iterations/neb0_image03_iter12_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 01:00:43
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.02 69 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352974930 0.550240250 0.422171860
0.365558370 0.441260060 0.568648130
0.457226370 0.534886710 0.411688900
0.589010200 0.332409120 0.309716870
0.525012380 0.374567980 0.463339840
0.512163220 0.232706590 0.268173420
0.333903890 0.517218940 0.533244570
0.408178150 0.592475660 0.417936470
0.228664730 0.500862880 0.555902630
0.172983720 0.417855910 0.679099700
0.224602880 0.352141760 0.523318280
0.584243830 0.365902280 0.426749490
0.573046240 0.243339230 0.291726310
0.650614430 0.485778060 0.460354760
0.641602430 0.594570250 0.597736110
0.611146870 0.620557200 0.408578720
0.337181140 0.577520360 0.608493040
0.281006560 0.495327960 0.525246220
0.409828060 0.636730380 0.513116560
0.408501250 0.643404980 0.330181020
0.612921650 0.316899780 0.494749630
0.606861110 0.441015720 0.431681910
0.588225560 0.204700680 0.386044220
0.602726990 0.206269730 0.211904570
0.209044170 0.422134630 0.587314820
0.225830300 0.364625870 0.409775530
0.125470510 0.466195670 0.672026380
0.635077690 0.566827610 0.487384590
0.622299440 0.601311090 0.298606800
0.694311280 0.614330860 0.634152320
0.352520990 0.509807340 0.372133970
0.328015430 0.587363080 0.400171030
0.360944540 0.609660570 0.595419900
0.362225470 0.400270000 0.520141630
0.352886530 0.423196420 0.633147250
0.401272560 0.452241800 0.576905410
0.489037780 0.562447790 0.410972870
0.455811730 0.504236740 0.350769320
0.458174430 0.500719710 0.469111890
0.435031940 0.666128820 0.523363270
0.436854430 0.652085230 0.301411030
0.222902400 0.546520430 0.633882170
0.203170100 0.527428670 0.478177400
0.160114390 0.346128310 0.687323980
0.196029770 0.442162090 0.761033830
0.270521470 0.330452940 0.548243380
0.191485670 0.298729630 0.543668320
0.252286270 0.388519700 0.381805820
0.197346370 0.375203590 0.375755470
0.125296190 0.513787590 0.695768260
0.102806780 0.460186310 0.622231330
0.569596980 0.364175720 0.263756350
0.624336100 0.337554090 0.290125830
0.611314240 0.269759120 0.477209300
0.505941860 0.407524450 0.418748040
0.523754520 0.396122020 0.530798450
0.508193460 0.325699470 0.465685090
0.502851070 0.179591820 0.263543490
0.502899890 0.256858930 0.204817930
0.491749220 0.255587620 0.320935790
0.591049440 0.156367970 0.383798220
0.589564270 0.202319330 0.153118200
0.672636260 0.457065950 0.541043640
0.682316070 0.485444130 0.383702970
0.614053300 0.656641810 0.604393010
0.625211800 0.541591910 0.659425290
0.561411260 0.619784270 0.416023120
0.628177560 0.689416700 0.426411390
0.605903890 0.562855500 0.268714620
0.653872590 0.604832980 0.274483600
0.715737190 0.577155700 0.651938030
0.711307390 0.653431850 0.606912730
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)
0.35297493 0.55024025 0.42217186
0.36555837 0.44126006 0.56864813
0.45722637 0.53488671 0.41168890
0.58901020 0.33240912 0.30971687
0.52501238 0.37456798 0.46333984
0.51216322 0.23270659 0.26817342
0.33390389 0.51721894 0.53324457
0.40817815 0.59247566 0.41793647
0.22866473 0.50086288 0.55590263
0.17298372 0.41785591 0.67909970
0.22460288 0.35214176 0.52331828
0.58424383 0.36590228 0.42674949
0.57304624 0.24333923 0.29172631
0.65061443 0.48577806 0.46035476
0.64160243 0.59457025 0.59773611
0.61114687 0.62055720 0.40857872
0.33718114 0.57752036 0.60849304
0.28100656 0.49532796 0.52524622
0.40982806 0.63673038 0.51311656
0.40850125 0.64340498 0.33018102
0.61292165 0.31689978 0.49474963
0.60686111 0.44101572 0.43168191
0.58822556 0.20470068 0.38604422
0.60272699 0.20626973 0.21190457
0.20904417 0.42213463 0.58731482
0.22583030 0.36462587 0.40977553
0.12547051 0.46619567 0.67202638
0.63507769 0.56682761 0.48738459
0.62229944 0.60131109 0.29860680
0.69431128 0.61433086 0.63415232
0.35252099 0.50980734 0.37213397
0.32801543 0.58736308 0.40017103
0.36094454 0.60966057 0.59541990
0.36222547 0.40027000 0.52014163
0.35288653 0.42319642 0.63314725
0.40127256 0.45224180 0.57690541
0.48903778 0.56244779 0.41097287
0.45581173 0.50423674 0.35076932
0.45817443 0.50071971 0.46911189
0.43503194 0.66612882 0.52336327
0.43685443 0.65208523 0.30141103
0.22290240 0.54652043 0.63388217
0.20317010 0.52742867 0.47817740
0.16011439 0.34612831 0.68732398
0.19602977 0.44216209 0.76103383
0.27052147 0.33045294 0.54824338
0.19148567 0.29872963 0.54366832
0.25228627 0.38851970 0.38180582
0.19734637 0.37520359 0.37575547
0.12529619 0.51378759 0.69576826
0.10280678 0.46018631 0.62223133
0.56959698 0.36417572 0.26375635
0.62433610 0.33755409 0.29012583
0.61131424 0.26975912 0.47720930
0.50594186 0.40752445 0.41874804
0.52375452 0.39612202 0.53079845
0.50819346 0.32569947 0.46568509
0.50285107 0.17959182 0.26354349
0.50289989 0.25685893 0.20481793
0.49174922 0.25558762 0.32093579
0.59104944 0.15636797 0.38379822
0.58956427 0.20231933 0.15311820
0.67263626 0.45706595 0.54104364
0.68231607 0.48544413 0.38370297
0.61405330 0.65664181 0.60439301
0.62521180 0.54159191 0.65942529
0.56141126 0.61978427 0.41602312
0.62817756 0.68941670 0.42641139
0.60590389 0.56285550 0.26871462
0.65387259 0.60483298 0.27448360
0.71573719 0.57715570 0.65193803
0.71130739 0.65343185 0.60691273
position of ions in cartesian coordinates (Angst):
