 energy(sigma->0) = -433.38884937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664459E+01 (-0.1661763E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2915747 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -20585.02543438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86931826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03068050
eigenvalues EBANDS = -2987.53883800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04315012 eV
energy without entropy = -435.07383062 energy(sigma->0) = -435.05337695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4603244E+02 (-0.1496909E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3985751 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21011.34792212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19221578
PAW double counting = 10132.32632574 -9986.84298344
entropy T*S EENTRO = 0.04397407
eigenvalues EBANDS = -2535.39519339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01070645 eV
energy without entropy = -389.05468052 energy(sigma->0) = -389.02536447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494567E+01 (-0.1278845E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1021851 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21152.18129113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42925276
PAW double counting = 15056.68504383 -14911.92562018
entropy T*S EENTRO = 0.04610927
eigenvalues EBANDS = -2398.58251062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51613916 eV
energy without entropy = -385.56224843 energy(sigma->0) = -385.53150892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421251E+01 (-0.2739249E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1987811 magnetization
Broyden mixing:
rms(total) = 0.43270E+00 rms(broyden)= 0.43262E+00
rms(prec ) = 0.45116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2547 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21222.04194869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37743181
PAW double counting = 17275.29919002 -17130.74961456
entropy T*S EENTRO = 0.02009990
eigenvalues EBANDS = -2331.01292392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09488854 eV
energy without entropy = -384.11498843 energy(sigma->0) = -384.10158850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5780283E+00 (-0.6267125E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1708002 magnetization
Broyden mixing:
rms(total) = 0.97850E-01 rms(broyden)= 0.97774E-01
rms(prec ) = 0.11739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
2.2854 1.0288 1.0288 1.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21301.71343875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51958334
PAW double counting = 18943.08280457 -18798.83229600
entropy T*S EENTRO = 0.03552753
eigenvalues EBANDS = -2254.62191781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51686021 eV
energy without entropy = -383.55238773 energy(sigma->0) = -383.52870272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5997206E-01 (-0.1624551E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1566573 magnetization
Broyden mixing:
rms(total) = 0.73852E-01 rms(broyden)= 0.73805E-01
rms(prec ) = 0.88424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.2489 1.3287 0.8864 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21324.55858624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17817178
PAW double counting = 19039.48182723 -18895.19017981
entropy T*S EENTRO = 0.04304798
eigenvalues EBANDS = -2232.42404600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45688815 eV
energy without entropy = -383.49993613 energy(sigma->0) = -383.47123747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1524263E-01 (-0.4214042E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1563434 magnetization
Broyden mixing:
rms(total) = 0.53954E-01 rms(broyden)= 0.53910E-01
rms(prec ) = 0.69112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.1043 2.1043 1.0882 1.0882 0.8563 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21335.09994224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35598070
PAW double counting = 19021.30479047 -18876.96066045
