iterations/neb0_image01_iter46_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:48:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.256 0.491 0.263- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.348 0.542 0.340- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.656 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.649 0.421 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.579 0.364 0.580- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.99 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.66
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.98 8 1.66
21 0.616 0.581 0.350- 54 0.97 12 1.66
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.477- 62 0.96 13 1.67
25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.01 49 1.03 11 1.73
27 0.460 0.556 0.348- 51 1.00 50 1.04 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 70 1.01 69 1.03 16 1.72
30 0.618 0.257 0.347- 71 1.01 72 1.03 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.243 0.546 0.134- 17 0.99
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.98
42 0.365 0.562 0.250- 9 1.48
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.459 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.01
49 0.349 0.493 0.593- 26 1.03
50 0.482 0.571 0.301- 27 1.04
51 0.466 0.579 0.407- 27 1.00
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.97
55 0.560 0.569 0.581- 5 1.10
56 0.539 0.542 0.478- 5 1.10
57 0.546 0.628 0.498- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.96
63 0.660 0.415 0.360- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.03
70 0.641 0.355 0.681- 29 1.01
71 0.642 0.267 0.303- 30 1.01
72 0.627 0.218 0.388- 30 1.03
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)
0.202802190 0.529286420 0.305113720
0.254234120 0.398308880 0.257188850
0.124129720 0.458137650 0.206997440
0.657735560 0.637469780 0.507043380
0.560947970 0.578749140 0.509044290
0.607609150 0.774214370 0.506287460
0.256432190 0.491469360 0.263123010
0.155953900 0.537561670 0.224502390
0.348116080 0.541502640 0.339664890
0.437456900 0.476738640 0.341089010
0.362430200 0.424123160 0.464503850
0.618299110 0.573104690 0.460095600
0.655522800 0.723925470 0.461661020
0.648746530 0.420526690 0.456470940
0.583429060 0.319438460 0.385406050
0.578519300 0.364114760 0.579993360
0.268763680 0.523612990 0.164621220
0.296884150 0.511581580 0.333539090
0.180062350 0.562858670 0.129858440
0.121060080 0.598427920 0.253134550
0.616154560 0.581032250 0.350091960
0.638754980 0.498604950 0.484572950
0.652816500 0.712139710 0.351096840
0.702568130 0.766554110 0.477317480
0.383027510 0.478865400 0.382168930
0.332705290 0.461486760 0.549499810
0.459596970 0.556283160 0.348369760
0.603167340 0.368533690 0.474002810
0.613404090 0.383102190 0.667599050
0.618214920 0.256775710 0.347119400
0.190883200 0.501062780 0.363558930
0.210634310 0.580264910 0.328693070
0.243484380 0.545511670 0.134431640
0.249024010 0.375190020 0.322932050
0.285969750 0.379268000 0.230469140
0.227434520 0.381787260 0.212253460
0.097665480 0.464748530 0.156874390
0.108385240 0.440804450 0.269207380
0.146189770 0.417828100 0.183422430
0.161517350 0.586953930 0.087231090
0.092079060 0.585467650 0.278321890
0.364655360 0.561844460 0.250440140
0.346545070 0.599967810 0.400795830
0.460948960 0.423594970 0.392827340
0.439121650 0.459473900 0.244319150
0.331129850 0.375211420 0.423293930
0.401964310 0.389811460 0.503136310
0.301285850 0.477679580 0.537868080
0.348633170 0.492777370 0.593374360
0.482469330 0.571422670 0.300632270
0.465560390 0.578653000 0.406688170
0.653915140 0.638836600 0.580235470
0.691846010 0.619223510 0.493882370
0.628240670 0.623033480 0.327753560
0.560497550 0.569445050 0.581257730
0.538919440 0.541584940 0.477585910
0.546226900 0.628409980 0.497512010
0.606797030 0.824781530 0.477351550
0.609989910 0.779674100 0.579329250
0.575312620 0.750187210 0.492073680
0.659716320 0.750022810 0.313260610
0.703016960 0.800362220 0.523046730
0.660159720 0.415456610 0.359592090
0.687919160 0.399663520 0.511251900
0.541639030 0.287845270 0.418004100
0.575355740 0.362113200 0.305391830
0.540742860 0.412548710 0.586751230
0.561892490 0.294191210 0.591371300
0.619908900 0.432403430 0.681174090
0.640592520 0.354720030 0.680608000
0.642397680 0.267210080 0.302637220
0.627464890 0.217734870 0.387789000
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)
0.20280219 0.52928642 0.30511372
0.25423412 0.39830888 0.25718885
0.12412972 0.45813765 0.20699744
0.65773556 0.63746978 0.50704338
0.56094797 0.57874914 0.50904429
0.60760915 0.77421437 0.50628746
0.25643219 0.49146936 0.26312301
0.15595390 0.53756167 0.22450239
0.34811608 0.54150264 0.33966489
0.43745690 0.47673864 0.34108901
0.36243020 0.42412316 0.46450385
0.61829911 0.57310469 0.46009560
0.65552280 0.72392547 0.46166102
0.64874653 0.42052669 0.45647094
0.58342906 0.31943846 0.38540605
0.57851930 0.36411476 0.57999336
0.26876368 0.52361299 0.16462122
0.29688415 0.51158158 0.33353909
0.18006235 0.56285867 0.12985844
0.12106008 0.59842792 0.25313455
0.61615456 0.58103225 0.35009196
0.63875498 0.49860495 0.48457295
0.65281650 0.71213971 0.35109684
0.70256813 0.76655411 0.47731748
0.38302751 0.47886540 0.38216893
0.33270529 0.46148676 0.54949981
0.45959697 0.55628316 0.34836976
0.60316734 0.36853369 0.47400281
0.61340409 0.38310219 0.66759905
0.61821492 0.25677571 0.34711940
0.19088320 0.50106278 0.36355893
0.21063431 0.58026491 0.32869307
0.24348438 0.54551167 0.13443164
0.24902401 0.37519002 0.32293205
0.28596975 0.37926800 0.23046914
0.22743452 0.38178726 0.21225346
0.09766548 0.46474853 0.15687439
0.10838524 0.44080445 0.26920738
0.14618977 0.41782810 0.18342243
0.16151735 0.58695393 0.08723109
0.09207906 0.58546765 0.27832189
0.36465536 0.56184446 0.25044014
0.34654507 0.59996781 0.40079583
0.46094896 0.42359497 0.39282734
0.43912165 0.45947390 0.24431915
0.33112985 0.37521142 0.42329393
0.40196431 0.38981146 0.50313631
0.30128585 0.47767958 0.53786808
0.34863317 0.49277737 0.59337436
0.48246933 0.57142267 0.30063227
0.46556039 0.57865300 0.40668817
0.65391514 0.63883660 0.58023547
0.69184601 0.61922351 0.49388237
0.62824067 0.62303348 0.32775356
0.56049755 0.56944505 0.58125773
0.53891944 0.54158494 0.47758591
0.54622690 0.62840998 0.49751201
0.60679703 0.82478153 0.47735155
0.60998991 0.77967410 0.57932925
0.57531262 0.75018721 0.49207368
0.65971632 0.75002281 0.31326061
0.70301696 0.80036222 0.52304673
0.66015972 0.41545661 0.35959209
0.68791916 0.39966352 0.51125190
0.54163903 0.28784527 0.41800410
0.57535574 0.36211320 0.30539183
0.54074286 0.41254871 0.58675123
0.56189249 0.29419121 0.59137130
0.61990890 0.43240343 0.68117409
0.64059252 0.35472003 0.68060800
0.64239768 0.26721008 0.30263722
0.62746489 0.21773487 0.38778900
position of ions in cartesian coordinates (Angst):
6.08406570 10.58572840 4.57670580
7.62702360 7.96617760 3.85783275
3.72389160 9.16275300 3.10496160