10.58924790 11.00480500 6.33257790
10.96675110 8.82520120 8.52972195
13.71679110 10.69773420 6.17533350
17.67030600 6.64818240 4.64575305
15.75037140 7.49135960 6.95009760
15.36489660 4.65413180 4.02260130
10.01711670 10.34437880 7.99866855
12.24534450 11.84951320 6.26904705
6.85994190 10.01725760 8.33853945
5.18951160 8.35711820 10.18649550
6.73808640 7.04283520 7.84977420
17.52731490 7.31804560 6.40124235
17.19138720 4.86678460 4.37589465
19.51843290 9.71556120 6.90532140
19.24807290 11.89140500 8.96604165
18.33440610 12.41114400 6.12868080
10.11543420 11.55040720 9.12739560
8.43019680 9.90655920 7.87869330
12.29484180 12.73460760 7.69674840
12.25503750 12.86809960 4.95271530
18.38764950 6.33799560 7.42124445
18.20583330 8.82031440 6.47522865
17.64676680 4.09401360 5.79066330
18.08180970 4.12539460 3.17856855
6.27132510 8.44269260 8.80972230
6.77490900 7.29251740 6.14663295
3.76411530 9.32391340 10.08039570
19.05233070 11.33655220 7.31076885
18.66898320 12.02622180 4.47910200
20.82933840 12.28661720 9.51228480
10.57562970 10.19614680 5.58200955
9.84046290 11.74726160 6.00256545
10.82833620 12.19321140 8.93129850
10.86676410 8.00540000 7.80212445
10.58659590 8.46392840 9.49720875
12.03817680 9.04483600 8.65358115
14.67113340 11.24895580 6.16459305
13.67435190 10.08473480 5.26153980
13.74523290 10.01439420 7.03667835
13.05095820 13.32257640 7.85044905
13.10563290 13.04170460 4.52116545
6.68707200 10.93040860 9.50823255
6.09510300 10.54857340 7.17266100
4.80343170 6.92256620 10.30985970
5.88089310 8.84324180 11.41550745
8.11564410 6.60905880 8.22365070
5.74457010 5.97459260 8.15502480
7.56858810 7.77039400 5.72708730
5.92039110 7.50407180 5.63633205
3.75888570 10.27575180 10.43652390
3.08420340 9.20372620 9.33346995
17.08790940 7.28351440 3.95634525
18.73008300 6.75108180 4.35188745
18.33942720 5.39518240 7.15813950
15.17825580 8.15048900 6.28122060
15.71263560 7.92244040 7.96197675
15.24580380 6.51398940 6.98527635
15.08553210 3.59183640 3.95315235
15.08699670 5.13717860 3.07226895
14.75247660 5.11175240 4.81403685
17.73148320 3.12735940 5.75697330
17.68692810 4.04638660 2.29677300
20.17908780 9.14131900 8.11565460
20.46948210 9.70888260 5.75554455
18.42159900 13.13283620 9.06589515
18.75635400 10.83183820 9.89137935
16.84233780 12.39568540 6.24034680
18.84532680 13.78833400 6.39617085
18.17711670 11.25711000 4.03071930
19.61617770 12.09665960 4.11725400
21.47211570 11.54311400 9.77907045
21.33922170 13.06863700 9.10369095
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2397
Maximum index for augmentation-charges 4256 (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) : 0.1618553E+04 (-0.4227593E+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 = 14650.50564231
-Hartree energ DENC = -20168.74957908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307466
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02713773
eigenvalues EBANDS = -932.71856779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.55338456 eV
energy without entropy = 1618.58052229 energy(sigma->0) = 1618.56243047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320932E+04 (-0.1243684E+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 = 14650.50564231
-Hartree energ DENC = -20168.74957908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307466
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066448
eigenvalues EBANDS = -2253.72800963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.62174492 eV
energy without entropy = 297.57108044 energy(sigma->0) = 297.60485676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549914E+03 (-0.6513870E+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 = 14650.50564231
-Hartree energ DENC = -20168.74957908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307466
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01699201
eigenvalues EBANDS = -2908.68571759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36963551 eV
energy without entropy = -357.38662752 energy(sigma->0) = -357.37529951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7605858E+02 (-0.7573991E+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 = 14650.50564231
-Hartree energ DENC = -20168.74957908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307466
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052715
eigenvalues EBANDS = -2984.75783454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42821731 eV
energy without entropy = -433.45874446 energy(sigma->0) = -433.43839303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738916E+01 (-0.1736709E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2981603 magnetization
Broyden mixing:
rms(total) = 0.42688E+01 rms(broyden)= 0.42662E+01
rms(prec ) = 0.44292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20168.74957908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307466
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03077631
eigenvalues EBANDS = -2986.49700017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16713378 eV
energy without entropy = -435.19791010 energy(sigma->0) = -435.17739255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607119E+02 (-0.1514352E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3942555 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20595.91462079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06132415
