iterations/neb0_image05_iter22_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 01:54:22
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 0.431 0.569- 35 1.10 36 1.10 34 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 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.67 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 0.496 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
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 1.72 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 1.67
21 0.610 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 0.215 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 1.74 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
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 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 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 0.461 0.492 0.470- 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 0.334 0.466- 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 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 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 1.02
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)
0.356620120 0.540521760 0.422735490
0.369294760 0.431463280 0.569170200
0.460573970 0.526205020 0.411927740
0.585306120 0.342232850 0.309148320
0.521751870 0.383055810 0.463230140
0.508434380 0.242507200 0.267666380
0.337594430 0.507414970 0.533794160
0.411547510 0.583399860 0.418251340
0.232324210 0.491044160 0.556408410
0.176742040 0.408049270 0.679766830
0.228366160 0.342347520 0.523885180
0.580847860 0.375349670 0.426317360
0.569330900 0.253161030 0.291223260
0.646851690 0.495508890 0.459794940
0.637919450 0.604377340 0.597299390
0.607392390 0.630267390 0.407993230
0.340919550 0.567694860 0.609013810
0.284703370 0.485550340 0.525784610
0.413440160 0.627147590 0.513887180
0.411977290 0.634126680 0.330232360
0.609578050 0.326526480 0.494279700
0.603076880 0.450790380 0.431083330
0.584625360 0.214543860 0.385478090
0.599045980 0.216160360 0.211375090
0.212768610 0.412324610 0.587896860
0.229552850 0.354855130 0.410313220
0.129236160 0.456382650 0.672610800
0.631322860 0.576594550 0.486811760
0.618608820 0.610825900 0.298348670
0.690659220 0.624242020 0.633929460
0.356299530 0.500067410 0.372713160
0.331608710 0.577517110 0.400701930
0.364690910 0.599845710 0.595944050
0.365971510 0.390437320 0.520710200
0.356641040 0.413380880 0.633686750
0.405010570 0.442427200 0.577429460
0.492593740 0.553107050 0.411593320
0.459107360 0.495160700 0.351415760
0.461085440 0.492468630 0.469633380
0.438768000 0.656386310 0.523878390
0.440575600 0.642386110 0.302076520
0.226617320 0.536731830 0.634412450
0.206863510 0.517657630 0.478618730
0.163875610 0.336329000 0.687944340
0.199813530 0.432407780 0.761648410
0.274296810 0.320622080 0.548752840
0.195239130 0.288918980 0.544210280
0.256021290 0.378726940 0.382319170
0.201072060 0.365437950 0.376280660
0.129055130 0.503997300 0.696279340
0.106572860 0.450376120 0.622836320
0.565857800 0.374000380 0.263237660
0.620606790 0.347346600 0.289519230
0.607633240 0.279441410 0.476715690
0.503078190 0.415588940 0.417716880
0.520152190 0.405545870 0.530212940
0.504668760 0.334368580 0.465594840
0.499151560 0.189373300 0.263049440
0.499129160 0.266624400 0.204295240
0.488006300 0.265332510 0.320462830
0.587355260 0.166204630 0.383211500
0.585850970 0.212119470 0.152638370
0.668883450 0.466888530 0.540407430
0.678559030 0.495245450 0.383056860
0.610334500 0.666308290 0.603647840
0.621471030 0.551362490 0.658603180
0.557629240 0.629611540 0.415394960
0.624384780 0.699170370 0.425706880
0.602122460 0.572706270 0.268060760
0.650103650 0.614625050 0.273941560
0.712046260 0.586908310 0.651424380
0.707614660 0.663292470 0.606445120
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)
0.35662012 0.54052176 0.42273549
0.36929476 0.43146328 0.56917020
0.46057397 0.52620502 0.41192774
0.58530612 0.34223285 0.30914832
0.52175187 0.38305581 0.46323014
0.50843438 0.24250720 0.26766638
0.33759443 0.50741497 0.53379416
0.41154751 0.58339986 0.41825134
0.23232421 0.49104416 0.55640841
0.17674204 0.40804927 0.67976683
0.22836616 0.34234752 0.52388518
0.58084786 0.37534967 0.42631736
0.56933090 0.25316103 0.29122326
0.64685169 0.49550889 0.45979494
0.63791945 0.60437734 0.59729939
0.60739239 0.63026739 0.40799323
0.34091955 0.56769486 0.60901381
0.28470337 0.48555034 0.52578461
0.41344016 0.62714759 0.51388718
0.41197729 0.63412668 0.33023236
0.60957805 0.32652648 0.49427970
0.60307688 0.45079038 0.43108333
0.58462536 0.21454386 0.38547809
0.59904598 0.21616036 0.21137509
0.21276861 0.41232461 0.58789686
0.22955285 0.35485513 0.41031322
0.12923616 0.45638265 0.67261080
0.63132286 0.57659455 0.48681176
0.61860882 0.61082590 0.29834867
0.69065922 0.62424202 0.63392946
0.35629953 0.50006741 0.37271316
0.33160871 0.57751711 0.40070193
0.36469091 0.59984571 0.59594405
0.36597151 0.39043732 0.52071020
0.35664104 0.41338088 0.63368675
0.40501057 0.44242720 0.57742946
0.49259374 0.55310705 0.41159332
0.45910736 0.49516070 0.35141576
0.46108544 0.49246863 0.46963338
0.43876800 0.65638631 0.52387839
0.44057560 0.64238611 0.30207652
0.22661732 0.53673183 0.63441245