19.73206680 12.74939560 7.60565070
16.82843910 11.57498280 7.63566435
18.22827450 15.48428740 7.59431190
7.69296570 9.82938720 3.94684515
4.67861700 10.75123340 3.36753585
10.44348240 10.83005280 5.09497335
13.12370700 9.53477280 5.11633515
10.87290600 8.48246320 6.96755775
18.54897330 11.46209380 6.90143400
19.66568400 14.47850940 6.92491530
19.46239590 8.41053380 6.84706410
17.50287180 6.38876920 5.78109075
17.35557900 7.28229520 8.69990040
8.06291040 10.47225980 2.46931830
8.90652450 10.23163160 5.00308635
5.40187050 11.25717340 1.94787660
3.63180240 11.96855840 3.79701825
18.48463680 11.62064500 5.25137940
19.16264940 9.97209900 7.26859425
19.58449500 14.24279420 5.26645260
21.07704390 15.33108220 7.15976220
11.49082530 9.57730800 5.73253395
9.98115870 9.22973520 8.24249715
13.78790910 11.12566320 5.22554640
18.09502020 7.37067380 7.11004215
18.40212270 7.66204380 10.01398575
18.54644760 5.13551420 5.20679100
5.72649600 10.02125560 5.45338395
6.31902930 11.60529820 4.93039605
7.30453140 10.91023340 2.01647460
7.47072030 7.50380040 4.84398075
8.57909250 7.58536000 3.45703710
6.82303560 7.63574520 3.18380190
2.92996440 9.29497060 2.35311585
3.25155720 8.81608900 4.03811070
4.38569310 8.35656200 2.75133645
4.84552050 11.73907860 1.30846635
2.76237180 11.70935300 4.17482835
10.93966080 11.23688920 3.75660210
10.39635210 11.99935620 6.01193745
13.82846880 8.47189940 5.89241010
13.17364950 9.18947800 3.66478725
9.93389550 7.50422840 6.34940895
12.05892930 7.79622920 7.54704465
9.03857550 9.55359160 8.06802120
10.45899510 9.85554740 8.90061540
14.47407990 11.42845340 4.50948405
13.96681170 11.57306000 6.10032255
19.61745420 12.77673200 8.70353205
20.75538030 12.38447020 7.40823555
18.84722010 12.46066960 4.91630340
16.81492650 11.38890100 8.71886595
16.16758320 10.83169880 7.16378865
16.38680700 12.56819960 7.46268015
18.20391090 16.49563060 7.16027325
18.29969730 15.59348200 8.68993875
17.25937860 15.00374420 7.38110520
19.79148960 15.00045620 4.69890915
21.09050880 16.00724440 7.84570095
19.80479160 8.30913220 5.39388135
20.63757480 7.99327040 7.66877850
16.24917090 5.75690540 6.27006150
17.26067220 7.24226400 4.58087745
16.22228580 8.25097420 8.80126845
16.85677470 5.88382420 8.87056950
18.59726700 8.64806860 10.21761135
19.21777560 7.09440060 10.20912000
19.27193040 5.34420160 4.53955830
18.82394670 4.35469740 5.81683500
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446529E+04 (-0.4418430E+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 = 13780.42235809
-Hartree energ DENC = -19300.57118383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63419002
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02204843
eigenvalues EBANDS = -1102.82868769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.52867720 eV
energy without entropy = 1446.50662877 energy(sigma->0) = 1446.52132772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1218924E+04 (-0.1141892E+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 = 13780.42235809
-Hartree energ DENC = -19300.57118383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63419002
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01575955
eigenvalues EBANDS = -2321.74634574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.60473027 eV
energy without entropy = 227.58897072 energy(sigma->0) = 227.59947709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903234E+03 (-0.5869000E+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 = 13780.42235809
-Hartree energ DENC = -19300.57118383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63419002
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02610818
eigenvalues EBANDS = -2912.08011316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.71868852 eV
energy without entropy = -362.74479670 energy(sigma->0) = -362.72739125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7068597E+02 (-0.7041607E+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 = 13780.42235809
-Hartree energ DENC = -19300.57118383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63419002
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03892268
eigenvalues EBANDS = -2982.77890017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40466103 eV
energy without entropy = -433.44358371 energy(sigma->0) = -433.41763525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589117E+01 (-0.1586757E+01)
number of electron 184.0000075 magnetization
augmentation part 8.2807792 magnetization
Broyden mixing:
rms(total) = 0.42569E+01 rms(broyden)= 0.42545E+01
rms(prec ) = 0.44172E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -19300.57118383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63419002
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922025
eigenvalues EBANDS = -2984.36831509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99377838 eV
energy without entropy = -435.03299863 energy(sigma->0) = -435.00685180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594094E+02 (-0.1479387E+02)
number of electron 184.0000061 magnetization
augmentation part 6.3871097 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.21159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -19729.20781332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93558079
PAW double counting = 10113.40781503 -9967.90717763
entropy T*S EENTRO = 0.04492802
eigenvalues EBANDS = -2529.99023240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05283582 eV
energy without entropy = -389.09776384 energy(sigma->0) = -389.06781183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474269E+01 (-0.1317666E+01)
number of electron 184.0000058 magnetization
augmentation part 6.0950371 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -19871.56465571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.14130352
PAW double counting = 14993.48192937 -14848.69785356
entropy T*S EENTRO = 0.03174476
eigenvalues EBANDS = -2391.63509846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57856640 eV
energy without entropy = -385.61031116 energy(sigma->0) = -385.58914799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468378E+01 (-0.2164882E+00)
number of electron 184.0000059 magnetization
augmentation part 6.1916559 magnetization
Broyden mixing:
rms(total) = 0.42922E+00 rms(broyden)= 0.42915E+00
rms(prec ) = 0.44855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.2794 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -19944.72310422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.13548566
PAW double counting = 17205.57038089 -17060.99462517
entropy T*S EENTRO = 0.03601024
eigenvalues EBANDS = -2320.79839953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11018843 eV
energy without entropy = -384.14619868 energy(sigma->0) = -384.12219185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5523965E+00 (-0.1349505E+00)
number of electron 184.0000059 magnetization