entropy T*S EENTRO = 0.04372236
eigenvalues EBANDS = -2222.09841329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44164552 eV
energy without entropy = -383.48536788 energy(sigma->0) = -383.45621964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1396484E-01 (-0.1222590E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1562789 magnetization
Broyden mixing:
rms(total) = 0.65306E-01 rms(broyden)= 0.65067E-01
rms(prec ) = 0.75838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.1787 2.1787 1.1637 1.1637 0.9528 0.9528 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21353.27154807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68188626
PAW double counting = 19003.29549043 -18858.88992372
entropy T*S EENTRO = 0.04400442
eigenvalues EBANDS = -2204.30046692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42768068 eV
energy without entropy = -383.47168510 energy(sigma->0) = -383.44234882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9845339E-02 (-0.6548840E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1544687 magnetization
Broyden mixing:
rms(total) = 0.23160E-01 rms(broyden)= 0.22924E-01
rms(prec ) = 0.34521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.6487 2.6487 1.0792 1.0792 0.8701 0.8998 0.8998 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21362.32550871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86487414
PAW double counting = 19013.61422604 -18869.19562966
entropy T*S EENTRO = 0.04384412
eigenvalues EBANDS = -2195.43251817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41783534 eV
energy without entropy = -383.46167946 energy(sigma->0) = -383.43245005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1648686E-02 (-0.1544230E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1533682 magnetization
Broyden mixing:
rms(total) = 0.30723E-01 rms(broyden)= 0.30634E-01
rms(prec ) = 0.37570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.8337 2.5798 1.0448 1.0448 0.9711 0.9711 0.8006 0.4530 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21375.62597655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07096330
PAW double counting = 18990.66207743 -18846.21208948
entropy T*S EENTRO = 0.04450209
eigenvalues EBANDS = -2182.37183774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41948403 eV
energy without entropy = -383.46398612 energy(sigma->0) = -383.43431806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1190942E-02 (-0.4785455E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1514139 magnetization
Broyden mixing:
rms(total) = 0.17628E-01 rms(broyden)= 0.17580E-01
rms(prec ) = 0.24328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
3.0326 2.5324 1.0153 1.0153 1.1098 1.1098 0.9366 0.6878 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21378.70448808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11273825
PAW double counting = 18987.42594427 -18842.97424816
entropy T*S EENTRO = 0.04327160
eigenvalues EBANDS = -2179.33676977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42067497 eV
energy without entropy = -383.46394657 energy(sigma->0) = -383.43509884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9240853E-02 (-0.3120173E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1512126 magnetization
Broyden mixing:
rms(total) = 0.11478E-01 rms(broyden)= 0.11458E-01
rms(prec ) = 0.17177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
4.0500 2.5039 1.9395 1.2252 1.0182 1.0182 1.0594 0.8071 0.8071 0.3600
0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21385.11501270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16878637
PAW double counting = 18975.46193174 -18831.00402734
entropy T*S EENTRO = 0.04315651
eigenvalues EBANDS = -2172.99762732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42991583 eV
energy without entropy = -383.47307234 energy(sigma->0) = -383.44430133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1528949E-01 (-0.5338900E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1505111 magnetization
Broyden mixing:
rms(total) = 0.76667E-02 rms(broyden)= 0.76555E-02
rms(prec ) = 0.10063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