0.20686351 0.51765763 0.47861873
0.16387561 0.33632900 0.68794434
0.19981353 0.43240778 0.76164841
0.27429681 0.32062208 0.54875284
0.19523913 0.28891898 0.54421028
0.25602129 0.37872694 0.38231917
0.20107206 0.36543795 0.37628066
0.12905513 0.50399730 0.69627934
0.10657286 0.45037612 0.62283632
0.56585780 0.37400038 0.26323766
0.62060679 0.34734660 0.28951923
0.60763324 0.27944141 0.47671569
0.50307819 0.41558894 0.41771688
0.52015219 0.40554587 0.53021294
0.50466876 0.33436858 0.46559484
0.49915156 0.18937330 0.26304944
0.49912916 0.26662440 0.20429524
0.48800630 0.26533251 0.32046283
0.58735526 0.16620463 0.38321150
0.58585097 0.21211947 0.15263837
0.66888345 0.46688853 0.54040743
0.67855903 0.49524545 0.38305686
0.61033450 0.66630829 0.60364784
0.62147103 0.55136249 0.65860318
0.55762924 0.62961154 0.41539496
0.62438478 0.69917037 0.42570688
0.60212246 0.57270627 0.26806076
0.65010365 0.61462505 0.27394156
0.71204626 0.58690831 0.65142438
0.70761466 0.66329247 0.60644512
position of ions in cartesian coordinates (Angst):
10.69860360 10.81043520 6.34103235
11.07884280 8.62926560 8.53755300
13.81721910 10.52410040 6.17891610
17.55918360 6.84465700 4.63722480
15.65255610 7.66111620 6.94845210
15.25303140 4.85014400 4.01499570
10.12783290 10.14829940 8.00691240
12.34642530 11.66799720 6.27377010
6.96972630 9.82088320 8.34612615
5.30226120 8.16098540 10.19650245
6.85098480 6.84695040 7.85827770
17.42543580 7.50699340 6.39476040
17.07992700 5.06322060 4.36834890
19.40555070 9.91017780 6.89692410
19.13758350 12.08754680 8.95949085
18.22177170 12.60534780 6.11989845
10.22758650 11.35389720 9.13520715
8.54110110 9.71100680 7.88676915
12.40320480 12.54295180 7.70830770
12.35931870 12.68253360 4.95348540
18.28734150 6.53052960 7.41419550
18.09230640 9.01580760 6.46624995
17.53876080 4.29087720 5.78217135
17.97137940 4.32320720 3.17062635
6.38305830 8.24649220 8.81845290
6.88658550 7.09710260 6.15469830
3.87708480 9.12765300 10.08916200
18.93968580 11.53189100 7.30217640
18.55826460 12.21651800 4.47523005
20.71977660 12.48484040 9.50894190
10.68898590 10.00134820 5.59069740
9.94826130 11.55034220 6.01052895
10.94072730 11.99691420 8.93916075
10.97914530 7.80874640 7.81065300
10.69923120 8.26761760 9.50530125
12.15031710 8.84854400 8.66144190
14.77781220 11.06214100 6.17389980
13.77322080 9.90321400 5.27123640
13.83256320 9.84937260 7.04450070
13.16304000 13.12772620 7.85817585
13.21726800 12.84772220 4.53114780
6.79851960 10.73463660 9.51618675
6.20590530 10.35315260 7.17928095
4.91626830 6.72658000 10.31916510
5.99440590 8.64815560 11.42472615
8.22890430 6.41244160 8.23129260
5.85717390 5.77837960 8.16315420
7.68063870 7.57453880 5.73478755
6.03216180 7.30875900 5.64420990
3.87165390 10.07994600 10.44419010
3.19718580 9.00752240 9.34254480
16.97573400 7.48000760 3.94856490
18.61820370 6.94693200 4.34278845
18.22899720 5.58882820 7.15073535
15.09234570 8.31177880 6.26575320
15.60456570 8.11091740 7.95319410
15.14006280 6.68737160 6.98392260
14.97454680 3.78746600 3.94574160
14.97387480 5.33248800 3.06442860
14.64018900 5.30665020 4.80694245
17.62065780 3.32409260 5.74817250
17.57552910 4.24238940 2.28957555
20.06650350 9.33777060 8.10611145
20.35677090 9.90490900 5.74585290
18.31003500 13.32616580 9.05471760
18.64413090 11.02724980 9.87904770
16.72887720 12.59223080 6.23092440
18.73154340 13.98340740 6.38560320
18.06367380 11.45412540 4.02091140
19.50310950 12.29250100 4.10912340
21.36138780 11.73816620 9.77136570
21.22843980 13.26584940 9.09667680
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2383
Maximum index for augmentation-charges 4248 (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) : 0.1619562E+04 (-0.4228452E+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 = 15063.60175272
-Hartree energ DENC = -20581.09342100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85439407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00676741
eigenvalues EBANDS = -932.65739759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.56204780 eV
energy without entropy = 1619.55528040 energy(sigma->0) = 1619.55979200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319598E+04 (-0.1241486E+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 = 15063.60175272
-Hartree energ DENC = -20581.09342100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85439407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04039601
eigenvalues EBANDS = -2252.28860786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.96446614 eV
energy without entropy = 299.92407013 energy(sigma->0) = 299.95100080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584297E+03 (-0.6549314E+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 = 15063.60175272
-Hartree energ DENC = -20581.09342100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85439407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01611815
eigenvalues EBANDS = -2910.69398179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.46518566 eV
energy without entropy = -358.48130381 energy(sigma->0) = -358.47055837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7490550E+02 (-0.7462860E+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 = 15063.60175272