augmentation part 6.1637533 magnetization
Broyden mixing:
rms(total) = 0.12539E+00 rms(broyden)= 0.12525E+00
rms(prec ) = 0.14463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.2936 1.0949 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20027.68351902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34463035
PAW double counting = 18884.30037983 -18740.03101261
entropy T*S EENTRO = 0.02400301
eigenvalues EBANDS = -2241.17633717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55779193 eV
energy without entropy = -383.58179494 energy(sigma->0) = -383.56579293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6431859E-01 (-0.2898852E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1548133 magnetization
Broyden mixing:
rms(total) = 0.10525E+00 rms(broyden)= 0.10505E+00
rms(prec ) = 0.12184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.3092 1.1046 1.0056 0.7535 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20044.83909220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.78512103
PAW double counting = 18941.71613609 -18797.41539911
entropy T*S EENTRO = 0.03956680
eigenvalues EBANDS = -2224.44386963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49347333 eV
energy without entropy = -383.53304013 energy(sigma->0) = -383.50666227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2102388E-01 (-0.2500126E-01)
number of electron 184.0000058 magnetization
augmentation part 6.1504079 magnetization
Broyden mixing:
rms(total) = 0.97542E-01 rms(broyden)= 0.97325E-01
rms(prec ) = 0.11526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
2.2481 1.1078 1.1078 1.3129 0.9229 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20052.84441134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96572497
PAW double counting = 18961.50929997 -18817.18609705
entropy T*S EENTRO = 0.04254546
eigenvalues EBANDS = -2216.62357515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47244945 eV
energy without entropy = -383.51499492 energy(sigma->0) = -383.48663127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1254794E-01 (-0.3177705E-01)
number of electron 184.0000058 magnetization
augmentation part 6.1541581 magnetization
Broyden mixing:
rms(total) = 0.90894E-01 rms(broyden)= 0.90643E-01
rms(prec ) = 0.10415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.0880 1.8479 1.0651 1.0651 0.7290 0.7290 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20067.44875133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18551344
PAW double counting = 18944.31504010 -18799.93305027
entropy T*S EENTRO = 0.03954588
eigenvalues EBANDS = -2202.28226302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45990151 eV
energy without entropy = -383.49944739 energy(sigma->0) = -383.47308347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2299690E-01 (-0.1310070E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1505747 magnetization
Broyden mixing:
rms(total) = 0.63336E-01 rms(broyden)= 0.63103E-01
rms(prec ) = 0.75884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.2148 2.2148 1.0883 1.0883 0.7323 0.7323 0.4588 0.4588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20077.04012377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36388925
PAW double counting = 18936.96682408 -18792.56308693
entropy T*S EENTRO = 0.04528426
eigenvalues EBANDS = -2192.87375519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43690461 eV
energy without entropy = -383.48218887 energy(sigma->0) = -383.45199937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1211750E-01 (-0.3727612E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1483071 magnetization
Broyden mixing:
rms(total) = 0.44931E-01 rms(broyden)= 0.44878E-01
rms(prec ) = 0.55242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.6247 2.6247 1.0901 1.0901 0.9014 0.9014 0.7849 0.4520 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20090.88540392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59755434
PAW double counting = 18929.30060709 -18784.86544373
entropy T*S EENTRO = 0.04406109
eigenvalues EBANDS = -2179.28022567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42478711 eV
energy without entropy = -383.46884821 energy(sigma->0) = -383.43947414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2800915E-02 (-0.2236794E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1452773 magnetization
Broyden mixing:
rms(total) = 0.30381E-01 rms(broyden)= 0.30184E-01
rms(prec ) = 0.36990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.8274 2.6351 1.1264 1.1264 1.0115 0.8634 0.8634 0.5145 0.5145 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20107.52569679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83999179
PAW double counting = 18909.65885201 -18765.19246345
entropy T*S EENTRO = 0.04392516
eigenvalues EBANDS = -2162.91065861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42198620 eV
energy without entropy = -383.46591135 energy(sigma->0) = -383.43662792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3715568E-02 (-0.6405213E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1452300 magnetization
Broyden mixing:
rms(total) = 0.20814E-01 rms(broyden)= 0.20773E-01
rms(prec ) = 0.26556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
3.2679 2.5265 1.1112 1.1112 1.0426 0.9062 0.9062 0.6768 0.6768 0.4684
0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20112.77690202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89632042
PAW double counting = 18901.08231292 -18756.61078263
entropy T*S EENTRO = 0.04506492
eigenvalues EBANDS = -2157.72577905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42570177 eV
energy without entropy = -383.47076668 energy(sigma->0) = -383.44072340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6549541E-02 (-0.3077951E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1439330 magnetization
Broyden mixing:
rms(total) = 0.14514E-01 rms(broyden)= 0.14486E-01
rms(prec ) = 0.19054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.5945 2.4909 1.2395 1.1951 1.1951 0.9973 0.9973 0.7870 0.7870 0.5318
0.5318 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20119.80444430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96034438
PAW double counting = 18887.07776712 -18742.59931146
entropy T*S EENTRO = 0.04676097
eigenvalues EBANDS = -2150.77743171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43225131 eV
energy without entropy = -383.47901228 energy(sigma->0) = -383.44783830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9227291E-02 (-0.2779377E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1435726 magnetization
Broyden mixing:
rms(total) = 0.11189E-01 rms(broyden)= 0.11163E-01
rms(prec ) = 0.14588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
3.6635 2.4941 1.2572 1.2572 1.2004 1.0130 1.0130 0.7318 0.7318 0.6434
0.3773 0.5396 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20126.09995047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00224051