4.5125 2.5347 2.2267 1.1775 1.0559 1.0559 0.9215 0.9215 0.9557 0.8490
0.3608 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21396.57910709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26482020
PAW double counting = 18956.38405632 -18811.92025393
entropy T*S EENTRO = 0.04235462
eigenvalues EBANDS = -2161.64995235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44520531 eV
energy without entropy = -383.48755994 energy(sigma->0) = -383.45932352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8652596E-02 (-0.2436986E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1500919 magnetization
Broyden mixing:
rms(total) = 0.74015E-02 rms(broyden)= 0.73951E-02
rms(prec ) = 0.87650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
4.6991 2.4252 2.3296 1.2040 1.2040 1.1640 1.0604 1.0604 0.7845 0.7845
0.6507 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21399.90879599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27939932
PAW double counting = 18955.63544225 -18811.17380618
entropy T*S EENTRO = 0.04197345
eigenvalues EBANDS = -2158.34094768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45385791 eV
energy without entropy = -383.49583137 energy(sigma->0) = -383.46784906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6290923E-02 (-0.3781882E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1500243 magnetization
Broyden mixing:
rms(total) = 0.45525E-02 rms(broyden)= 0.45483E-02
rms(prec ) = 0.57407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
5.9928 2.9433 2.4957 1.5389 1.5389 1.1010 1.0706 1.0706 0.8681 0.8681
0.7981 0.7981 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21401.32484865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27947605
PAW double counting = 18960.25124403 -18815.78937307
entropy T*S EENTRO = 0.04164741
eigenvalues EBANDS = -2156.93117152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46014883 eV
energy without entropy = -383.50179625 energy(sigma->0) = -383.47403131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8640358E-02 (-0.7247153E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1501323 magnetization
Broyden mixing:
rms(total) = 0.26514E-02 rms(broyden)= 0.26462E-02
rms(prec ) = 0.32697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
6.8045 3.0438 2.3933 1.8623 1.2391 1.2391 1.0436 1.0436 0.9611 0.9611
0.8135 0.8135 0.7407 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.52935769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27595582
PAW double counting = 18964.67990745 -18820.21697538
entropy T*S EENTRO = 0.04116024
eigenvalues EBANDS = -2154.73235655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46878919 eV
energy without entropy = -383.50994944 energy(sigma->0) = -383.48250927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2140974E-02 (-0.1209705E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1502673 magnetization
Broyden mixing:
rms(total) = 0.22260E-02 rms(broyden)= 0.22251E-02
rms(prec ) = 0.27106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
6.8402 3.1343 2.3614 1.9185 1.2265 1.2265 1.1001 1.1001 0.9578 0.9578
0.8425 0.8425 0.7693 0.7693 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.78701323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27108706
PAW double counting = 18963.85348409 -18819.38911225
entropy T*S EENTRO = 0.04097694
eigenvalues EBANDS = -2154.47322967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47093017 eV
energy without entropy = -383.51190710 energy(sigma->0) = -383.48458914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1861130E-02 (-0.6626808E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1501299 magnetization
Broyden mixing:
rms(total) = 0.13773E-02 rms(broyden)= 0.13747E-02
rms(prec ) = 0.18051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
7.4301 3.7300 2.2117 2.2117 1.6197 1.6197 1.1710 1.1710 1.0211 1.0211
0.8263 0.8263 0.8323 0.8323 0.7321 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.82871236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26749142
PAW double counting = 18964.80563378 -18820.34116222
entropy T*S EENTRO = 0.04090917