PAW double counting = 10130.08270974 -9984.60334992
entropy T*S EENTRO = 0.04443741
eigenvalues EBANDS = -2533.51379428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09594579 eV
energy without entropy = -389.14038320 energy(sigma->0) = -389.11075826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495940E+01 (-0.1240159E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1024818 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10437E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20735.49543883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23938413
PAW double counting = 15028.18041512 -14883.41503406
entropy T*S EENTRO = 0.04659687
eigenvalues EBANDS = -2397.90327667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60000553 eV
energy without entropy = -385.64660240 energy(sigma->0) = -385.61553782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438061E+01 (-0.2770683E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1978654 magnetization
Broyden mixing:
rms(total) = 0.43221E+00 rms(broyden)= 0.43213E+00
rms(prec ) = 0.45081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.2473 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20806.21412617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24799299
PAW double counting = 17263.19469468 -17118.64146364
entropy T*S EENTRO = 0.02243718
eigenvalues EBANDS = -2329.51882699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16194404 eV
energy without entropy = -384.18438122 energy(sigma->0) = -384.16942310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5769916E+00 (-0.6675831E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1699849 magnetization
Broyden mixing:
rms(total) = 0.10863E+00 rms(broyden)= 0.10847E+00
rms(prec ) = 0.12904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
2.2962 1.1559 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20885.35092880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36722354
PAW double counting = 18915.10297798 -18770.84571909
entropy T*S EENTRO = 0.03561453
eigenvalues EBANDS = -2253.64146850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58495243 eV
energy without entropy = -383.62056697 energy(sigma->0) = -383.59682394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4886098E-01 (-0.3664681E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1582010 magnetization
Broyden mixing:
rms(total) = 0.78898E-01 rms(broyden)= 0.78774E-01
rms(prec ) = 0.94576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.2415 1.3737 1.0247 1.0247 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20905.45749283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98063111
PAW double counting = 19019.92868413 -18875.64008662
entropy T*S EENTRO = 0.03091173
eigenvalues EBANDS = -2234.12608687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53609145 eV
energy without entropy = -383.56700318 energy(sigma->0) = -383.54639536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2528846E-01 (-0.3123038E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1560931 magnetization
Broyden mixing:
rms(total) = 0.63125E-01 rms(broyden)= 0.63085E-01
rms(prec ) = 0.77703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.2762 1.3807 0.9217 0.9217 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20916.99544480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19673213
PAW double counting = 19004.16493118 -18859.82552661
entropy T*S EENTRO = 0.04104443
eigenvalues EBANDS = -2222.83988723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51080299 eV
energy without entropy = -383.55184742 energy(sigma->0) = -383.52448447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1451000E-01 (-0.1451432E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1534789 magnetization
Broyden mixing:
rms(total) = 0.94749E-01 rms(broyden)= 0.94450E-01
rms(prec ) = 0.10897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.2786 2.2786 1.1619 1.1619 0.9727 0.5660 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20932.65927803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52240889
PAW double counting = 19017.35481259 -18872.97613163
entropy T*S EENTRO = 0.04308254
eigenvalues EBANDS = -2207.52853526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49629299 eV
energy without entropy = -383.53937553 energy(sigma->0) = -383.51065384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1633376E-01 (-0.1882490E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1540282 magnetization
Broyden mixing:
rms(total) = 0.39871E-01 rms(broyden)= 0.39318E-01
rms(prec ) = 0.49126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.3457 2.3457 1.1839 1.1839 1.0430 0.5606 0.5606 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20946.78738558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75505579
PAW double counting = 18990.89872776 -18846.46591467
entropy T*S EENTRO = 0.04116536
eigenvalues EBANDS = -2193.66895578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47995923 eV
energy without entropy = -383.52112458 energy(sigma->0) = -383.49368101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8508640E-03 (-0.2404936E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1525810 magnetization