PAW double counting = 18878.45932548 -18733.97951819
entropy T*S EENTRO = 0.04974727
eigenvalues EBANDS = -2144.53738688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44147860 eV
energy without entropy = -383.49122586 energy(sigma->0) = -383.45806102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5956633E-02 (-0.2289139E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1436557 magnetization
Broyden mixing:
rms(total) = 0.10534E-01 rms(broyden)= 0.10521E-01
rms(prec ) = 0.13432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
3.6623 2.5121 1.0763 1.0763 1.2895 1.2109 1.2109 0.8552 0.8552 0.7894
0.7894 0.5404 0.5404 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20128.88783664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00909506
PAW double counting = 18876.58969877 -18732.10971132
entropy T*S EENTRO = 0.05140893
eigenvalues EBANDS = -2141.76415372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44743523 eV
energy without entropy = -383.49884416 energy(sigma->0) = -383.46457154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4870319E-02 (-0.2643410E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1432848 magnetization
Broyden mixing:
rms(total) = 0.13556E-01 rms(broyden)= 0.13528E-01
rms(prec ) = 0.15333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
4.1559 2.4841 2.0156 1.3126 0.8569 0.8569 1.0256 1.0256 0.9532 0.9532
0.8016 0.8016 0.5334 0.5334 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20130.45011496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00905362
PAW double counting = 18877.85546871 -18733.37597696
entropy T*S EENTRO = 0.05020131
eigenvalues EBANDS = -2140.20500096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45230555 eV
energy without entropy = -383.50250686 energy(sigma->0) = -383.46903932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3064887E-02 (-0.9423381E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1436703 magnetization
Broyden mixing:
rms(total) = 0.88448E-02 rms(broyden)= 0.88230E-02
rms(prec ) = 0.10108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
4.5925 2.5765 2.0933 1.0880 1.0880 1.1695 1.0881 1.0881 0.8187 0.8187
0.7761 0.7761 0.7277 0.3773 0.5467 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20133.05968727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02355593
PAW double counting = 18875.91134550 -18731.43008608
entropy T*S EENTRO = 0.05067652
eigenvalues EBANDS = -2137.61523872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45537044 eV
energy without entropy = -383.50604695 energy(sigma->0) = -383.47226261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2345316E-02 (-0.4954430E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1436029 magnetization
Broyden mixing:
rms(total) = 0.81445E-02 rms(broyden)= 0.81410E-02
rms(prec ) = 0.94805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
5.4885 2.6229 2.4920 1.4833 1.4833 1.1875 0.7521 0.7521 1.0005 1.0005
0.8957 0.8957 0.8058 0.8058 0.5352 0.5352 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20134.35989749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02962257
PAW double counting = 18873.98332671 -18729.50120217
entropy T*S EENTRO = 0.05090128
eigenvalues EBANDS = -2136.32453034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45771575 eV
energy without entropy = -383.50861703 energy(sigma->0) = -383.47468284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6348702E-02 (-0.8275613E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1431596 magnetization
Broyden mixing:
rms(total) = 0.97367E-02 rms(broyden)= 0.97018E-02
rms(prec ) = 0.10828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
6.0207 2.8097 2.3642 1.3420 1.3420 1.1408 1.1408 1.1564 0.9920 0.9920
0.7040 0.7040 0.8360 0.8360 0.8598 0.3773 0.5362 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20136.08091099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02990399
PAW double counting = 18879.48512111 -18735.00309309
entropy T*S EENTRO = 0.04967550
eigenvalues EBANDS = -2134.60882466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46406445 eV
energy without entropy = -383.51373995 energy(sigma->0) = -383.48062295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2029658E-02 (-0.2378258E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1432001 magnetization
Broyden mixing:
rms(total) = 0.38388E-02 rms(broyden)= 0.38264E-02
rms(prec ) = 0.43862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
6.5253 3.0484 2.3414 1.6348 1.4357 1.4357 1.0786 1.0786 1.0283 1.0283
0.7132 0.7132 0.8066 0.8066 0.7596 0.7596 0.3773 0.5351 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20136.73067242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03064259
PAW double counting = 18879.19253779 -18734.70971310
entropy T*S EENTRO = 0.05024165
eigenvalues EBANDS = -2133.96319431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46609411 eV
energy without entropy = -383.51633576 energy(sigma->0) = -383.48284133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2865775E-02 (-0.2714915E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1431701 magnetization
Broyden mixing:
rms(total) = 0.40045E-02 rms(broyden)= 0.39918E-02
rms(prec ) = 0.44653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
6.8550 3.1539 2.3807 1.5623 1.5623 1.5687 1.0972 1.0972 1.0739 1.0739
0.7209 0.7209 0.8214 0.8214 0.7898 0.7898 0.8417 0.3773 0.5358 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.24791331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02780660
PAW double counting = 18880.35774317 -18735.87450166
entropy T*S EENTRO = 0.05054266
eigenvalues EBANDS = -2133.44670103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46895989 eV
energy without entropy = -383.51950254 energy(sigma->0) = -383.48580744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1495182E-02 (-0.1063931E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1432867 magnetization
Broyden mixing:
rms(total) = 0.24564E-02 rms(broyden)= 0.24480E-02
rms(prec ) = 0.28471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
7.0539 3.2656 2.2061 1.5636 1.5636 1.6360 1.1721 1.1721 1.2163 1.2163
0.8484 0.8484 0.7037 0.7037 0.9199 0.7693 0.7693 0.7671 0.3773 0.5356
0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.44108345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02505616
PAW double counting = 18881.08885672 -18736.60513263
entropy T*S EENTRO = 0.05039093
eigenvalues EBANDS = -2133.25260648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47045507 eV
energy without entropy = -383.52084600 energy(sigma->0) = -383.48725205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1286252E-02 (-0.6842045E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1433902 magnetization
Broyden mixing:
rms(total) = 0.30025E-02 rms(broyden)= 0.29995E-02