eigenvalues EBANDS = -2154.42982799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47279130 eV
energy without entropy = -383.51370047 energy(sigma->0) = -383.48642769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2586110E-02 (-0.1696540E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1499977 magnetization
Broyden mixing:
rms(total) = 0.14084E-02 rms(broyden)= 0.14061E-02
rms(prec ) = 0.15966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
7.9753 4.5189 2.5003 2.5003 1.5897 1.5897 0.9587 0.9587 1.0498 1.0498
0.8428 0.8428 1.0567 1.0066 0.8296 0.8296 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.96181960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26223753
PAW double counting = 18965.58655741 -18821.12187675
entropy T*S EENTRO = 0.04067638
eigenvalues EBANDS = -2154.29402929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47537741 eV
energy without entropy = -383.51605378 energy(sigma->0) = -383.48893620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8006333E-03 (-0.7362080E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1499746 magnetization
Broyden mixing:
rms(total) = 0.85260E-03 rms(broyden)= 0.85207E-03
rms(prec ) = 0.97550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
8.1547 4.6099 2.5040 2.5040 1.6133 1.6133 1.0518 1.0518 1.1188 1.0506
1.0506 0.8340 0.8340 0.8769 0.8769 0.7653 0.3603 0.3603 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.98904652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26049697
PAW double counting = 18965.66289619 -18821.19815732
entropy T*S EENTRO = 0.04049342
eigenvalues EBANDS = -2154.26573770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47617804 eV
energy without entropy = -383.51667146 energy(sigma->0) = -383.48967584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1474101E-03 (-0.1827512E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1500257 magnetization
Broyden mixing:
rms(total) = 0.64465E-03 rms(broyden)= 0.64392E-03
rms(prec ) = 0.76234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
8.2840 4.6725 2.5475 2.5475 1.5999 1.5999 0.8515 0.8515 1.0880 1.0646
1.0646 0.9494 0.9494 0.8805 0.8805 0.8511 0.8511 0.7627 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.99102176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26027341
PAW double counting = 18965.30819731 -18820.84351949
entropy T*S EENTRO = 0.04046785
eigenvalues EBANDS = -2154.26359969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47632545 eV
energy without entropy = -383.51679330 energy(sigma->0) = -383.48981473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1514840E-03 (-0.3213844E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1500182 magnetization
Broyden mixing:
rms(total) = 0.37352E-03 rms(broyden)= 0.37313E-03
rms(prec ) = 0.49823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
8.7682 5.3698 2.8306 2.4743 1.6327 1.6327 1.4515 1.4515 1.0773 1.0773
1.1171 1.1171 1.0633 0.8308 0.8308 0.8390 0.8390 0.7548 0.7548 0.3603
0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.98059530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26007410
PAW double counting = 18964.84320035 -18820.37845810
entropy T*S EENTRO = 0.04042679
eigenvalues EBANDS = -2154.27400170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47647693 eV
energy without entropy = -383.51690372 energy(sigma->0) = -383.48995253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2620581E-03 (-0.1645531E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1500116 magnetization
Broyden mixing:
rms(total) = 0.37994E-03 rms(broyden)= 0.37945E-03
rms(prec ) = 0.43384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
9.0118 5.6002 3.1234 2.4599 1.6737 1.6737 1.5619 1.3450 0.9796 0.9796
1.1513 1.1513 0.3603 0.3603 0.8364 0.8364 0.9337 0.9337 1.0085 0.8057
0.8057 0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.95100533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26004171
PAW double counting = 18964.51133288 -18820.04662017
entropy T*S EENTRO = 0.04035505
eigenvalues EBANDS = -2154.30372005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47673899 eV