Broyden mixing:
rms(total) = 0.25829E-01 rms(broyden)= 0.25734E-01
rms(prec ) = 0.34972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.6762 2.6762 1.0509 1.0509 1.0000 1.0000 0.5998 0.5998 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20952.00566189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83807661
PAW double counting = 18987.67666279 -18843.23735001
entropy T*S EENTRO = 0.04189578
eigenvalues EBANDS = -2188.54178127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48081009 eV
energy without entropy = -383.52270587 energy(sigma->0) = -383.49477535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4124828E-02 (-0.4505101E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1511011 magnetization
Broyden mixing:
rms(total) = 0.44393E-01 rms(broyden)= 0.44253E-01
rms(prec ) = 0.50543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
3.0742 2.5763 1.1032 1.1032 1.0619 1.0619 0.8909 0.5243 0.5243 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20960.75998010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96047005
PAW double counting = 18967.49173876 -18823.03288220
entropy T*S EENTRO = 0.04063792
eigenvalues EBANDS = -2179.93226726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48493492 eV
energy without entropy = -383.52557284 energy(sigma->0) = -383.49848089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4308808E-02 (-0.2139543E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1499138 magnetization
Broyden mixing:
rms(total) = 0.12709E-01 rms(broyden)= 0.12581E-01
rms(prec ) = 0.18263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
3.3730 2.4872 1.3177 1.3177 1.0175 1.0175 1.1105 0.8840 0.5140 0.5140
0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20967.98031151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04136686
PAW double counting = 18953.79349075 -18809.32632732
entropy T*S EENTRO = 0.04104897
eigenvalues EBANDS = -2172.80585938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48924372 eV
energy without entropy = -383.53029270 energy(sigma->0) = -383.50292672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1306113E-01 (-0.7610496E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1488833 magnetization
Broyden mixing:
rms(total) = 0.16545E-01 rms(broyden)= 0.16466E-01
rms(prec ) = 0.19547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
3.6011 2.5161 1.6116 1.5074 0.9857 0.9857 0.9934 0.9934 0.7626 0.5085
0.5085 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20975.15299052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10644436
PAW double counting = 18946.35407997 -18801.88709590
entropy T*S EENTRO = 0.04139289
eigenvalues EBANDS = -2165.71148356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50230486 eV
energy without entropy = -383.54369775 energy(sigma->0) = -383.51610249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8312715E-02 (-0.1440477E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1493189 magnetization
Broyden mixing:
rms(total) = 0.11538E-01 rms(broyden)= 0.11536E-01
rms(prec ) = 0.13728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
4.3901 2.4435 1.9179 1.3118 1.3118 1.1104 1.1104 0.9343 0.9343 0.7369
0.5158 0.5158 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20979.07485462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12331227
PAW double counting = 18940.86575022 -18796.39742933
entropy T*S EENTRO = 0.04127808
eigenvalues EBANDS = -2161.81602210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51061757 eV
energy without entropy = -383.55189565 energy(sigma->0) = -383.52437693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9081085E-02 (-0.1048739E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1494291 magnetization
Broyden mixing:
rms(total) = 0.75323E-02 rms(broyden)= 0.75296E-02
rms(prec ) = 0.89455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
5.4848 2.4824 2.3935 1.4819 1.4819 0.9843 0.9843 1.0432 0.9085 0.8745
0.8745 0.5129 0.5129 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20983.50061775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14710683
PAW double counting = 18939.67145297 -18795.19986977
entropy T*S EENTRO = 0.04127381
eigenvalues EBANDS = -2157.42639265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51969866 eV
energy without entropy = -383.56097247 energy(sigma->0) = -383.53345660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7325622E-02 (-0.7993425E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1490547 magnetization
Broyden mixing:
rms(total) = 0.30749E-02 rms(broyden)= 0.30517E-02
rms(prec ) = 0.39637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
6.0664 2.7575 2.4003 1.5800 1.5800 1.2832 1.0164 1.0164 0.9348 0.9348
0.8190 0.7669 0.5132 0.5132 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20985.96690911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15374539
PAW double counting = 18941.28926241 -18796.81725466
entropy T*S EENTRO = 0.04104731
eigenvalues EBANDS = -2154.97426352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52702428 eV
energy without entropy = -383.56807159 energy(sigma->0) = -383.54070672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4863497E-02 (-0.2661514E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1489917 magnetization