rms(prec ) = 0.33271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.6324 3.8345 2.4647 2.4647 1.4347 1.4347 1.1324 1.1324 1.2527 1.2092
0.7074 0.7074 0.8262 0.8262 0.8016 0.8016 0.9055 0.9055 0.8223 0.3773
0.5355 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.54125238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02155549
PAW double counting = 18881.29821463 -18736.81418662
entropy T*S EENTRO = 0.05035314
eigenvalues EBANDS = -2133.15048926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47174132 eV
energy without entropy = -383.52209446 energy(sigma->0) = -383.48852570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8090298E-03 (-0.3221624E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1432471 magnetization
Broyden mixing:
rms(total) = 0.14272E-02 rms(broyden)= 0.14243E-02
rms(prec ) = 0.15771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
7.9652 4.1412 2.4610 2.4610 1.5087 1.5087 1.3188 1.3188 1.1132 1.1132
0.7091 0.7091 0.8408 0.8408 1.0469 0.8149 0.8149 0.8662 0.8662 0.7616
0.3773 0.5355 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.65370500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02074766
PAW double counting = 18882.15955662 -18737.67573020
entropy T*S EENTRO = 0.05030222
eigenvalues EBANDS = -2133.03778534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47255035 eV
energy without entropy = -383.52285257 energy(sigma->0) = -383.48931776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3015392E-03 (-0.1708246E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1431480 magnetization
Broyden mixing:
rms(total) = 0.55887E-03 rms(broyden)= 0.54957E-03
rms(prec ) = 0.65650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
8.0414 4.5347 2.5277 2.5277 1.4815 1.4815 1.6094 1.1651 1.1651 1.1399
1.1399 0.9494 0.9494 0.7095 0.7095 0.8254 0.8254 0.7963 0.7963 0.7938
0.7938 0.3773 0.5355 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.69279965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02012896
PAW double counting = 18882.07398772 -18737.59027680
entropy T*S EENTRO = 0.05020314
eigenvalues EBANDS = -2132.99815894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47285189 eV
energy without entropy = -383.52305503 energy(sigma->0) = -383.48958627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2371571E-03 (-0.8257702E-06)
number of electron 184.0000058 magnetization
augmentation part 6.1431681 magnetization
Broyden mixing:
rms(total) = 0.54223E-03 rms(broyden)= 0.54200E-03
rms(prec ) = 0.61306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
8.2909 5.0039 2.5693 2.5693 1.7142 1.7142 1.5004 1.5004 1.0675 1.0675
1.1292 1.1292 0.7095 0.7095 0.8283 0.8283 0.8080 0.8080 0.9349 0.9349
0.9149 0.7870 0.3773 0.5355 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.69581178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01948333
PAW double counting = 18881.90865284 -18737.42497242
entropy T*S EENTRO = 0.05024414
eigenvalues EBANDS = -2132.99474885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47308905 eV
energy without entropy = -383.52333318 energy(sigma->0) = -383.48983709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1810741E-03 (-0.6503971E-06)
number of electron 184.0000058 magnetization
augmentation part 6.1431696 magnetization
Broyden mixing:
rms(total) = 0.29708E-03 rms(broyden)= 0.29543E-03
rms(prec ) = 0.34211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
8.3305 5.7161 2.9803 2.6071 2.2652 1.5043 1.5043 1.4211 1.2708 1.1242
1.1242 0.7096 0.7096 0.8244 0.8244 1.0011 1.0011 0.8078 0.8078 0.9558
0.9156 0.9156 0.3773 0.5355 0.5355 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.71659381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01915805
PAW double counting = 18881.71231435 -18737.22870463
entropy T*S EENTRO = 0.05021854
eigenvalues EBANDS = -2132.97372631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47327012 eV
energy without entropy = -383.52348866 energy(sigma->0) = -383.49000964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1019336E-03 (-0.4677775E-06)
number of electron 184.0000058 magnetization
augmentation part 6.1431615 magnetization
Broyden mixing:
rms(total) = 0.34469E-03 rms(broyden)= 0.34408E-03
rms(prec ) = 0.37356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
8.5024 5.9092 3.1520 2.5427 2.1780 1.4865 1.4865 1.6257 1.1799 1.1799
1.2424 1.0831 1.0831 0.7094 0.7094 0.8294 0.8294 1.0699 0.8117 0.8117
0.9093 0.9093 0.3773 0.5355 0.5355 0.7489 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.73688105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01934151
PAW double counting = 18881.47189494 -18736.98835842
entropy T*S EENTRO = 0.05023629
eigenvalues EBANDS = -2132.95366900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47337206 eV
energy without entropy = -383.52360835 energy(sigma->0) = -383.49011749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2564401E-04 (-0.1376609E-06)
number of electron 184.0000058 magnetization
augmentation part 6.1431513 magnetization
Broyden mixing:
rms(total) = 0.24974E-03 rms(broyden)= 0.24958E-03
rms(prec ) = 0.27007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
8.5436 5.9964 3.1394 2.5899 2.1183 2.1183 1.5305 1.5305 1.2133 1.2133
1.1384 1.1384 1.0628 1.0628 0.7095 0.7095 0.8294 0.8294 0.8083 0.8083
0.9038 0.9038 0.3773 0.5355 0.5355 0.7766 0.7390 0.7390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.74831874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01947958
PAW double counting = 18881.51981304 -18737.03628147
entropy T*S EENTRO = 0.05023352
eigenvalues EBANDS = -2132.94238731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47339770 eV
energy without entropy = -383.52363122 energy(sigma->0) = -383.49014221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1560529E-04 (-0.7302541E-07)
number of electron 184.0000058 magnetization
augmentation part 6.1431417 magnetization
Broyden mixing:
rms(total) = 0.30513E-03 rms(broyden)= 0.30482E-03
rms(prec ) = 0.33582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
8.6753 6.1492 3.4372 2.5636 2.2232 2.2232 1.5211 1.5211 1.3179 1.3179
1.0577 1.0577 0.7094 0.7094 0.8303 0.8303 1.0491 1.0491 1.0538 1.0538
0.8090 0.8090 0.9132 0.9132 0.3773 0.5355 0.5355 0.7457 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.75448824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01948319
PAW double counting = 18881.56088757 -18737.07734493
entropy T*S EENTRO = 0.05021472
eigenvalues EBANDS = -2132.93622930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47341330 eV
energy without entropy = -383.52362803 energy(sigma->0) = -383.49015155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1625988E-04 (-0.5338678E-07)
number of electron 184.0000058 magnetization
augmentation part 6.1431429 magnetization
Broyden mixing:
rms(total) = 0.14845E-03 rms(broyden)= 0.14803E-03
rms(prec ) = 0.16574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