-Hartree energ DENC = -20581.09342100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85439407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03020356
eigenvalues EBANDS = -2985.61356289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37068135 eV
energy without entropy = -433.40088491 energy(sigma->0) = -433.38074921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661609E+01 (-0.1658922E+01)
number of electron 183.9999958 magnetization
augmentation part 8.2899509 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -20581.09342100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85439407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040223
eigenvalues EBANDS = -2987.27537061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03229039 eV
energy without entropy = -435.06269262 energy(sigma->0) = -435.04242447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4601693E+02 (-0.1496785E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3966731 magnetization
Broyden mixing:
rms(total) = 0.20847E+01 rms(broyden)= 0.20839E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21007.30876114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17413180
PAW double counting = 10130.37222036 -9984.88575576
entropy T*S EENTRO = 0.04480616
eigenvalues EBANDS = -2535.25545597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01535624 eV
energy without entropy = -389.06016240 energy(sigma->0) = -389.03029163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493269E+01 (-0.1277023E+01)
number of electron 183.9999958 magnetization
augmentation part 6.1004343 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21148.02519621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40591823
PAW double counting = 15050.94637299 -14906.18191149
entropy T*S EENTRO = 0.04721654
eigenvalues EBANDS = -2398.55794522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52208685 eV
energy without entropy = -385.56930338 energy(sigma->0) = -385.53782569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417482E+01 (-0.2868205E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1980600 magnetization
Broyden mixing:
rms(total) = 0.43528E+00 rms(broyden)= 0.43519E+00
rms(prec ) = 0.45384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.2413 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21217.78386142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34899425
PAW double counting = 17262.87425733 -17118.31803705
entropy T*S EENTRO = 0.02310192
eigenvalues EBANDS = -2331.09251840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10460506 eV
energy without entropy = -384.12770698 energy(sigma->0) = -384.11230570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5742123E+00 (-0.6973218E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1697187 magnetization
Broyden mixing:
rms(total) = 0.11436E+00 rms(broyden)= 0.11417E+00
rms(prec ) = 0.13503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.2976 1.1361 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21296.81899463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45607029
PAW double counting = 18917.02725961 -18772.76943536
entropy T*S EENTRO = 0.03586429
eigenvalues EBANDS = -2255.30461528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53039277 eV
energy without entropy = -383.56625706 energy(sigma->0) = -383.54234754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4870366E-01 (-0.4791186E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1589061 magnetization
Broyden mixing:
rms(total) = 0.78383E-01 rms(broyden)= 0.78249E-01
rms(prec ) = 0.94217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.2498 1.3531 1.0174 1.0174 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21316.53271736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06794039
PAW double counting = 19030.11037454 -18885.82481897
entropy T*S EENTRO = 0.02665295
eigenvalues EBANDS = -2236.17257898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48168911 eV
energy without entropy = -383.50834206 energy(sigma->0) = -383.49057343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2458052E-01 (-0.3063724E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1559366 magnetization
Broyden mixing:
rms(total) = 0.61956E-01 rms(broyden)= 0.61922E-01
rms(prec ) = 0.76537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.1837 1.7185 1.0999 1.0999 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21328.47399322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29919450
PAW double counting = 19019.31574716 -18874.98025879
entropy T*S EENTRO = 0.03610726
eigenvalues EBANDS = -2224.49736381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45710859 eV
energy without entropy = -383.49321585 energy(sigma->0) = -383.46914434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2285765E-01 (-0.1127506E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1542990 magnetization
Broyden mixing:
rms(total) = 0.75212E-01 rms(broyden)= 0.74984E-01
rms(prec ) = 0.85997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.2653 1.3221 1.3221 1.4305 1.0136 0.7456 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21347.49943058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67065124