Broyden mixing:
rms(total) = 0.26512E-02 rms(broyden)= 0.26396E-02
rms(prec ) = 0.32458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
6.5262 3.0393 2.4421 1.6898 1.6898 1.0486 1.0486 1.1044 1.0965 1.0965
0.8283 0.8283 0.7339 0.5131 0.5131 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20986.74616915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14730506
PAW double counting = 18942.65410244 -18798.18172658
entropy T*S EENTRO = 0.04091340
eigenvalues EBANDS = -2154.19366084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53188778 eV
energy without entropy = -383.57280118 energy(sigma->0) = -383.54552558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2857393E-02 (-0.9640485E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488733 magnetization
Broyden mixing:
rms(total) = 0.31179E-02 rms(broyden)= 0.31145E-02
rms(prec ) = 0.36300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
7.3638 3.4226 2.3264 1.8769 1.8769 1.4316 1.1482 1.1482 0.9230 0.9230
0.9949 0.9949 0.8729 0.7699 0.5133 0.5133 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.21357151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14530858
PAW double counting = 18944.77369934 -18800.30163529
entropy T*S EENTRO = 0.04084853
eigenvalues EBANDS = -2153.72674272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53474517 eV
energy without entropy = -383.57559369 energy(sigma->0) = -383.54836134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2949021E-02 (-0.1769531E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1490304 magnetization
Broyden mixing:
rms(total) = 0.96574E-03 rms(broyden)= 0.94384E-03
rms(prec ) = 0.11705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
7.7388 3.8056 2.3342 2.3342 1.5127 1.5127 1.2010 1.2010 0.9160 0.9160
1.0313 1.0313 1.0254 0.8990 0.7414 0.5133 0.5133 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.44675218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13804036
PAW double counting = 18945.51317400 -18801.04026417
entropy T*S EENTRO = 0.04099854
eigenvalues EBANDS = -2153.49023864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53769419 eV
energy without entropy = -383.57869273 energy(sigma->0) = -383.55136037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1073157E-02 (-0.5203937E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1489300 magnetization
Broyden mixing:
rms(total) = 0.77626E-03 rms(broyden)= 0.77485E-03
rms(prec ) = 0.90278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
7.8952 4.1540 2.4299 2.4299 1.5802 1.5802 1.2539 1.2539 0.9158 0.9158
1.0553 1.0553 0.9989 0.9989 0.8067 0.7737 0.5133 0.5133 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.51710987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13713083
PAW double counting = 18946.16318913 -18801.69026094
entropy T*S EENTRO = 0.04098900
eigenvalues EBANDS = -2153.42005340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53876735 eV
energy without entropy = -383.57975634 energy(sigma->0) = -383.55243035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3865639E-03 (-0.1375835E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488523 magnetization
Broyden mixing:
rms(total) = 0.51510E-03 rms(broyden)= 0.51462E-03
rms(prec ) = 0.62250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
8.2147 4.4427 2.5750 2.5750 1.9606 1.9606 1.1767 1.1767 1.1684 1.1684
0.9265 0.9265 1.0319 0.9501 0.9501 0.7897 0.7897 0.5133 0.5133 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.53083186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13626241
PAW double counting = 18946.12329027 -18801.65046177
entropy T*S EENTRO = 0.04097462
eigenvalues EBANDS = -2153.40573548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53915391 eV
energy without entropy = -383.58012853 energy(sigma->0) = -383.55281212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3826152E-03 (-0.1536276E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488554 magnetization
Broyden mixing:
rms(total) = 0.35655E-03 rms(broyden)= 0.35591E-03
rms(prec ) = 0.41227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
8.5632 5.1612 2.7482 2.5870 1.7555 1.7555 1.3238 1.3238 1.1966 1.1966
1.1775 0.9184 0.9184 0.9884 0.9884 0.8347 0.8347 0.7745 0.5133 0.5133
0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.53588113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13546199
PAW double counting = 18945.54145982 -18801.06861489
entropy T*S EENTRO = 0.04096213
eigenvalues EBANDS = -2153.40027234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53953653 eV
energy without entropy = -383.58049866 energy(sigma->0) = -383.55319057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1345252E-03 (-0.6189985E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488805 magnetization
Broyden mixing:
rms(total) = 0.20941E-03 rms(broyden)= 0.20879E-03
rms(prec ) = 0.25160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
8.5742 5.2052 2.7820 2.6001 1.7076 1.7076 1.4578 1.4578 1.1846 1.1846
1.1910 0.9246 0.9246 1.0266 1.0266 0.5133 0.5133 0.3258 0.8519 0.8519
0.7655 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.53576817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13513124