energy without entropy = -383.51709405 energy(sigma->0) = -383.49019068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6234030E-04 (-0.5410992E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1500115 magnetization
Broyden mixing:
rms(total) = 0.24262E-03 rms(broyden)= 0.24249E-03
rms(prec ) = 0.28520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
9.0216 5.7430 3.2212 2.4076 1.8602 1.8602 1.0688 1.0688 1.3451 1.3451
1.2145 1.2145 1.0657 1.0657 0.3603 0.3603 0.8308 0.8308 0.8603 0.8603
0.8211 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.94740832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26031460
PAW double counting = 18964.20105138 -18819.73639080
entropy T*S EENTRO = 0.04030518
eigenvalues EBANDS = -2154.30755029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47680133 eV
energy without entropy = -383.51710651 energy(sigma->0) = -383.49023639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3201252E-04 (-0.3320746E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1500227 magnetization
Broyden mixing:
rms(total) = 0.19713E-03 rms(broyden)= 0.19696E-03
rms(prec ) = 0.22997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
9.1879 6.0818 3.6518 2.3979 2.3979 1.7045 1.7045 1.0855 1.0855 1.2689
1.2689 1.2420 0.3603 0.3603 1.0520 1.0520 0.8228 0.8228 0.8000 0.8000
0.8861 0.8861 0.7620 0.7620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.94022194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26047415
PAW double counting = 18964.30777342 -18819.84315448
entropy T*S EENTRO = 0.04027631
eigenvalues EBANDS = -2154.31485771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47683334 eV
energy without entropy = -383.51710965 energy(sigma->0) = -383.49025878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2688325E-04 (-0.2261655E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1500201 magnetization
Broyden mixing:
rms(total) = 0.24601E-03 rms(broyden)= 0.24597E-03
rms(prec ) = 0.26531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7775
9.2504 6.3926 3.7799 2.4791 2.4791 1.8429 1.8429 1.0113 1.0113 1.2374
1.2374 1.1969 1.0443 1.0443 1.0821 1.0821 0.3603 0.3603 0.8320 0.8320
0.8539 0.8539 0.7772 0.7772 0.7759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.93246247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26064392
PAW double counting = 18964.38614014 -18819.92153597
entropy T*S EENTRO = 0.04024059
eigenvalues EBANDS = -2154.32276336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47686023 eV
energy without entropy = -383.51710082 energy(sigma->0) = -383.49027376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1159755E-04 (-0.1293786E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1500179 magnetization
Broyden mixing:
rms(total) = 0.23424E-03 rms(broyden)= 0.23413E-03
rms(prec ) = 0.24665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
9.3585 6.6507 3.9735 2.5872 2.5872 1.7188 1.7188 1.1472 1.1472 1.3247
1.3247 1.1231 1.1231 1.1336 1.0980 1.0980 0.3603 0.3603 0.8335 0.8335
0.8374 0.8374 0.7451 0.7451 0.7519 0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.92344908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26062050
PAW double counting = 18964.54494214 -18820.08033536
entropy T*S EENTRO = 0.04022838
eigenvalues EBANDS = -2154.33175532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47687183 eV
energy without entropy = -383.51710021 energy(sigma->0) = -383.49028129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7771756E-05 (-0.9536337E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1500179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.77117132
-Hartree energ DENC = -21403.91716262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26061527
PAW double counting = 18964.66552497 -18820.20091373
entropy T*S EENTRO = 0.04022507
eigenvalues EBANDS = -2154.33804548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47687960 eV
energy without entropy = -383.51710467 energy(sigma->0) = -383.49028796
--------------------------------------------------------------------------------------------------------
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 -57.6022 2 -57.5272 3 -57.8840 4 -57.7052 5 -57.5808