PAW double counting = 19017.33675940 -18872.94492693
entropy T*S EENTRO = 0.04166623
eigenvalues EBANDS = -2205.88242862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43425094 eV
energy without entropy = -383.47591716 energy(sigma->0) = -383.44813968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4645310E-02 (-0.1006167E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1525280 magnetization
Broyden mixing:
rms(total) = 0.65686E-01 rms(broyden)= 0.65439E-01
rms(prec ) = 0.75807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.4608 2.4608 1.1404 1.1404 0.9592 0.5956 0.5956 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21352.67831134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76856423
PAW double counting = 19022.40021311 -18877.99903682
entropy T*S EENTRO = 0.04011520
eigenvalues EBANDS = -2200.80460831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42960563 eV
energy without entropy = -383.46972082 energy(sigma->0) = -383.44297736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6097633E-02 (-0.6026733E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1532674 magnetization
Broyden mixing:
rms(total) = 0.31897E-01 rms(broyden)= 0.31603E-01
rms(prec ) = 0.40375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.6007 2.6007 1.1001 1.1001 0.9364 0.9364 0.6559 0.6559 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21364.49292107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94788576
PAW double counting = 18994.38494640 -18849.94111033
entropy T*S EENTRO = 0.04134216
eigenvalues EBANDS = -2189.20710923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42350799 eV
energy without entropy = -383.46485015 energy(sigma->0) = -383.43728871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3022762E-02 (-0.9187617E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1512889 magnetization
Broyden mixing:
rms(total) = 0.33183E-01 rms(broyden)= 0.33163E-01
rms(prec ) = 0.39914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
3.1514 2.5704 1.1949 1.1949 1.0113 1.0113 1.0124 0.6163 0.6163 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21371.11472472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04496671
PAW double counting = 18986.84325209 -18842.39219096
entropy T*S EENTRO = 0.04072439
eigenvalues EBANDS = -2182.69201657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42653075 eV
energy without entropy = -383.46725514 energy(sigma->0) = -383.44010555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9931690E-02 (-0.2665776E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1496850 magnetization
Broyden mixing:
rms(total) = 0.25531E-01 rms(broyden)= 0.25385E-01
rms(prec ) = 0.30247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
3.3416 2.5639 1.3968 1.3968 1.0309 1.0309 0.7452 0.7452 0.6938 0.5472
0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21381.98560707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16496803
PAW double counting = 18963.38146267 -18818.91834809
entropy T*S EENTRO = 0.04216923
eigenvalues EBANDS = -2171.96456553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43646244 eV
energy without entropy = -383.47863168 energy(sigma->0) = -383.45051886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6723247E-02 (-0.4105017E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1488726 magnetization
Broyden mixing:
rms(total) = 0.12572E-01 rms(broyden)= 0.12472E-01
rms(prec ) = 0.15904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
3.5110 2.5243 1.3814 1.3814 0.9984 0.9984 0.9164 0.8148 0.8148 0.5961
0.5470 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21385.99382078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19435180
PAW double counting = 18957.16463039 -18812.70063907
entropy T*S EENTRO = 0.04063112
eigenvalues EBANDS = -2167.99179746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44318569 eV
energy without entropy = -383.48381681 energy(sigma->0) = -383.45672940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7295417E-02 (-0.1181496E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1491412 magnetization
Broyden mixing:
rms(total) = 0.96467E-02 rms(broyden)= 0.96394E-02
rms(prec ) = 0.12532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
4.2550 2.4710 1.9400 1.2216 1.2216 1.1491 1.0980 1.0980 0.7349 0.7349
0.6703 0.5223 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21389.28341631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21428585
PAW double counting = 18956.28320732 -18811.81682215
entropy T*S EENTRO = 0.04068030
eigenvalues EBANDS = -2164.73187444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45048111 eV
energy without entropy = -383.49116141 energy(sigma->0) = -383.46404121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1223224E-01 (-0.2136632E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1491198 magnetization
Broyden mixing:
rms(total) = 0.57151E-02 rms(broyden)= 0.57096E-02
rms(prec ) = 0.72514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
5.1191 2.4800 2.1557 1.6388 1.1463 1.1144 1.1144 0.9354 0.9354 0.7310