PAW double counting = 18945.44372646 -18800.97089660
entropy T*S EENTRO = 0.04096339
eigenvalues EBANDS = -2153.40017527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53967105 eV
energy without entropy = -383.58063445 energy(sigma->0) = -383.55332552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5776658E-04 (-0.2007366E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488807 magnetization
Broyden mixing:
rms(total) = 0.22841E-03 rms(broyden)= 0.22785E-03
rms(prec ) = 0.26459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
8.6606 5.4887 3.1477 2.5749 1.9920 1.9920 1.3400 1.3400 1.2510 1.2510
1.2553 1.2553 0.3258 0.5133 0.5133 0.9243 0.9243 0.9661 0.9661 1.0086
0.8113 0.8113 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.53879389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13524112
PAW double counting = 18945.33427517 -18800.86145415
entropy T*S EENTRO = 0.04096656
eigenvalues EBANDS = -2153.39731153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53972882 eV
energy without entropy = -383.58069538 energy(sigma->0) = -383.55338434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6972003E-04 (-0.2644494E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488716 magnetization
Broyden mixing:
rms(total) = 0.16004E-03 rms(broyden)= 0.15999E-03
rms(prec ) = 0.18037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
8.7594 5.8139 3.4558 2.4196 2.4196 1.6901 1.6901 1.4239 1.4239 1.1237
1.1237 0.3258 0.5133 0.5133 0.9272 0.9272 1.1185 1.1185 0.9829 0.9829
1.0767 0.8792 0.8792 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.54276717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13538484
PAW double counting = 18945.13776884 -18800.66500868
entropy T*S EENTRO = 0.04095139
eigenvalues EBANDS = -2153.39347566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53979854 eV
energy without entropy = -383.58074993 energy(sigma->0) = -383.55344900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2410738E-04 (-0.1250415E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488579 magnetization
Broyden mixing:
rms(total) = 0.11842E-03 rms(broyden)= 0.11799E-03
rms(prec ) = 0.12905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
8.8812 6.0655 3.8810 2.5531 2.5531 1.8000 1.8000 1.2789 1.2789 1.3419
1.3419 1.1546 1.1546 0.3258 0.5133 0.5133 1.1769 0.9211 0.9211 0.9730
0.9730 0.9002 0.9002 0.7885 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.54716949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13557041
PAW double counting = 18945.20971545 -18800.73699904
entropy T*S EENTRO = 0.04093831
eigenvalues EBANDS = -2153.38922618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53982265 eV
energy without entropy = -383.58076095 energy(sigma->0) = -383.55346875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1230237E-04 (-0.6534836E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1488626 magnetization
Broyden mixing:
rms(total) = 0.74798E-04 rms(broyden)= 0.74644E-04
rms(prec ) = 0.86542E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
8.9242 6.1741 3.9726 2.5638 2.5638 1.7980 1.7980 1.3421 1.3421 1.2701
1.2701 1.1885 1.1885 1.2170 0.3258 0.5133 0.5133 0.9214 0.9214 0.9760
0.9760 0.8628 0.8628 0.7692 0.7755 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.54405792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13543630
PAW double counting = 18945.19995889 -18800.72721304
entropy T*S EENTRO = 0.04093330
eigenvalues EBANDS = -2153.39224039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53983495 eV
energy without entropy = -383.58076825 energy(sigma->0) = -383.55347938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2946808E-05 (-0.3171339E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1488626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.50564231
-Hartree energ DENC = -20987.54174005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13535209
PAW double counting = 18945.18769994 -18800.71494102
entropy T*S EENTRO = 0.04093396
eigenvalues EBANDS = -2153.39449072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53983790 eV
energy without entropy = -383.58077185 energy(sigma->0) = -383.55348255
--------------------------------------------------------------------------------------------------------
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 -57.6007 2 -57.5263 3 -57.9092 4 -57.7018 5 -57.6225
6 -58.0300 7 -93.1716 8 -93.4689 9 -93.2901 10 -93.0061
11 -92.9602 12 -93.2429 13 -93.5976 14 -93.2799 15 -93.0169
16 -93.1527 17 -79.4749 18 -79.9172 19 -80.4049 20 -80.1598
21 -79.5630 22 -79.9179 23 -80.5133 24 -80.2950 25 -72.1742
26 -72.3566 27 -72.4983 28 -72.1392 29 -72.5973 30 -72.4015
31 -41.7049 32 -41.6241 33 -43.5342 34 -41.3380 35 -41.2852
36 -41.3680 37 -41.7044 38 -41.7388 39 -41.6793 40 -44.7570
41 -44.5872 42 -40.0508 43 -39.9472 44 -40.0079 45 -39.9994
46 -39.9153 47 -39.9970 48 -43.0709 49 -43.0835 50 -43.1946
51 -43.2061 52 -41.8277 53 -41.7313 54 -43.6336 55 -41.4595
56 -41.4017 57 -41.4712 58 -41.8158 59 -41.8682 60 -41.8005
61 -44.8225 62 -44.7272 63 -40.0511 64 -40.0062 65 -40.0807
66 -40.0457 67 -40.1188 68 -40.1327 69 -43.3036 70 -43.2941
71 -43.1152 72 -43.1211
E-fermi : -5.3473 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0745 2.00000
2 -24.9187 2.00000
3 -24.5113 2.00000