8.7168 6.4823 3.7845 2.5403 2.5403 1.7602 1.7602 1.4909 1.4909 1.2655
1.2655 0.7094 0.7094 1.0625 1.0625 0.8301 0.8301 1.2167 0.3773 0.5355
0.5355 0.8081 0.8081 0.8445 0.8445 0.9881 0.9881 0.9838 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.76158923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01953301
PAW double counting = 18881.46008747 -18736.97652629
entropy T*S EENTRO = 0.05023231
eigenvalues EBANDS = -2132.92923053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47342956 eV
energy without entropy = -383.52366187 energy(sigma->0) = -383.49017367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9121095E-05 (-0.5513356E-07)
number of electron 184.0000058 magnetization
augmentation part 6.1431429 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.42235809
-Hartree energ DENC = -20137.76382889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01949445
PAW double counting = 18881.41392386 -18736.93034615
entropy T*S EENTRO = 0.05024912
eigenvalues EBANDS = -2132.92699476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47343869 eV
energy without entropy = -383.52368780 energy(sigma->0) = -383.49018839
--------------------------------------------------------------------------------------------------------
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 -57.5804 2 -57.4273 3 -57.9707 4 -57.6569 5 -57.5934
6 -58.0286 7 -93.0754 8 -93.5072 9 -93.0540 10 -92.7919
11 -92.7805 12 -93.2168 13 -93.5772 14 -93.1437 15 -92.8319
16 -92.7878 17 -79.3837 18 -79.6931 19 -80.4540 20 -80.2677
21 -79.4990 22 -79.8055 23 -80.4823 24 -80.2966 25 -71.9646
26 -72.2397 27 -72.2684 28 -71.9491 29 -72.1547 30 -72.3378
31 -41.7121 32 -41.6139 33 -43.3715 34 -41.2247 35 -41.1795
36 -41.2888 37 -41.7695 38 -41.8002 39 -41.7313 40 -44.7228
41 -44.5571 42 -39.8069 43 -39.7679 44 -39.7160 45 -39.7929
46 -39.7234 47 -39.8334 48 -42.9913 49 -42.8628 50 -42.7483
51 -43.1866 52 -41.7640 53 -41.6878 54 -43.6084 55 -41.3950
56 -41.3211 57 -41.4631 58 -41.8076 59 -41.8391 60 -41.7727
61 -44.8187 62 -44.8083 63 -39.8980 64 -39.8409 65 -39.8867
66 -39.7988 67 -39.7296 68 -39.7759 69 -42.8209 70 -42.9587
71 -43.1420 72 -42.9424
E-fermi : -5.1918 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0681 2.00000
2 -25.0058 2.00000
3 -24.5258 2.00000
4 -24.4308 2.00000
5 -24.1497 2.00000
6 -24.0332 2.00000
7 -23.6445 2.00000
8 -23.5066 2.00000
9 -20.5111 2.00000
10 -20.5073 2.00000
11 -20.3270 2.00000
12 -20.3225 2.00000
13 -19.5599 2.00000
14 -19.5068 2.00000
15 -17.2851 2.00000
16 -17.2271 2.00000
17 -16.7971 2.00000
18 -16.7046 2.00000
19 -16.4081 2.00000
20 -16.2825 2.00000
21 -13.7198 2.00000
22 -13.5805 2.00000
23 -13.3747 2.00000
24 -13.2263 2.00000
25 -12.8029 2.00000
26 -12.7527 2.00000
27 -12.5590 2.00000
28 -12.5071 2.00000
29 -12.2821 2.00000
30 -12.1536 2.00000
31 -11.7071 2.00000
32 -11.6549 2.00000
33 -11.4437 2.00000
34 -11.3512 2.00000
35 -11.2868 2.00000
36 -11.2844 2.00000
37 -10.5564 2.00000
38 -10.5179 2.00000
39 -10.2489 2.00000
40 -10.1859 2.00000
41 -9.9956 2.00000
42 -9.9383 2.00000
43 -9.8308 2.00000
44 -9.7901 2.00000
45 -9.6507 2.00000
46 -9.6198 2.00000
47 -9.5645 2.00000
48 -9.4857 2.00000
49 -9.4599 2.00000
50 -9.3827 2.00000
51 -9.2636 2.00000
52 -9.1679 2.00000
53 -9.1571 2.00000
54 -9.0946 2.00000
55 -9.0792 2.00000
56 -8.9584 2.00000
57 -8.7872 2.00000
58 -8.7386 2.00000
59 -8.6379 2.00000
60 -8.6258 2.00000
61 -8.4869 2.00000
62 -8.4577 2.00000
63 -8.2292 2.00000
64 -8.1889 2.00000
65 -8.0856 2.00000
66 -8.0766 2.00000
67 -7.9276 2.00000
68 -7.9219 2.00000
69 -7.8236 2.00000
70 -7.8228 2.00000
71 -7.5459 2.00000
72 -7.4661 2.00000
73 -7.4435 2.00000
74 -7.3575 2.00000
75 -7.1816 2.00000
76 -7.0989 2.00000
77 -7.0831 2.00000
78 -7.0382 2.00000
79 -6.8771 2.00000
80 -6.8552 2.00000
81 -6.7690 2.00000
82 -6.7348 2.00000
83 -6.6980 2.00000
84 -6.5716 2.00000
85 -6.1014 2.00000
86 -6.0507 2.00000
87 -5.9561 2.00000
88 -5.8997 2.00001
89 -5.4061 2.06207
90 -5.3974 2.05556
91 -5.3516 1.97939
92 -5.3272 1.90297
93 -0.8272 -0.00000
94 -0.7946 -0.00000
95 -0.3706 -0.00000
96 -0.3464 -0.00000
97 -0.2105 -0.00000
98 -0.1059 -0.00000
99 -0.0813 -0.00000
100 -0.0504 -0.00000
101 0.1345 0.00000
102 0.2374 0.00000
103 0.2847 0.00000
104 0.3282 0.00000
105 0.3692 0.00000
106 0.4090 0.00000
107 0.5096 0.00000
108 0.5241 0.00000
109 0.5411 0.00000
110 0.5950 0.00000
111 0.6324 0.00000
112 0.6581 0.00000
113 0.6730 0.00000
114 0.6912 0.00000
115 0.7474 0.00000
116 0.7568 0.00000
117 0.8016 0.00000
118 0.8088 0.00000
119 0.8298 0.00000
120 0.8374 0.00000
121 0.9009 0.00000
122 0.9166 0.00000
123 0.9250 0.00000
124 1.0304 0.00000
125 1.0451 0.00000
126 1.0791 0.00000
127 1.0955 0.00000
128 1.1118 0.00000
129 1.1414 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.004
0.004 0.005 0.005 -0.002 8.434 -0.010 0.004 -18.640
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.102 0.202 -0.045 0.015 0.031 -0.007
-3.077 1.332 -0.077 -0.158 0.041 -0.008 -0.017 0.004
0.102 -0.077 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.202 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.045 0.041 -0.005 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5049.95268 3571.67421 5158.78291 601.23367 -443.33479 1352.55844
Hartree 7053.67033 5696.43988 7387.65211 502.17893 -373.90891 1313.90542
E(xc) -723.69565 -723.87650 -723.71680 0.27157 -0.30869 -0.11580
Local -14097.38919-11255.60579-14513.25062 -1096.28440 795.97209 -2668.73923
n-local -65.18443 -62.91435 -64.48235 0.15727 -0.17177 -1.58123
augment 11.05462 10.12545 10.05322 -0.30350 1.46349 -0.02034
Kinetic 2746.54831 2739.80585 2720.83393 -7.30370 20.79362 4.19598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2805902 -11.5885108 -11.3648598 -0.0501732 0.5050366 0.2032405
in kB -2.1861870 -2.0629832 -2.0231690 -0.0089318 0.0899065 0.0361808
external PRESSURE = -2.0907797 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.911E+02 -.320E+02 -.107E+03 -.898E+02 0.306E+02 0.103E+03 -.119E+01 0.136E+01 0.322E+01 0.125E-03 -.212E-04 0.706E-04
0.527E+02 0.183E+03 0.255E+02 -.523E+02 -.180E+03 -.252E+02 -.305E+00 -.295E+01 -.354E+00 0.194E-03 0.307E-04 0.637E-04
0.150E+03 0.112E+03 0.246E+02 -.148E+03 -.109E+03 -.243E+02 -.176E+01 -.258E+01 -.252E+00 0.101E-03 0.462E-04 0.255E-04
-.121E+03 -.286E+02 -.105E+03 0.119E+03 0.288E+02 0.102E+03 0.275E+01 -.187E+00 0.258E+01 -.652E-04 0.932E-04 -.986E-04
0.862E+02 -.522E+02 -.856E+02 -.833E+02 0.517E+02 0.843E+02 -.289E+01 0.580E+00 0.118E+01 -.329E-03 0.192E-03 -.223E-03
0.572E+02 -.146E+03 -.607E+02 -.550E+02 0.144E+03 0.593E+02 -.220E+01 0.169E+01 0.137E+01 -.849E-04 -.791E-04 0.312E-04
0.775E+02 0.537E+02 -.255E+01 -.798E+02 -.556E+02 0.103E+01 0.240E+01 0.193E+01 0.163E+01 0.197E-03 -.684E-05 0.924E-04
0.112E+03 0.232E+02 -.208E+02 -.112E+03 -.259E+02 0.225E+02 0.270E+00 0.260E+01 -.166E+01 0.391E-04 -.328E-04 0.840E-04