0.7310 0.6506 0.5278 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21395.47655829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24995040
PAW double counting = 18954.09260086 -18809.62383848
entropy T*S EENTRO = 0.04076009
eigenvalues EBANDS = -2158.58908626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46271335 eV
energy without entropy = -383.50347344 energy(sigma->0) = -383.47630005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5060201E-02 (-0.4833710E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1492135 magnetization
Broyden mixing:
rms(total) = 0.41729E-02 rms(broyden)= 0.41630E-02
rms(prec ) = 0.51021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
5.5664 2.3982 2.3982 1.5882 1.1325 1.1325 1.1685 1.1685 0.9331 0.9331
0.7305 0.7305 0.6220 0.5283 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21397.42964473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25610853
PAW double counting = 18952.21734867 -18807.74748324
entropy T*S EENTRO = 0.04098057
eigenvalues EBANDS = -2156.64854167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46777355 eV
energy without entropy = -383.50875412 energy(sigma->0) = -383.48143374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4962292E-02 (-0.4681279E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1486324 magnetization
Broyden mixing:
rms(total) = 0.47547E-02 rms(broyden)= 0.47439E-02
rms(prec ) = 0.55809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
6.1725 2.9437 2.4489 1.6424 1.6424 1.0320 1.0320 1.1446 1.0223 1.0223
0.7529 0.7529 0.7001 0.7001 0.5166 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21398.48173442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25489470
PAW double counting = 18953.78846381 -18809.31894477
entropy T*S EENTRO = 0.04078772
eigenvalues EBANDS = -2155.59966120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47273584 eV
energy without entropy = -383.51352357 energy(sigma->0) = -383.48633175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3993587E-02 (-0.1904140E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1486833 magnetization
Broyden mixing:
rms(total) = 0.22787E-02 rms(broyden)= 0.22688E-02
rms(prec ) = 0.26796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
6.7902 3.1019 2.4399 1.8937 1.8937 1.0668 1.0668 1.0656 1.0656 1.0321
0.7674 0.7674 0.7771 0.7771 0.6625 0.5189 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.17267852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24945284
PAW double counting = 18955.89712476 -18811.42802031
entropy T*S EENTRO = 0.04100607
eigenvalues EBANDS = -2154.90707260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47672943 eV
energy without entropy = -383.51773550 energy(sigma->0) = -383.49039812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2113676E-02 (-0.9840934E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1486804 magnetization
Broyden mixing:
rms(total) = 0.23655E-02 rms(broyden)= 0.23630E-02
rms(prec ) = 0.27749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.3357 3.5928 2.3093 1.8718 1.3833 1.3833 1.1416 1.1416 1.1763 1.1763
0.9451 0.9451 0.7521 0.7521 0.6861 0.6861 0.3093 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.51087712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24701831
PAW double counting = 18956.67901353 -18812.20963086
entropy T*S EENTRO = 0.04096993
eigenvalues EBANDS = -2154.56879520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47884310 eV
energy without entropy = -383.51981304 energy(sigma->0) = -383.49249975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1883282E-02 (-0.1084672E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1487759 magnetization
Broyden mixing:
rms(total) = 0.18849E-02 rms(broyden)= 0.18667E-02
rms(prec ) = 0.21560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
7.7209 3.6208 2.1481 2.1481 1.6400 1.6400 1.1222 1.1222 1.2248 1.2248
0.9884 0.9002 0.9002 0.7504 0.7504 0.3093 0.6567 0.6567 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.64216794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24201306
PAW double counting = 18958.06629080 -18813.59650807
entropy T*S EENTRO = 0.04117756
eigenvalues EBANDS = -2154.43499012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48072639 eV
energy without entropy = -383.52190395 energy(sigma->0) = -383.49445224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7470877E-03 (-0.4325152E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1487944 magnetization
Broyden mixing:
rms(total) = 0.51543E-03 rms(broyden)= 0.50880E-03
rms(prec ) = 0.66806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
8.1258 4.3762 2.5449 2.5449 1.6905 1.6905 1.1477 1.1477 1.1079 1.1079
1.1635 0.9389 0.9389 0.7506 0.7506 0.8848 0.3093 0.5167 0.6484 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.68890429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24048158
PAW double counting = 18957.69072893 -18813.22061002
entropy T*S EENTRO = 0.04113374
eigenvalues EBANDS = -2154.38776172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48147347 eV
energy without entropy = -383.52260722 energy(sigma->0) = -383.49518472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7065156E-03 (-0.4000390E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1487795 magnetization