6 -58.0371 7 -93.1710 8 -93.4495 9 -93.2986 10 -93.0135
11 -92.9665 12 -93.2314 13 -93.6022 14 -93.2890 15 -93.0212
16 -93.1786 17 -79.4709 18 -79.9172 19 -80.3998 20 -80.1465
21 -79.5564 22 -79.9319 23 -80.5161 24 -80.2932 25 -72.1793
26 -72.3609 27 -72.5041 28 -72.1499 29 -72.6287 30 -72.4049
31 -41.7119 32 -41.6334 33 -43.5328 34 -41.3396 35 -41.2852
36 -41.3669 37 -41.7147 38 -41.7714 39 -41.6940 40 -44.7481
41 -44.5732 42 -40.0578 43 -39.9598 44 -40.0170 45 -40.0103
46 -39.9230 47 -39.9999 48 -43.0741 49 -43.0858 50 -43.2004
51 -43.2106 52 -41.8366 53 -41.7390 54 -43.6315 55 -41.4697
56 -41.4142 57 -41.4688 58 -41.8192 59 -41.8730 60 -41.8063
61 -44.8221 62 -44.7217 63 -40.0582 64 -40.0136 65 -40.0875
66 -40.0561 67 -40.1484 68 -40.1535 69 -43.3566 70 -43.3502
71 -43.0949 72 -43.0996
E-fermi : -5.3520 XC(G=0): -1.0352 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0750 2.00000
2 -24.9131 2.00000
3 -24.5093 2.00000
4 -24.4080 2.00000
5 -24.2664 2.00000
6 -24.2070 2.00000
7 -23.7394 2.00000
8 -23.6810 2.00000
9 -20.8281 2.00000
10 -20.6878 2.00000
11 -20.5498 2.00000
12 -20.5028 2.00000
13 -19.7989 2.00000
14 -19.7377 2.00000
15 -17.3429 2.00000
16 -17.2450 2.00000
17 -16.8672 2.00000
18 -16.7326 2.00000
19 -16.4407 2.00000
20 -16.3381 2.00000
21 -13.7481 2.00000
22 -13.7355 2.00000
23 -13.4655 2.00000
24 -13.3286 2.00000
25 -13.0165 2.00000
26 -12.9783 2.00000
27 -12.5453 2.00000
28 -12.4142 2.00000
29 -12.4075 2.00000
30 -12.3366 2.00000
31 -11.8269 2.00000
32 -11.7614 2.00000
33 -11.7400 2.00000
34 -11.6147 2.00000
35 -11.5101 2.00000
36 -11.4842 2.00000
37 -10.7239 2.00000
38 -10.6415 2.00000
39 -10.3261 2.00000
40 -10.2694 2.00000
41 -10.0633 2.00000
42 -9.9933 2.00000
43 -9.8900 2.00000
44 -9.8228 2.00000
45 -9.8116 2.00000
46 -9.7951 2.00000
47 -9.7243 2.00000
48 -9.6474 2.00000
49 -9.5301 2.00000
50 -9.5005 2.00000
51 -9.3891 2.00000
52 -9.3462 2.00000
53 -9.2475 2.00000
54 -9.1821 2.00000
55 -9.1554 2.00000
56 -9.1089 2.00000
57 -8.8500 2.00000
58 -8.8134 2.00000
59 -8.7578 2.00000
60 -8.6921 2.00000
61 -8.6399 2.00000
62 -8.4860 2.00000
63 -8.3221 2.00000
64 -8.2625 2.00000
65 -8.2308 2.00000
66 -8.1481 2.00000
67 -8.0359 2.00000
68 -8.0065 2.00000
69 -7.8595 2.00000
70 -7.7885 2.00000
71 -7.7404 2.00000
72 -7.5679 2.00000
73 -7.4845 2.00000
74 -7.3967 2.00000
75 -7.3252 2.00000
76 -7.2609 2.00000
77 -7.2061 2.00000
78 -7.1395 2.00000
79 -7.0720 2.00000
80 -7.0233 2.00000
81 -6.8794 2.00000
82 -6.8409 2.00000
83 -6.7295 2.00000
84 -6.6393 2.00000
85 -6.2695 2.00000
86 -6.2644 2.00000
87 -6.0413 2.00001
88 -6.0263 2.00002
89 -5.8119 2.00541
90 -5.5775 2.06759
91 -5.5364 2.02999
92 -5.4858 1.89697
93 -0.9422 -0.00000
94 -0.7141 -0.00000
95 -0.5578 -0.00000
96 -0.4728 -0.00000
97 -0.2964 -0.00000
98 -0.2776 -0.00000
99 -0.1145 -0.00000
100 -0.0361 -0.00000
101 0.0405 0.00000
102 0.1897 0.00000
103 0.2154 0.00000
104 0.2411 0.00000
105 0.2896 0.00000
106 0.3506 0.00000
107 0.4108 0.00000
108 0.4264 0.00000
109 0.4806 0.00000
110 0.4976 0.00000
111 0.5298 0.00000
112 0.5752 0.00000
113 0.6140 0.00000
114 0.6667 0.00000
115 0.7087 0.00000
116 0.7153 0.00000
117 0.7449 0.00000
118 0.7767 0.00000
119 0.8234 0.00000
120 0.8431 0.00000
121 0.8592 0.00000
122 0.8834 0.00000
123 0.9165 0.00000
124 0.9288 0.00000
125 0.9919 0.00000
126 1.0212 0.00000
127 1.0603 0.00000
128 1.0705 0.00000
129 1.0905 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.011 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.270 -3.082 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.082 1.333 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3078.15838 5607.17443 6382.42610 1067.59576 1075.04041 -930.76380
Hartree 5147.30321 7634.24562 8622.33680 842.03894 911.01925 -888.30925
E(xc) -724.16801 -723.66838 -724.20960 0.67291 0.40490 0.01016
Local -10205.79174-15204.09478-17009.55136 -1866.94465 -1972.77124 1831.68112
n-local -63.36038 -63.70104 -66.44217 0.37610 0.46668 1.18034
augment 10.05303 9.32375 11.91567 -2.15193 -0.59044 -0.50754
Kinetic 2734.52600 2717.58039 2759.34990 -42.01876 -13.47385 -13.00774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5167680 -10.3772572 -11.4119193 -0.4316298 0.0957254 0.2832972