-.310E+02 -.160E+03 0.260E+02 0.326E+02 0.162E+03 -.272E+02 -.164E+01 -.272E+01 0.121E+01 0.600E-03 -.422E-03 0.255E-03
-.608E+02 0.935E+02 0.739E+02 0.622E+02 -.946E+02 -.746E+02 -.152E+01 0.116E+01 0.810E+00 -.519E-03 0.301E-03 0.186E-03
0.844E+01 0.161E+03 -.743E+02 -.872E+01 -.163E+03 0.755E+02 0.259E+00 0.229E+01 -.132E+01 0.168E-03 0.496E-03 -.405E-03
-.218E+02 -.479E+02 -.478E+02 0.203E+02 0.507E+02 0.482E+02 0.157E+01 -.284E+01 -.417E+00 -.196E-03 0.259E-03 -.317E-03
-.341E+02 -.864E+02 -.556E+02 0.321E+02 0.860E+02 0.582E+02 0.188E+01 0.495E+00 -.260E+01 -.728E-04 0.111E-04 -.436E-04
-.201E+03 0.101E+03 0.491E+02 0.203E+03 -.103E+03 -.507E+02 -.201E+01 0.219E+01 0.158E+01 0.139E-03 -.838E-04 -.742E-03
0.592E+02 0.949E+02 0.853E+02 -.611E+02 -.953E+02 -.871E+02 0.200E+01 0.433E+00 0.166E+01 0.922E-04 -.370E-03 -.383E-03
0.825E+02 0.108E+03 -.977E+02 -.838E+02 -.108E+03 0.996E+02 0.127E+01 0.208E+00 -.171E+01 -.111E-02 -.273E-03 -.164E-02
-.921E+02 -.595E+02 0.262E+03 0.127E+03 0.554E+02 -.273E+03 -.353E+02 0.428E+01 0.112E+02 0.216E-03 -.896E-04 0.179E-03
0.643E+02 -.535E+02 -.991E+02 -.710E+02 0.500E+02 0.116E+03 0.666E+01 0.354E+01 -.171E+02 0.656E-03 -.139E-03 0.164E-03
0.593E+02 -.110E+03 0.244E+03 -.259E+02 0.100E+03 -.244E+03 -.335E+02 0.969E+01 -.864E+00 0.840E-04 -.117E-03 0.888E-04
0.228E+03 -.230E+03 -.563E+02 -.212E+03 0.263E+03 0.497E+02 -.158E+02 -.334E+02 0.694E+01 0.182E-03 -.112E-03 0.102E-03
-.193E+02 0.268E+02 0.286E+03 0.429E+01 -.562E+02 -.304E+03 0.149E+02 0.292E+02 0.182E+02 -.259E-03 -.203E-05 -.132E-03
-.196E+03 0.443E+02 -.850E+02 0.202E+03 -.421E+02 0.998E+02 -.623E+01 -.210E+01 -.148E+02 -.307E-05 0.449E-03 -.870E-03
-.866E+02 -.110E+03 0.249E+03 0.783E+02 0.763E+02 -.255E+03 0.825E+01 0.338E+02 0.568E+01 -.103E-03 -.145E-03 -.465E-04
-.301E+03 -.174E+03 -.274E+02 0.327E+03 0.161E+03 0.271E+01 -.259E+02 0.126E+02 0.246E+02 -.111E-03 -.141E-03 -.475E-04
-.179E+02 0.457E+02 -.772E+01 0.179E+02 -.471E+02 0.831E+01 0.744E-02 0.140E+01 -.591E+00 0.193E-03 0.145E-03 0.116E-03
0.902E+02 0.415E+02 -.200E+03 -.887E+02 -.569E+02 0.204E+03 -.106E+01 0.155E+02 -.347E+01 0.172E-03 0.762E-04 -.406E-03
-.136E+02 -.119E+03 0.606E+02 0.438E+00 0.119E+03 -.661E+02 0.136E+02 0.559E-01 0.413E+01 -.692E-03 -.964E-04 -.765E-04
-.293E+02 0.122E+03 0.132E+01 0.283E+02 -.123E+03 -.112E+01 0.102E+01 0.455E+00 -.300E+00 -.177E-03 -.304E-03 -.145E-02
-.588E+02 0.763E+02 -.209E+03 0.451E+02 -.814E+02 0.215E+03 0.136E+02 0.560E+01 -.669E+01 0.523E-03 0.280E-03 -.946E-03
-.676E+02 0.179E+03 0.974E+02 0.539E+02 -.180E+03 -.102E+03 0.136E+02 0.533E+00 0.552E+01 -.103E-03 -.844E-04 -.173E-03
0.428E+02 0.273E+02 -.720E+02 -.445E+02 -.300E+02 0.763E+02 0.168E+01 0.267E+01 -.423E+01 0.208E-04 -.246E-05 0.362E-04
0.726E+01 -.740E+02 -.422E+02 -.612E+01 0.789E+02 0.439E+02 -.113E+01 -.487E+01 -.174E+01 0.304E-04 -.677E-06 0.282E-04
0.428E+02 -.490E+02 0.760E+02 -.485E+02 0.524E+02 -.797E+02 0.592E+01 -.354E+01 0.379E+01 0.226E-04 -.391E-05 -.678E-05
0.254E+02 0.630E+02 -.496E+02 -.261E+02 -.653E+02 0.544E+02 0.723E+00 0.231E+01 -.481E+01 0.471E-04 -.195E-05 0.431E-04
-.375E+02 0.599E+02 0.334E+02 0.422E+02 -.618E+02 -.353E+02 -.466E+01 0.189E+01 0.196E+01 0.764E-04 -.124E-05 0.113E-04
0.485E+02 0.578E+02 0.411E+02 -.523E+02 -.595E+02 -.444E+02 0.388E+01 0.166E+01 0.330E+01 0.166E-04 -.116E-04 -.167E-04
0.708E+02 0.139E+02 0.469E+02 -.747E+02 -.133E+02 -.506E+02 0.387E+01 -.588E+00 0.367E+01 0.195E-04 0.792E-05 -.102E-05
0.558E+02 0.401E+02 -.475E+02 -.581E+02 -.419E+02 0.520E+02 0.230E+01 0.175E+01 -.450E+01 0.196E-04 0.138E-04 0.158E-04
0.243E+01 0.680E+02 0.275E+02 0.752E+00 -.719E+02 -.292E+02 -.319E+01 0.397E+01 0.174E+01 0.213E-04 0.130E-04 0.139E-05
0.629E+02 -.616E+02 0.917E+02 -.673E+02 0.656E+02 -.970E+02 0.449E+01 -.409E+01 0.546E+01 -.164E-04 0.140E-04 -.435E-04
0.111E+03 0.687E+00 -.430E+02 -.118E+03 -.235E+01 0.458E+02 0.705E+01 0.184E+01 -.306E+01 0.141E-04 -.784E-05 0.261E-04
-.141E+02 -.347E+02 0.479E+02 0.151E+02 0.356E+02 -.509E+02 -.104E+01 -.890E+00 0.288E+01 0.624E-04 -.669E-04 0.994E-04
0.673E+01 -.624E+02 -.270E+02 -.684E+01 0.650E+02 0.290E+02 0.856E-01 -.246E+01 -.192E+01 0.698E-04 -.109E-03 -.934E-05
-.166E+02 0.414E+02 -.824E+01 0.182E+02 -.436E+02 0.986E+01 -.146E+01 0.219E+01 -.158E+01 -.148E-03 0.839E-04 -.523E-04
-.874E+01 0.224E+02 0.551E+02 0.884E+01 -.231E+02 -.581E+02 -.831E-01 0.738E+00 0.299E+01 -.596E-04 0.559E-04 0.123E-03
0.244E+02 0.595E+02 -.107E+01 -.263E+02 -.616E+02 -.212E+00 0.194E+01 0.204E+01 0.128E+01 0.740E-04 0.950E-04 -.968E-05
-.187E+02 0.435E+02 -.306E+02 0.212E+02 -.449E+02 0.319E+02 -.249E+01 0.147E+01 -.121E+01 -.537E-04 0.104E-03 -.115E-03
0.854E+02 -.189E+02 -.250E+02 -.925E+02 0.212E+02 0.238E+02 0.686E+01 -.226E+01 0.122E+01 0.124E-03 -.207E-04 -.259E-04
-.189E+02 -.438E+02 -.771E+02 0.219E+02 0.478E+02 0.815E+02 -.325E+01 -.418E+01 -.456E+01 -.291E-04 -.416E-04 -.129E-03
-.435E+02 -.380E+02 0.668E+02 0.474E+02 0.398E+02 -.710E+02 -.441E+01 -.201E+01 0.472E+01 -.202E-03 -.747E-04 0.131E-03
-.626E+01 -.551E+02 -.603E+02 0.770E+01 0.589E+02 0.677E+02 -.129E+01 -.349E+01 -.667E+01 -.123E-03 -.119E-03 -.189E-03
-.197E+02 -.100E+02 -.854E+02 0.192E+02 0.101E+02 0.907E+02 0.507E+00 -.823E-01 -.523E+01 -.201E-04 0.463E-04 -.182E-05
-.927E+02 0.159E+02 -.736E+01 0.976E+02 -.177E+02 0.647E+01 -.491E+01 0.177E+01 0.900E+00 -.157E-05 0.175E-04 -.307E-04
-.344E+02 -.630E+02 0.748E+02 0.375E+02 0.702E+02 -.779E+02 -.301E+01 -.702E+01 0.303E+01 -.506E-04 -.512E-04 0.136E-05
0.168E+02 -.388E+01 -.799E+02 -.169E+02 0.292E+01 0.852E+02 0.127E+00 0.935E+00 -.531E+01 -.880E-04 0.916E-04 -.551E-04
0.461E+02 0.256E+02 0.719E+01 -.493E+02 -.293E+02 -.952E+01 0.326E+01 0.366E+01 0.230E+01 -.113E-03 0.506E-04 -.765E-04
0.425E+02 -.631E+02 -.874E+01 -.447E+02 0.679E+02 0.789E+01 0.219E+01 -.479E+01 0.824E+00 -.687E-04 -.293E-05 -.317E-04
0.117E+02 -.813E+02 0.139E+02 -.119E+02 0.863E+02 -.160E+02 0.171E+00 -.495E+01 0.210E+01 -.180E-04 -.475E-04 0.173E-04
0.448E+01 -.348E+02 -.732E+02 -.419E+01 0.353E+02 0.784E+02 -.269E+00 -.549E+00 -.529E+01 -.232E-04 -.120E-04 0.205E-05
0.626E+02 -.138E+02 -.735E+00 -.672E+02 0.115E+02 -.301E+00 0.474E+01 0.229E+01 0.102E+01 -.956E-05 -.121E-04 0.716E-05
-.322E+02 -.893E+02 0.867E+02 0.340E+02 0.957E+02 -.918E+02 -.178E+01 -.639E+01 0.506E+01 -.193E-04 -.298E-04 -.126E-04
-.367E+02 -.889E+02 -.735E+02 0.370E+02 0.951E+02 0.797E+02 -.366E+00 -.601E+01 -.598E+01 -.178E-04 -.317E-04 -.305E-05
-.453E+02 0.149E+02 0.509E+02 0.460E+02 -.150E+02 -.538E+02 -.714E+00 0.158E+00 0.298E+01 0.622E-05 -.304E-04 -.461E-04
-.700E+02 0.257E+02 -.192E+02 0.724E+02 -.265E+02 0.208E+02 -.242E+01 0.855E+00 -.169E+01 0.115E-03 -.380E-05 -.183E-03
0.385E+02 0.421E+02 -.476E+00 -.412E+02 -.435E+02 0.149E+01 0.266E+01 0.134E+01 -.980E+00 0.382E-05 -.207E-04 -.112E-03
0.805E+01 0.357E+00 0.513E+02 -.857E+01 0.141E+01 -.538E+02 0.528E+00 -.176E+01 0.249E+01 -.111E-04 -.628E-04 0.127E-04