Broyden mixing:
rms(total) = 0.44207E-03 rms(broyden)= 0.44033E-03
rms(prec ) = 0.51194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6822
8.3908 4.9467 2.5992 2.5992 1.8052 1.8052 1.1467 1.1467 1.2005 1.2005
1.1579 1.0099 1.0099 0.3093 0.7516 0.7516 0.8410 0.8410 0.5167 0.6478
0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.71280951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23932187
PAW double counting = 18958.06081333 -18813.59076165
entropy T*S EENTRO = 0.04114514
eigenvalues EBANDS = -2154.36334749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48217999 eV
energy without entropy = -383.52332513 energy(sigma->0) = -383.49589504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1865091E-03 (-0.5653187E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1487410 magnetization
Broyden mixing:
rms(total) = 0.41387E-03 rms(broyden)= 0.41193E-03
rms(prec ) = 0.49055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
8.5159 5.1401 2.7008 2.7008 1.7008 1.7008 1.3955 1.3955 1.1317 1.1317
1.1431 1.1431 1.0282 0.8855 0.8855 0.7499 0.7499 0.3093 0.7782 0.5168
0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.72599319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23936498
PAW double counting = 18957.90784138 -18813.43796614
entropy T*S EENTRO = 0.04118790
eigenvalues EBANDS = -2154.35025975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48236650 eV
energy without entropy = -383.52355440 energy(sigma->0) = -383.49609580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1115327E-03 (-0.4066300E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1487311 magnetization
Broyden mixing:
rms(total) = 0.24748E-03 rms(broyden)= 0.24625E-03
rms(prec ) = 0.28295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
8.6455 5.5572 2.8981 2.3400 1.9256 1.9256 1.4790 1.4790 1.4434 1.1185
1.1185 1.1958 1.1958 0.3093 0.7504 0.7504 0.8696 0.8696 0.8881 0.8881
0.5168 0.6534 0.6534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.72824536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23915583
PAW double counting = 18957.46838049 -18812.99852000
entropy T*S EENTRO = 0.04117937
eigenvalues EBANDS = -2154.34788667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48247803 eV
energy without entropy = -383.52365740 energy(sigma->0) = -383.49620449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7022100E-04 (-0.2783507E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1487381 magnetization
Broyden mixing:
rms(total) = 0.16509E-03 rms(broyden)= 0.16384E-03
rms(prec ) = 0.19363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
8.8319 5.8324 3.5337 2.4818 2.4818 1.7519 1.3728 1.3728 1.1256 1.1256
1.2460 1.2007 1.2007 1.1217 0.7501 0.7501 0.9662 0.9662 0.8668 0.8668
0.3093 0.6532 0.6532 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.73407842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23920647
PAW double counting = 18957.45197621 -18812.98212949
entropy T*S EENTRO = 0.04117597
eigenvalues EBANDS = -2154.34215731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48254825 eV
energy without entropy = -383.52372422 energy(sigma->0) = -383.49627358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3438244E-04 (-0.1640823E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1487397 magnetization
Broyden mixing:
rms(total) = 0.13920E-03 rms(broyden)= 0.13894E-03
rms(prec ) = 0.15661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
8.8541 6.0094 3.7289 2.4426 2.4426 1.7505 1.7505 1.4032 1.4032 1.1101
1.1101 1.2601 1.1796 1.1796 0.3093 0.7505 0.7505 0.9828 0.9828 0.8685
0.8685 0.8630 0.5168 0.6538 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.73857128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23928127
PAW double counting = 18957.29184525 -18812.82200218
entropy T*S EENTRO = 0.04118110
eigenvalues EBANDS = -2154.33777512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48258264 eV
energy without entropy = -383.52376374 energy(sigma->0) = -383.49630967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9314736E-05 (-0.5870862E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1487397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.60175272
-Hartree energ DENC = -21399.74130554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23941184
PAW double counting = 18957.31601309 -18812.84619024
entropy T*S EENTRO = 0.04118720
eigenvalues EBANDS = -2154.33516661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48259195 eV
energy without entropy = -383.52377915 energy(sigma->0) = -383.49632102
--------------------------------------------------------------------------------------------------------
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 -57.6079 2 -57.5320 3 -57.8813 4 -57.7038 5 -57.5801
6 -58.0381 7 -93.1764 8 -93.4520 9 -93.3005 10 -93.0180
11 -92.9728 12 -93.2293 13 -93.6019 14 -93.2858 15 -93.0278
16 -93.1602 17 -79.4744 18 -79.9208 19 -80.4007 20 -80.1473
21 -79.5590 22 -79.9304 23 -80.5181 24 -80.2939 25 -72.1860
26 -72.3675 27 -72.5092 28 -72.1410 29 -72.6094 30 -72.4118
31 -41.7154 32 -41.6391 33 -43.5288 34 -41.3427 35 -41.2893
36 -41.3710 37 -41.7111 38 -41.7638 39 -41.6933 40 -44.7441