in kB -1.8721919 -1.8473563 -2.0315465 -0.0768386 0.0170410 0.0504325
external PRESSURE = -1.9170316 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.167E+02 0.116E+03 -.910E+02 0.165E+02 -.113E+03 -.137E+01 0.219E+00 -.340E+01 0.226E-03 0.113E-03 0.276E-04
-.229E+02 0.127E+03 -.796E+02 0.212E+02 -.124E+03 0.788E+02 0.173E+01 -.247E+01 0.783E+00 0.729E-04 0.674E-05 -.355E-04
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0.759E+02 0.499E+02 -.670E+02 -.729E+02 -.501E+02 0.661E+02 -.300E+01 0.875E-01 0.858E+00 -.241E-04 -.109E-03 -.450E-04
0.117E+03 0.918E+02 0.740E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.211E+00 -.840E+00 0.408E-04 0.541E-04 0.160E-03
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0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.153E+01 -.286E+02 0.223E-03 0.625E-04 -.124E-03
0.148E+03 -.356E+01 0.472E+02 -.147E+03 -.636E+01 -.582E+02 -.945E+00 0.991E+01 0.110E+02 0.645E-04 -.144E-03 0.931E-05
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0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.629E+00 0.483E-04 0.667E-04 -.883E-05
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0.837E+02 0.133E+01 0.623E+02 -.898E+02 0.672E-01 -.660E+02 0.602E+01 -.139E+01 0.364E+01 0.885E-04 -.156E-04 0.875E-04
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0.369E+02 -.151E+02 0.304E+02 -.397E+02 0.183E+02 -.337E+02 0.284E+01 -.327E+01 0.330E+01 -.898E-05 0.698E-05 -.300E-04
0.120E+02 -.844E+01 -.749E+02 -.122E+02 0.106E+02 0.798E+02 0.230E+00 -.216E+01 -.494E+01 -.122E-04 -.216E-04 -.133E-05
0.443E+02 0.626E+02 -.200E+02 -.468E+02 -.674E+02 0.203E+02 0.254E+01 0.473E+01 -.214E+00 -.152E-05 -.325E-04 0.278E-05
0.370E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.354E-04 0.625E-04 0.342E-04
0.359E+02 -.720E+01 0.681E+02 -.373E+02 0.953E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.265E-04 0.927E-05 0.692E-04
0.577E+02 0.389E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.354E-04 0.338E-05 0.585E-05
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.779E+00 0.824E+01 0.880E-01 -.421E-05 0.981E-05 0.144E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.810E+00 0.762E+01 0.913E-05 0.164E-04 0.702E-04
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.285E-04 -.361E-04 -.100E-03
-.698E+02 0.192E+01 0.335E+02 0.717E+02 -.193E+01 -.358E+02 -.197E+01 0.162E-01 0.237E+01 -.221E-04 0.418E-04 -.992E-04
0.113E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.270E+00 -.895E-04 -.353E-06 -.133E-03
0.121E+01 0.139E+02 -.521E+02 -.225E+01 -.161E+02 0.541E+02 0.104E+01 0.219E+01 -.194E+01 -.711E-04 -.222E-04 -.842E-04
0.250E+02 -.349E+02 0.146E+01 -.280E+02 0.349E+02 -.123E+01 0.298E+01 0.972E-02 -.236E+00 0.220E-04 0.543E-04 -.112E-03
-.230E+02 -.646E+02 0.736E+00 0.240E+02 0.675E+02 -.205E+00 -.102E+01 -.286E+01 -.539E+00 -.677E-04 -.104E-04 -.164E-03
0.191E+02 0.329E+02 0.660E+02 -.228E+02 -.383E+02 -.693E+02 0.357E+01 0.541E+01 0.324E+01 -.961E-04 -.908E-04 -.168E-03
-.898E+02 -.250E+02 0.533E+02 0.967E+02 0.256E+02 -.561E+02 -.676E+01 -.602E+00 0.264E+01 0.149E-03 0.451E-04 -.148E-03
-.785E+02 0.414E+02 -.378E+02 0.829E+02 -.464E+02 0.397E+02 -.447E+01 0.516E+01 -.197E+01 -.164E-03 0.621E-04 -.140E-03
-.673E+02 -.726E+02 0.136E+02 0.708E+02 0.779E+02 -.163E+02 -.353E+01 -.549E+01 0.275E+01 -.153E-03 -.125E-03 -.762E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.217E+02 0.929E+02 0.426E-13 -.995E-13 0.295E-12 0.428E+02 -.217E+02 -.929E+02 0.902E-03 0.966E-03 -.516E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69933 10.81116 6.34096 -0.014135 0.010435 0.000459
11.07799 8.63135 8.53742 -0.003026 0.001086 0.000981
13.82045 10.51599 6.18072 -0.020967 0.030719 0.019301
17.55913 6.84300 4.63780 0.010751 -0.010542 -0.004514
15.64821 7.67228 6.94584 -0.019542 -0.031921 -0.033992
15.25373 4.84843 4.01466 0.002402 -0.002469 0.000662
10.12709 10.15011 8.00627 0.037826 0.019838 0.012955
12.35041 11.66211 6.27592 0.007919 0.018007 -0.016988
6.96900 9.82328 8.34634 0.039224 -0.008327 -0.010040
5.30098 8.16236 10.19604 0.001225 0.004924 0.005642