4 -24.4144 2.00000
5 -24.2588 2.00000
6 -24.2092 2.00000
7 -23.7315 2.00000
8 -23.6837 2.00000
9 -20.7909 2.00000
10 -20.6833 2.00000
11 -20.5518 2.00000
12 -20.4992 2.00000
13 -19.7903 2.00000
14 -19.7340 2.00000
15 -17.3283 2.00000
16 -17.2187 2.00000
17 -16.8377 2.00000
18 -16.7329 2.00000
19 -16.4362 2.00000
20 -16.3454 2.00000
21 -13.7431 2.00000
22 -13.7361 2.00000
23 -13.4628 2.00000
24 -13.3330 2.00000
25 -12.9998 2.00000
26 -12.9728 2.00000
27 -12.5470 2.00000
28 -12.4136 2.00000
29 -12.4085 2.00000
30 -12.3334 2.00000
31 -11.8189 2.00000
32 -11.7584 2.00000
33 -11.6874 2.00000
34 -11.6120 2.00000
35 -11.5238 2.00000
36 -11.4826 2.00000
37 -10.7142 2.00000
38 -10.6363 2.00000
39 -10.3167 2.00000
40 -10.2265 2.00000
41 -10.0397 2.00000
42 -9.9826 2.00000
43 -9.8837 2.00000
44 -9.8134 2.00000
45 -9.8020 2.00000
46 -9.7806 2.00000
47 -9.7095 2.00000
48 -9.6290 2.00000
49 -9.5448 2.00000
50 -9.4959 2.00000
51 -9.3755 2.00000
52 -9.3354 2.00000
53 -9.2746 2.00000
54 -9.1802 2.00000
55 -9.1656 2.00000
56 -9.1058 2.00000
57 -8.8426 2.00000
58 -8.8117 2.00000
59 -8.7502 2.00000
60 -8.7019 2.00000
61 -8.6318 2.00000
62 -8.4874 2.00000
63 -8.3105 2.00000
64 -8.2610 2.00000
65 -8.2205 2.00000
66 -8.1461 2.00000
67 -8.0282 2.00000
68 -8.0195 2.00000
69 -7.8586 2.00000
70 -7.7863 2.00000
71 -7.7336 2.00000
72 -7.5636 2.00000
73 -7.4802 2.00000
74 -7.3898 2.00000
75 -7.3209 2.00000
76 -7.2531 2.00000
77 -7.2071 2.00000
78 -7.1231 2.00000
79 -7.0809 2.00000
80 -7.0199 2.00000
81 -6.8810 2.00000
82 -6.8405 2.00000
83 -6.7258 2.00000
84 -6.6639 2.00000
85 -6.2604 2.00000
86 -6.2524 2.00000
87 -6.0452 2.00001
88 -6.0284 2.00002
89 -5.7861 2.00813
90 -5.5728 2.06760
91 -5.5298 2.02705
92 -5.4811 1.89719
93 -0.9357 -0.00000
94 -0.7289 -0.00000
95 -0.5371 -0.00000
96 -0.4691 -0.00000
97 -0.2922 -0.00000
98 -0.2761 -0.00000
99 -0.1145 -0.00000
100 -0.0483 -0.00000
101 0.0397 0.00000
102 0.1966 0.00000
103 0.2188 0.00000
104 0.2432 0.00000
105 0.2934 0.00000
106 0.3507 0.00000
107 0.4064 0.00000
108 0.4279 0.00000
109 0.4732 0.00000
110 0.4828 0.00000
111 0.5270 0.00000
112 0.5807 0.00000
113 0.6048 0.00000
114 0.6650 0.00000
115 0.7090 0.00000
116 0.7130 0.00000
117 0.7425 0.00000
118 0.7737 0.00000
119 0.8142 0.00000
120 0.8335 0.00000
121 0.8511 0.00000
122 0.8816 0.00000
123 0.9177 0.00000
124 0.9237 0.00000
125 0.9967 0.00000
126 1.0158 0.00000
127 1.0619 0.00000
128 1.0684 0.00000
129 1.0877 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 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3043.32215 5492.54626 6114.62482 998.22656 1052.64191 -875.16507
Hartree 5122.89736 7517.27710 8347.35724 769.03383 889.17727 -834.61134
E(xc) -724.05848 -723.58755 -724.07087 0.70966 0.40513 0.00711
Local -10146.86738-14972.27625-16466.57386 -1724.76558 -1928.77096 1722.32335
n-local -63.34611 -63.60616 -66.52707 0.28213 0.49500 1.18703
augment 10.06714 9.31734 11.92734 -2.13029 -0.59369 -0.50099
Kinetic 2734.13829 2716.51515 2758.95953 -41.30693 -13.22913 -13.07242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0842936 -11.0513734 -11.5401159 0.0493837 0.1255159 0.1676598
in kB -1.9732227 -1.9673622 -2.0543680 0.0087913 0.0223443 0.0298468
external PRESSURE = -1.9983176 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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0.882E+02 0.403E+02 -.645E+02 -.851E+02 -.404E+02 0.637E+02 -.303E+01 0.121E+00 0.847E+00 0.916E-04 0.379E-04 0.450E-04
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0.412E+02 -.194E+02 0.294E+02 -.441E+02 0.227E+02 -.326E+02 0.283E+01 -.325E+01 0.324E+01 0.278E-04 0.127E-04 0.980E-05
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.786E+02 0.200E+00 -.210E+01 -.496E+01 0.151E-04 0.393E-05 0.107E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 0.299E-04 0.206E-04 0.221E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 0.328E-04 0.449E-04 0.207E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.201E-04 0.245E-04 0.257E-04
0.586E+02 0.241E+01 -.243E+02 -.616E+02 -.194E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 0.359E-04 0.195E-04 0.895E-05
-.217E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.812E+00 0.825E+01 0.894E-01 0.169E-05 0.350E-05 0.283E-04
0.162E+02 0.297E+02 0.111E+03 -.193E+02 -.305E+02 -.118E+03 0.316E+01 0.799E+00 0.763E+01 0.219E-04 0.205E-04 0.707E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.209E-04 0.231E-04 -.274E-04
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.358E+02 -.197E+01 0.158E-01 0.237E+01 -.352E-04 0.314E-04 0.130E-04
0.115E+02 -.508E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.254E+01 -.272E+00 0.178E-04 -.428E-04 -.328E-04
0.197E+01 0.145E+02 -.518E+02 -.301E+01 -.167E+02 0.537E+02 0.104E+01 0.219E+01 -.194E+01 0.809E-05 0.307E-04 -.462E-04
0.254E+02 -.327E+02 0.133E+01 -.284E+02 0.327E+02 -.109E+01 0.299E+01 0.164E-01 -.232E+00 0.407E-04 0.166E-05 -.314E-04
-.229E+02 -.640E+02 0.736E+00 0.239E+02 0.668E+02 -.205E+00 -.103E+01 -.285E+01 -.533E+00 -.260E-04 -.579E-04 -.307E-04
0.199E+02 0.336E+02 0.656E+02 -.234E+02 -.390E+02 -.688E+02 0.354E+01 0.537E+01 0.323E+01 0.443E-04 0.115E-03 0.618E-04
-.890E+02 -.244E+02 0.532E+02 0.958E+02 0.250E+02 -.558E+02 -.670E+01 -.587E+00 0.263E+01 -.152E-03 -.743E-05 0.649E-04