0.397E+02 -.311E+01 -.262E+02 -.420E+02 0.507E+01 0.264E+02 0.234E+01 -.196E+01 -.215E+00 -.270E-03 0.934E-04 -.201E-03
0.190E+02 0.564E+02 -.243E+02 -.200E+02 -.593E+02 0.247E+02 0.106E+01 0.286E+01 -.380E+00 -.159E-03 -.168E-03 -.203E-03
-.267E+02 -.579E+02 -.532E+02 0.279E+02 0.642E+02 0.547E+02 -.126E+01 -.671E+01 -.147E+01 0.161E-03 0.806E-03 0.102E-03
-.756E+02 0.563E+02 -.446E+02 0.815E+02 -.606E+02 0.461E+02 -.581E+01 0.412E+01 -.150E+01 0.679E-03 -.436E-03 0.737E-04
-.694E+02 0.117E+02 0.657E+02 0.750E+02 -.101E+02 -.710E+02 -.528E+01 -.151E+01 0.500E+01 -.120E-03 -.351E-04 0.109E-03
-.331E+02 0.829E+02 -.316E+02 0.348E+02 -.879E+02 0.354E+02 -.179E+01 0.531E+01 -.406E+01 -.563E-04 0.119E-03 -.136E-03
-----------------------------------------------------------------------------------------------
0.416E+02 -.605E+02 -.316E+02 -.341E-12 0.711E-13 -.405E-12 -.415E+02 0.605E+02 0.316E+02 -.239E-03 0.671E-04 -.739E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08407 10.58573 4.57671 0.013836 -0.017863 -0.064835
7.62702 7.96618 3.85783 0.022663 0.017990 -0.016410
3.72389 9.16275 3.10496 -0.019764 -0.031595 -0.000595
19.73207 12.74940 7.60565 -0.003261 0.003921 0.048892
16.82844 11.57498 7.63566 0.017853 0.001014 -0.045675
18.22827 15.48429 7.59431 -0.016540 -0.034935 -0.001778
7.69297 9.82939 3.94685 0.088194 0.045154 0.111085
4.67862 10.75123 3.36754 0.078295 -0.152878 0.056501
10.44348 10.83005 5.09497 -0.030225 -0.196575 0.077598
13.12371 9.53477 5.11634 -0.112295 0.047125 0.063524
10.87291 8.48246 6.96756 -0.020540 0.084877 -0.123681
18.54897 11.46209 6.90143 0.039237 -0.050617 -0.104955
19.66568 14.47851 6.92492 -0.109786 0.031060 -0.035661
19.46240 8.41053 6.84706 0.008430 -0.004690 -0.024819
17.50287 6.38877 5.78109 0.085456 0.073463 -0.129186
17.35558 7.28230 8.69990 -0.042298 -0.054069 0.152171
8.06291 10.47226 2.46932 -0.167335 0.112893 -0.121201
8.90652 10.23163 5.00309 -0.048641 0.025952 -0.063198
5.40187 11.25717 1.94788 -0.087781 0.187093 -0.240358
3.63180 11.96856 3.79702 -0.702976 -0.032986 0.269886
18.48464 11.62064 5.25138 -0.143396 -0.248738 0.210763
19.16265 9.97210 7.26859 -0.072809 0.061227 -0.007693
19.58450 14.24279 5.26645 -0.087971 -0.030224 0.097948
21.07704 15.33108 7.15976 0.040109 -0.204290 -0.173448
11.49083 9.57731 5.73253 -0.049329 -0.012814 0.003120
9.98116 9.22974 8.24250 0.445347 0.118685 0.270050
13.78791 11.12566 5.22555 0.404200 -0.161960 -1.361664
18.09502 7.37067 7.11004 0.050190 0.002429 -0.101478
18.40212 7.66204 10.01399 -0.133621 0.470010 -0.006312
18.54645 5.13551 5.20679 -0.193774 -0.470396 0.604159
5.72650 10.02126 5.45338 0.014982 -0.016514 0.051146
6.31903 11.60530 4.93040 0.011369 -0.003111 0.005094
7.30453 10.91023 2.01647 0.178476 -0.149815 0.136596
7.47072 7.50380 4.84398 -0.012837 0.020296 -0.005703
8.57909 7.58536 3.45704 -0.018117 -0.014761 -0.008618
6.82304 7.63575 3.18380 -0.010457 -0.047181 -0.008393
2.92996 9.29497 2.35312 0.004599 -0.003583 0.006246
3.25156 8.81609 4.03811 0.004037 -0.003517 -0.009801
4.38569 8.35656 2.75134 -0.013655 0.026566 0.013218
4.84552 11.73908 1.30847 0.129395 -0.115863 0.146286
2.76237 11.70935 4.17483 0.573798 0.175419 -0.254948
10.93966 11.23689 3.75660 0.043516 0.022287 -0.083117
10.39635 11.99936 6.01194 -0.016719 0.073150 0.049771
13.82847 8.47190 5.89241 0.046815 -0.029470 0.032061
13.17365 9.18948 3.66479 0.023306 0.033052 -0.020038
9.93390 7.50423 6.34941 -0.004915 -0.022406 -0.000802
12.05893 7.79623 7.54704 0.005112 -0.005865 0.042754
9.03858 9.55359 8.06802 -0.239643 0.076048 -0.046898
10.45900 9.85555 8.90062 -0.173043 -0.205589 -0.215117
14.47408 11.42845 4.50948 -0.499574 -0.215083 0.544446
13.96681 11.57306 6.10032 0.141081 0.345252 0.751375
19.61745 12.77673 8.70353 0.013681 0.024835 -0.017126
20.75538 12.38447 7.40824 0.009617 -0.052244 0.008411
18.84722 12.46067 4.91630 0.116020 0.220865 -0.070939
16.81493 11.38890 8.71887 0.054651 -0.016320 0.040021
16.16758 10.83170 7.16379 0.026714 -0.019117 -0.021790
16.38681 12.56820 7.46268 0.013837 0.031379 -0.021422
18.20391 16.49563 7.16027 -0.008881 -0.000359 -0.014532
18.29970 15.59348 8.68994 0.014159 -0.009497 -0.046265
17.25938 15.00374 7.38111 0.067420 0.018709 -0.014709
19.79149 15.00046 4.69891 0.024097 0.050237 -0.042093
21.09051 16.00724 7.84570 0.002747 0.203818 0.219170
19.80479 8.30913 5.39388 0.004700 0.006976 0.023963
20.63757 7.99327 7.66878 -0.036570 0.004946 -0.012467
16.24917 5.75691 6.27006 -0.050805 -0.031432 0.037612
17.26067 7.24226 4.58088 -0.000166 0.007108 0.054632
16.22229 8.25097 8.80127 0.011002 -0.007235 -0.003332
16.85677 5.88382 8.87057 0.018756 0.032601 -0.007108
18.59727 8.64807 10.21761 -0.051725 -0.338034 -0.050024
19.21778 7.09440 10.20912 0.161003 -0.109860 0.034724
19.27193 5.34420 4.53956 0.299196 0.100619 -0.282333
18.82395 4.35470 5.81683 -0.128447 0.364428 -0.282698
-----------------------------------------------------------------------------------
total drift: 0.021715 -0.025752 -0.012458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4734386854 eV
energy without entropy= -383.5236878032 energy(sigma->0) = -383.49018839
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.177
5 0.672 1.503 0.017 2.193
6 0.671 1.501 0.017 2.189
7 0.667 0.957 0.331 1.956
8 0.673 0.963 0.322 1.958
9 0.678 0.962 0.265 1.905
10 0.679 0.984 0.238 1.901
11 0.679 0.980 0.234 1.893
12 0.665 0.954 0.330 1.948
13 0.672 0.958 0.318 1.947
14 0.673 0.964 0.273 1.910
15 0.678 0.981 0.236 1.895
16 0.680 0.980 0.237 1.897
17 1.243 2.947 0.010 4.201
18 1.236 2.969 0.005 4.209
19 1.242 2.952 0.010 4.203
20 1.245 2.938 0.010 4.193
21 1.243 2.951 0.010 4.204
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.948 0.011 4.204
25 0.974 2.190 0.006 3.170
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.213
28 0.975 2.196 0.006 3.176
29 0.962 2.236 0.014 3.212
30 0.964 2.232 0.014 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.151 0.005 0.000 0.157
42 0.152 0.001 0.000 0.153
43 0.153 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 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.167
49 0.159 0.004 0.000 0.163
50 0.155 0.004 0.000 0.159
51 0.166 0.004 0.000 0.171
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
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 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
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 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.162 0.004 0.000 0.167
71 0.163 0.004 0.000 0.168
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.10 55.74 3.02 91.86
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 655.351
User time (sec): 578.546
System time (sec): 76.805
Elapsed time (sec): 657.792
Maximum memory used (kb): 1307112.
Average memory used (kb): N/A
Minor page faults: 389745
Major page faults: 0
Voluntary context switches: 12312