41 -44.5633 42 -40.0558 43 -39.9567 44 -40.0201 45 -40.0128
46 -39.9267 47 -40.0035 48 -43.0783 49 -43.0928 50 -43.2044
51 -43.2184 52 -41.8352 53 -41.7409 54 -43.6387 55 -41.4624
56 -41.3919 57 -41.4559 58 -41.8196 59 -41.8734 60 -41.8062
61 -44.8268 62 -44.7269 63 -40.0680 64 -40.0031 65 -40.1014
66 -40.0708 67 -40.1390 68 -40.1369 69 -43.3324 70 -43.3122
71 -43.1180 72 -43.1284
E-fermi : -5.3579 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0786 2.00000
2 -24.9084 2.00000
3 -24.5127 2.00000
4 -24.4069 2.00000
5 -24.2668 2.00000
6 -24.2102 2.00000
7 -23.7427 2.00000
8 -23.6841 2.00000
9 -20.8085 2.00000
10 -20.6943 2.00000
11 -20.5564 2.00000
12 -20.5083 2.00000
13 -19.7904 2.00000
14 -19.7449 2.00000
15 -17.3416 2.00000
16 -17.2442 2.00000
17 -16.8602 2.00000
18 -16.7325 2.00000
19 -16.4344 2.00000
20 -16.3396 2.00000
21 -13.7426 2.00000
22 -13.7339 2.00000
23 -13.4633 2.00000
24 -13.3163 2.00000
25 -13.0125 2.00000
26 -12.9842 2.00000
27 -12.5471 2.00000
28 -12.4094 2.00000
29 -12.3951 2.00000
30 -12.3378 2.00000
31 -11.8221 2.00000
32 -11.7645 2.00000
33 -11.7142 2.00000
34 -11.6196 2.00000
35 -11.5330 2.00000
36 -11.4906 2.00000
37 -10.7233 2.00000
38 -10.6450 2.00000
39 -10.3279 2.00000
40 -10.2618 2.00000
41 -10.0603 2.00000
42 -9.9940 2.00000
43 -9.8895 2.00000
44 -9.8280 2.00000
45 -9.8068 2.00000
46 -9.8003 2.00000
47 -9.7219 2.00000
48 -9.6451 2.00000
49 -9.5299 2.00000
50 -9.5019 2.00000
51 -9.3908 2.00000
52 -9.3513 2.00000
53 -9.2465 2.00000
54 -9.1850 2.00000
55 -9.1588 2.00000
56 -9.1134 2.00000
57 -8.8490 2.00000
58 -8.8178 2.00000
59 -8.7546 2.00000
60 -8.6912 2.00000
61 -8.6391 2.00000
62 -8.4885 2.00000
63 -8.3215 2.00000
64 -8.2661 2.00000
65 -8.2249 2.00000
66 -8.1514 2.00000
67 -8.0373 2.00000
68 -8.0110 2.00000
69 -7.8607 2.00000
70 -7.7835 2.00000
71 -7.7323 2.00000
72 -7.5720 2.00000
73 -7.4870 2.00000
74 -7.4047 2.00000
75 -7.3329 2.00000
76 -7.2645 2.00000
77 -7.2091 2.00000
78 -7.1445 2.00000
79 -7.0741 2.00000
80 -7.0251 2.00000
81 -6.8772 2.00000
82 -6.8396 2.00000
83 -6.7310 2.00000
84 -6.6361 2.00000
85 -6.2711 2.00000
86 -6.2600 2.00000
87 -6.0396 2.00002
88 -6.0257 2.00002
89 -5.7916 2.00894
90 -5.5825 2.06727
91 -5.5409 2.02772
92 -5.4914 1.89603
93 -0.9418 -0.00000
94 -0.7147 -0.00000
95 -0.5528 -0.00000
96 -0.4748 -0.00000
97 -0.2974 -0.00000
98 -0.2775 -0.00000
99 -0.1137 -0.00000
100 -0.0351 -0.00000
101 0.0435 0.00000
102 0.1926 0.00000
103 0.2163 0.00000
104 0.2419 0.00000
105 0.2923 0.00000
106 0.3499 0.00000
107 0.4103 0.00000
108 0.4260 0.00000
109 0.4800 0.00000
110 0.4973 0.00000
111 0.5293 0.00000
112 0.5741 0.00000
113 0.6122 0.00000
114 0.6677 0.00000
115 0.7084 0.00000
116 0.7148 0.00000
117 0.7447 0.00000
118 0.7764 0.00000
119 0.8198 0.00000
120 0.8416 0.00000
121 0.8529 0.00000
122 0.8838 0.00000
123 0.9141 0.00000
124 0.9280 0.00000
125 0.9947 0.00000
126 1.0190 0.00000
127 1.0566 0.00000
128 1.0678 0.00000
129 1.0886 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 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 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 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 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 3071.30853 5606.83390 6385.44693 1071.07079 1073.09033 -928.35921
Hartree 5141.08713 7634.85852 8623.78544 844.90550 909.37489 -886.29849
E(xc) -724.14215 -723.65783 -724.18287 0.68186 0.40921 0.01200
Local -10192.67805-15204.66241-17013.84775 -1873.29754 -1969.11692 1827.27342
n-local -63.37918 -63.63699 -66.36752 0.38841 0.42155 1.16721
augment 10.03340 9.32952 11.89713 -2.15294 -0.59125 -0.51253
Kinetic 2734.31794 2717.83843 2758.98799 -42.24670 -13.57460 -13.05566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6896244 -10.3341166 -11.5179048 -0.6506229 0.0131985 0.2267391
in kB -1.9029638 -1.8396764 -2.0504140 -0.1158237 0.0023496 0.0403640
external PRESSURE = -1.9310180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.814E+00 0.763E+01 -.533E-04 0.125E-04 -.656E-04
-.572E+02 0.213E+02 -.399E+02 0.586E+02 -.226E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.114E-04 0.501E-04 0.359E-04
-.697E+02 0.188E+01 0.335E+02 0.717E+02 -.190E+01 -.358E+02 -.196E+01 0.112E-01 0.237E+01 -.199E-04 0.260E-04 0.679E-04
0.113E+02 -.516E+02 -.264E+02 -.130E+02 0.542E+02 0.267E+02 0.170E+01 -.255E+01 -.260E+00 0.410E-04 -.559E-04 0.122E-04
0.124E+01 0.140E+02 -.521E+02 -.229E+01 -.162E+02 0.540E+02 0.105E+01 0.220E+01 -.194E+01 0.211E-04 0.332E-04 -.198E-04
0.250E+02 -.350E+02 0.149E+01 -.280E+02 0.350E+02 -.126E+01 0.298E+01 0.325E-02 -.230E+00 0.111E-04 -.230E-04 0.550E-04
-.230E+02 -.646E+02 0.795E+00 0.240E+02 0.675E+02 -.265E+00 -.102E+01 -.286E+01 -.528E+00 0.314E-05 -.594E-04 0.728E-04
0.193E+02 0.324E+02 0.664E+02 -.229E+02 -.378E+02 -.697E+02 0.357E+01 0.535E+01 0.328E+01 -.575E-04 -.600E-04 0.128E-04
-.894E+02 -.253E+02 0.536E+02 0.962E+02 0.259E+02 -.563E+02 -.669E+01 -.625E+00 0.266E+01 0.370E-04 -.124E-04 0.390E-04
-.785E+02 0.417E+02 -.376E+02 0.829E+02 -.469E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 -.108E-03 0.845E-04 -.421E-04
-.673E+02 -.727E+02 0.139E+02 0.708E+02 0.781E+02 -.166E+02 -.354E+01 -.553E+01 0.280E+01 -.941E-04 -.126E-03 0.563E-04