-.781E+02 0.418E+02 -.378E+02 0.825E+02 -.470E+02 0.398E+02 -.450E+01 0.521E+01 -.199E+01 -.147E-03 0.941E-04 -.803E-04
-.670E+02 -.725E+02 0.137E+02 0.705E+02 0.780E+02 -.164E+02 -.355E+01 -.554E+01 0.277E+01 -.131E-03 -.140E-03 0.214E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.221E+02 0.927E+02 0.853E-13 -.995E-13 -.234E-12 0.431E+02 -.221E+02 -.927E+02 0.327E-02 0.135E-02 0.336E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58925 11.00481 6.33258 0.001554 0.002501 -0.002525
10.96675 8.82520 8.52972 -0.001223 0.001429 0.001138
13.71679 10.69773 6.17533 0.005595 -0.000923 -0.001482
17.67031 6.64818 4.64575 0.002685 -0.000279 -0.000177
15.75037 7.49136 6.95010 0.001463 -0.006737 0.000161
15.36490 4.65413 4.02260 -0.004064 -0.001158 -0.000931
10.01712 10.34438 7.99867 0.015630 0.011188 0.003407
12.24534 11.84951 6.26905 -0.009127 -0.002256 0.001402
6.85994 10.01726 8.33854 0.011920 -0.004708 -0.007766
5.18951 8.35712 10.18650 0.000660 -0.002382 0.005758
6.73809 7.04284 7.84977 0.004565 0.002741 0.003237
17.52731 7.31805 6.40124 0.005277 0.002799 -0.006787
17.19139 4.86678 4.37589 -0.007147 -0.004278 0.002789
19.51843 9.71556 6.90532 0.006142 -0.005719 0.014607
19.24807 11.89140 8.96604 -0.074533 -0.014318 0.011852
18.33441 12.41114 6.12868 0.019336 -0.017125 -0.082842
10.11543 11.55041 9.12740 -0.010734 -0.014754 0.001543
8.43020 9.90656 7.87869 -0.014637 -0.001009 0.001032
12.29484 12.73461 7.69675 -0.004592 0.001046 0.003959
12.25504 12.86810 4.95272 -0.012248 0.007247 0.011920
18.38765 6.33800 7.42124 0.007203 -0.019828 -0.005305
18.20583 8.82031 6.47523 -0.005744 -0.009919 -0.000507
17.64677 4.09401 5.79066 -0.002011 -0.007863 0.007763
18.08181 4.12539 3.17857 -0.002561 -0.007039 -0.017136
6.27133 8.44269 8.80972 -0.002644 0.007891 -0.000366
6.77491 7.29252 6.14663 -0.013589 0.002314 -0.002868
3.76412 9.32391 10.08040 -0.000920 -0.008399 -0.011188
19.05233 11.33655 7.31077 -0.005502 0.010993 -0.017021
18.66898 12.02622 4.47910 -0.062581 0.004946 0.096146
20.82934 12.28662 9.51228 0.128879 0.044140 0.013947
10.57563 10.19615 5.58201 0.004328 -0.000170 0.001793
9.84046 11.74726 6.00257 -0.004110 -0.003100 0.001137
10.82834 12.19321 8.93130 0.011653 0.009457 -0.003357
10.86676 8.00540 7.80212 -0.000514 -0.002522 0.001366
10.58660 8.46393 9.49721 0.001860 -0.002032 0.002883
12.03818 9.04484 8.65358 -0.002137 -0.001534 0.000664
14.67113 11.24896 6.16459 -0.000807 0.006589 0.000565
13.67435 10.08473 5.26154 -0.003032 0.004744 -0.003596
13.74523 10.01439 7.03668 -0.010709 0.010819 0.001868
13.05096 13.32258 7.85045 0.003336 0.007936 0.002111
13.10563 13.04170 4.52117 0.008834 0.005774 -0.007274
6.68707 10.93041 9.50823 0.000382 0.002261 0.003668
6.09510 10.54857 7.17266 -0.000620 0.001647 -0.001778
4.80343 6.92257 10.30986 0.000885 0.006357 -0.000190
5.88089 8.84324 11.41551 0.001660 0.003371 -0.003644
8.11564 6.60906 8.22365 0.001950 -0.002397 -0.002955
5.74457 5.97459 8.15502 -0.003892 -0.001539 -0.001912
7.56859 7.77039 5.72709 0.004045 0.005351 -0.006015
5.92039 7.50407 5.63633 0.004119 0.004733 -0.001909
3.75889 10.27575 10.43652 -0.000226 0.007611 -0.002504
3.08420 9.20373 9.33347 0.006530 0.007614 0.011993
17.08791 7.28351 3.95635 0.001132 0.001716 0.003031
18.73008 6.75108 4.35189 0.001152 0.000006 0.000238
18.33943 5.39518 7.15814 0.004020 0.011717 0.005489
15.17826 8.15049 6.28122 0.003621 -0.003302 -0.009416
15.71264 7.92244 7.96198 -0.000224 -0.003787 0.006953
15.24580 6.51399 6.98528 0.001249 -0.011438 0.002146
15.08553 3.59184 3.95315 0.005232 -0.004163 0.002140
15.08700 5.13718 3.07227 -0.007029 -0.000444 -0.002200
14.75248 5.11175 4.81404 -0.000159 -0.001928 0.004860
17.73148 3.12736 5.75697 0.004416 0.009881 -0.003531
17.68693 4.04639 2.29677 0.004762 0.002074 0.008891
20.17909 9.14132 8.11565 -0.001340 0.000155 -0.007384
20.46948 9.70888 5.75554 0.002555 -0.002955 -0.006078
18.42160 13.13284 9.06590 0.006679 -0.007745 -0.014442
18.75635 10.83184 9.89138 -0.000071 -0.006184 -0.009165
16.84234 12.39569 6.24035 -0.002693 0.005527 0.004958
18.84533 13.78833 6.39617 -0.002828 -0.008307 -0.001323
18.17712 11.25711 4.03072 -0.017935 -0.006342 -0.010258
19.61618 12.09666 4.11725 0.055667 0.002868 -0.014688
21.47212 11.54311 9.77907 -0.027634 0.024363 -0.008332
21.33922 13.06864 9.10369 -0.031159 -0.043226 0.031438
-----------------------------------------------------------------------------------
total drift: 0.000898 0.020090 -0.007424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5398378955 eV
energy without entropy= -383.5807718530 energy(sigma->0) = -383.55348255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
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 4.200
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 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.164
40 0.155 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 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.165
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 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 306.859
User time (sec): 302.619
System time (sec): 4.239
Elapsed time (sec): 307.042
Maximum memory used (kb): 2885796.
Average memory used (kb): N/A
Minor page faults: 245720
Major page faults: 0
Voluntary context switches: 4609