6.85002 6.84851 7.85820 0.000202 0.005097 0.001408
17.41998 7.50977 6.39358 0.014866 -0.008538 0.006725
17.08073 5.06128 4.36867 -0.007497 0.005050 -0.000795
19.40660 9.90959 6.89677 0.021891 0.012789 0.011227
19.13765 12.08548 8.95887 -0.074368 -0.012554 -0.005578
18.22391 12.60483 6.11912 0.023894 -0.030427 -0.047529
10.22666 11.35618 9.13498 -0.025161 -0.025397 0.002522
8.54101 9.71216 7.88696 -0.071117 -0.004298 0.006539
12.40475 12.54169 7.70599 -0.023063 0.025355 0.006396
12.36372 12.67608 4.95734 -0.039454 0.039486 -0.004517
18.27908 6.53148 7.41323 0.063884 -0.048449 0.005626
18.09428 9.01464 6.46677 -0.018895 -0.022654 -0.005732
17.53930 4.28850 5.78239 0.005831 -0.012897 0.006490
17.97221 4.32089 3.17093 -0.001780 -0.003312 -0.024772
6.38204 8.24842 8.81822 -0.000956 0.003619 -0.002231
6.88611 7.09766 6.15462 -0.016083 0.003370 -0.002405
3.87561 9.12923 10.08860 -0.005469 -0.007739 -0.010589
18.94124 11.53072 7.30325 -0.015697 0.011891 -0.049427
18.55864 12.21921 4.46948 -0.128390 0.063809 0.195055
20.71730 12.48075 9.50451 0.281558 0.062440 0.011587
10.68690 10.00256 5.59039 0.006211 0.002965 -0.002659
9.95089 11.55321 6.01066 -0.027696 -0.001839 -0.003260
10.93945 11.99886 8.93934 0.020258 0.016288 -0.006404
10.97813 7.81120 7.81020 -0.000417 -0.003696 -0.000006
10.69785 8.26993 9.50501 0.001300 -0.000637 -0.000339
12.14947 8.85071 8.66157 -0.003763 0.000196 -0.001734
14.77928 11.05685 6.17349 0.011910 0.055385 -0.006734
13.77992 9.89750 5.27191 -0.031080 0.007451 -0.043786
13.84554 9.83622 7.04243 -0.051887 0.027323 0.035035
13.16225 13.12839 7.85806 0.002162 0.009289 0.002495
13.21699 12.84827 4.53015 0.000055 0.007348 0.000306
6.79778 10.73633 9.51629 -0.003815 0.003220 0.001320
6.20540 10.35471 7.18005 -0.003921 0.001259 -0.003702
4.91461 6.72814 10.31823 0.000999 0.000907 0.003546
5.99256 8.64932 11.42441 0.001232 0.001965 -0.001547
8.22759 6.41472 8.23192 0.001853 -0.001817 -0.003034
5.85606 5.78045 8.16311 -0.001197 -0.001830 -0.000831
7.67960 7.57620 5.73527 0.002339 0.003885 -0.005149
6.03152 7.30991 5.64437 0.008365 0.001713 0.003488
3.87013 10.08115 10.44448 0.001059 0.007785 -0.000137
3.19554 9.00948 9.34165 0.009907 0.002981 0.013217
16.97658 7.47766 3.94809 -0.000045 0.005340 0.004761
18.61869 6.94508 4.34367 0.007985 0.000059 -0.008799
18.22844 5.58881 7.15028 0.012464 0.005658 0.010500
15.08118 8.32628 6.27208 0.030366 -0.045296 -0.030154
15.60316 8.11391 7.95207 0.012078 -0.020232 0.036050
15.13645 6.69954 6.97952 0.036042 -0.058532 0.029239
14.97430 3.78610 3.94512 0.005953 -0.002800 0.002394
14.97578 5.33126 3.06405 -0.003257 -0.002152 0.002777
14.64098 5.30580 4.80608 0.001208 -0.002872 0.003199
17.62010 3.32134 5.74884 0.005313 0.016009 -0.002226
17.57606 4.24039 2.28957 0.009761 0.001952 0.017119
20.06745 9.33567 8.10688 -0.000345 -0.003640 -0.005403
20.35841 9.90308 5.74693 -0.004981 -0.002620 -0.001741
18.31086 13.32641 9.05767 0.001699 -0.002814 -0.013354
18.64533 11.02599 9.88325 -0.002935 -0.012582 -0.004933
16.73132 12.58915 6.23208 -0.002287 0.002226 -0.002957
18.73321 13.98213 6.38838 -0.004566 -0.008314 -0.008244
18.06687 11.45166 4.02305 -0.053276 -0.073289 -0.057073
19.50370 12.29080 4.10978 0.161474 0.006960 -0.064136
21.36222 11.73589 9.77156 -0.092774 0.097067 -0.035920
21.22922 13.26436 9.09491 -0.089625 -0.128660 0.074351
-----------------------------------------------------------------------------------
total drift: 0.021690 0.045442 0.010566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4768795972 eV
energy without entropy= -383.5171046719 energy(sigma->0) = -383.49028796
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.510 0.017 2.201
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.319 1.954
9 0.674 0.964 0.272 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.962 0.336 1.965
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.240 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 304.765
User time (sec): 300.450
System time (sec): 4.315
Elapsed time (sec): 304.868
Maximum memory used (kb): 2902748.
Average memory used (kb): N/A
Minor page faults: 255455
Major page faults: 0
Voluntary context switches: 3441