-----------------------------------------------------------------------------------------------
-.426E+02 0.217E+02 0.931E+02 -.199E-12 -.853E-13 0.188E-12 0.426E+02 -.217E+02 -.931E+02 0.224E-02 -.251E-03 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69860 10.81044 6.34103 -0.009031 0.016858 -0.003633
11.07884 8.62927 8.53755 -0.006098 -0.001610 -0.000109
13.81722 10.52410 6.17892 -0.031155 0.023558 0.005205
17.55918 6.84466 4.63722 0.012039 -0.017194 0.000615
15.65256 7.66112 6.94845 -0.016545 -0.008723 -0.000244
15.25303 4.85014 4.01500 -0.003388 -0.004666 0.001313
10.12783 10.14830 8.00691 0.027920 0.013415 -0.004512
12.34643 11.66800 6.27377 0.015811 0.028398 -0.013156
6.96973 9.82088 8.34613 0.022300 0.016947 -0.012405
5.30226 8.16099 10.19650 0.008459 -0.000223 0.011934
6.85098 6.84695 7.85828 0.001955 -0.007676 -0.004021
17.42544 7.50699 6.39476 -0.025312 0.002022 0.022726
17.07993 5.06322 4.36835 -0.001592 0.009056 -0.003130
19.40555 9.91018 6.89692 0.008911 0.042024 -0.028799
19.13758 12.08755 8.95949 -0.004053 -0.013716 -0.049124
18.22177 12.60535 6.11990 0.017245 -0.003788 -0.021213
10.22759 11.35390 9.13521 -0.008287 -0.000986 0.008066
8.54110 9.71101 7.88677 -0.040074 -0.007244 0.004383
12.40320 12.54295 7.70831 -0.020206 0.031280 -0.032183
12.35932 12.68253 4.95349 -0.015198 0.021319 0.028484
18.28734 6.53053 7.41420 0.071046 -0.023570 -0.011629
18.09231 9.01581 6.46625 -0.009487 -0.042977 0.008043
17.53876 4.29088 5.78217 0.003651 -0.003219 0.007163
17.97138 4.32321 3.17063 0.005806 -0.005657 -0.011273
6.38306 8.24649 8.81845 -0.001958 -0.000322 -0.001351
6.88659 7.09710 6.15470 -0.005426 0.003962 0.001755
3.87708 9.12765 10.08916 -0.001773 -0.000190 -0.001812
18.93969 11.53189 7.30218 0.010575 0.007979 0.028322
18.55826 12.21652 4.47523 -0.041091 0.022913 0.035394
20.71978 12.48484 9.50894 0.066933 0.011455 -0.006512
10.68899 10.00135 5.59070 0.005103 0.009621 -0.000743
9.94826 11.55034 6.01053 -0.037021 -0.004617 -0.004480
10.94073 11.99691 8.93916 0.004429 0.003127 -0.000507
10.97915 7.80875 7.81065 -0.001349 -0.000885 -0.000116
10.69923 8.26762 9.50530 0.000496 0.001560 -0.000594
12.15032 8.84854 8.66144 -0.002282 0.001836 -0.001446
14.77781 11.06214 6.17390 0.002506 0.045841 -0.010650
13.77322 9.90321 5.27124 -0.012965 0.010684 -0.020962
13.83256 9.84937 7.04450 -0.022921 -0.003526 0.032405
13.16304 13.12773 7.85818 -0.009777 0.005216 0.006336
13.21727 12.84772 4.53115 -0.030643 0.011020 0.004638
6.79852 10.73464 9.51619 -0.004561 -0.002521 -0.003840
6.20591 10.35315 7.17928 0.000897 -0.005621 0.007630
4.91627 6.72658 10.31917 0.000504 0.003293 0.003338
5.99441 8.64816 11.42473 -0.000326 0.001153 -0.004871
8.22890 6.41244 8.23129 -0.003462 0.001773 -0.003883
5.85717 5.77838 8.16315 0.001190 0.002032 -0.001933
7.68064 7.57454 5.73479 -0.004153 0.000847 -0.002147
6.03216 7.30876 5.64421 0.004181 0.003880 0.001075
3.87165 10.07995 10.44419 0.002098 0.005591 0.000058
3.19719 9.00752 9.34254 -0.000124 0.001146 0.003221
16.97573 7.48001 3.94856 0.004314 0.005103 0.017728
18.61820 6.94693 4.34279 0.019896 -0.001973 -0.020850
18.22900 5.58883 7.15074 0.024600 -0.024896 0.013482
15.09235 8.31178 6.26575 -0.008968 -0.030385 -0.016717
15.60457 8.11092 7.95319 0.005642 -0.051423 -0.027262
15.14006 6.68737 6.98392 0.062812 -0.015410 0.030872
14.97455 3.78747 3.94574 0.005766 -0.000972 0.001974
14.97387 5.33249 3.06443 -0.001643 -0.001873 0.005100
14.64019 5.30665 4.80694 0.003297 -0.002247 0.001057
17.62066 3.32409 5.74817 0.006422 0.002559 -0.000439
17.57553 4.24239 2.28958 0.002549 -0.000009 0.000792
20.06650 9.33777 8.10611 0.007040 -0.013650 0.011877
20.35677 9.90491 5.74585 -0.008237 -0.008426 0.008994
18.31004 13.32617 9.05472 -0.006770 0.023224 -0.000861
18.64413 11.02725 9.87905 -0.006370 -0.030235 0.026148
16.72888 12.59223 6.23092 -0.001829 -0.001737 0.004375
18.73154 13.98341 6.38560 -0.005231 -0.010804 0.001842
18.06367 11.45413 4.02091 -0.034878 -0.035487 -0.025569
19.50311 12.29250 4.10912 0.059844 0.003377 -0.014368
21.36139 11.73817 9.77137 -0.027897 0.044737 -0.014644
21.22844 13.26585 9.09668 -0.024155 -0.050347 0.035644
-----------------------------------------------------------------------------------
total drift: 0.021566 0.031603 -0.001831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4825919500 eV
energy without entropy= -383.5237791467 energy(sigma->0) = -383.49632102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.508 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.962 0.336 1.965
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.899
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 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 2.198 0.006 3.178
29 0.962 2.238 0.014 3.214
30 0.964 2.234 0.014 3.212
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 0.159 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 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 310.899
User time (sec): 306.448
System time (sec): 4.451
Elapsed time (sec): 311.000
Maximum memory used (kb): 2865464.
Average memory used (kb): N/A
Minor page faults: 248903
Major page faults: 0
Voluntary context switches: 3557