iterations/neb0_image01_iter61_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 10:47:41
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- 34 1.10 35 1.10 36 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.257 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.583 0.320 0.385- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.254- 41 0.97 8 1.67
21 0.616 0.581 0.351- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.72
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.347- 72 1.01 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 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 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.423 0.393- 10 1.50
45 0.439 0.460 0.245- 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 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 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 0.801 0.524- 24 0.97
63 0.660 0.416 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 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.387- 30 1.01
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)
0.202840320 0.529181680 0.304756230
0.254165350 0.398202970 0.257130730
0.124045690 0.458146630 0.207084630
0.657768800 0.637690900 0.507200510
0.561007150 0.578732800 0.509124050
0.607580120 0.774349010 0.505870740
0.256573970 0.491389130 0.263109350
0.155936710 0.537456830 0.224447180
0.348153420 0.541199440 0.339795480
0.437409760 0.476706160 0.341195900
0.362483210 0.424340440 0.464050270
0.618342730 0.573162620 0.460309360
0.655429830 0.724163500 0.461599990
0.648734540 0.420736410 0.456648210
0.583486330 0.319665190 0.385036480
0.578429740 0.363842520 0.580179660
0.268718920 0.523071460 0.164235270
0.296953790 0.511633450 0.333006000
0.179961040 0.563153450 0.129553940
0.120856230 0.598422760 0.253635750
0.615934670 0.580868500 0.350644990
0.638704280 0.498798900 0.484890730
0.652791730 0.712225270 0.351221550
0.702585830 0.766889460 0.477295380
0.383056470 0.479009660 0.382140800
0.332861090 0.461382310 0.549592430
0.459992430 0.555869960 0.347422250
0.603229990 0.368618200 0.473866590
0.613306390 0.383432080 0.667651110
0.618011140 0.256685120 0.347482180
0.191055720 0.501274610 0.363707190
0.210747900 0.580138150 0.328365000
0.243563370 0.545039970 0.134684720
0.248858410 0.375163690 0.322928450
0.285832310 0.378916130 0.230410730
0.227363180 0.381381680 0.212250380
0.097670000 0.464901580 0.156940280
0.108259300 0.440886420 0.269210950
0.145996670 0.417801590 0.183522940
0.161426230 0.587017600 0.087243580
0.092362480 0.585330620 0.278180940
0.364858110 0.561888890 0.250484140
0.346356520 0.599969070 0.400881150
0.461015660 0.423456310 0.392877220
0.439156700 0.459676680 0.244504140
0.331163970 0.375091340 0.423061050
0.401985500 0.389778400 0.503328250
0.301158040 0.477385740 0.537583320
0.348360760 0.492716650 0.593086520
0.482412110 0.571199710 0.301228090
0.465810440 0.578640880 0.407130460
0.654064570 0.639264580 0.580355340
0.691843520 0.619280340 0.493772100
0.628386840 0.622937220 0.328072400
0.560629170 0.569498340 0.581455990
0.539086520 0.541353990 0.477737880
0.546256820 0.628385780 0.497319640
0.606676520 0.824969220 0.477182410
0.610158170 0.779712860 0.578768250
0.575334240 0.750368330 0.491941280
0.659963360 0.749975810 0.313156120
0.702916440 0.800749150 0.523640130
0.660284500 0.415637430 0.359912120
0.687856400 0.399666650 0.511467490
0.541525700 0.288188470 0.418273950
0.575367790 0.362470030 0.305588230
0.540593660 0.412022930 0.586881860
0.562148020 0.293896090 0.591339660
0.619790360 0.432279890 0.681089900
0.640604280 0.354773920 0.680779420
0.642270150 0.267260010 0.302157480
0.627155830 0.217929630 0.387129420
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)
0.20284032 0.52918168 0.30475623
0.25416535 0.39820297 0.25713073
0.12404569 0.45814663 0.20708463
0.65776880 0.63769090 0.50720051
0.56100715 0.57873280 0.50912405
0.60758012 0.77434901 0.50587074
0.25657397 0.49138913 0.26310935
0.15593671 0.53745683 0.22444718
0.34815342 0.54119944 0.33979548
0.43740976 0.47670616 0.34119590
0.36248321 0.42434044 0.46405027
0.61834273 0.57316262 0.46030936
0.65542983 0.72416350 0.46159999
0.64873454 0.42073641 0.45664821
0.58348633 0.31966519 0.38503648
0.57842974 0.36384252 0.58017966
0.26871892 0.52307146 0.16423527
0.29695379 0.51163345 0.33300600
0.17996104 0.56315345 0.12955394
0.12085623 0.59842276 0.25363575
0.61593467 0.58086850 0.35064499
0.63870428 0.49879890 0.48489073
0.65279173 0.71222527 0.35122155
0.70258583 0.76688946 0.47729538
0.38305647 0.47900966 0.38214080
0.33286109 0.46138231 0.54959243
0.45999243 0.55586996 0.34742225
0.60322999 0.36861820 0.47386659
0.61330639 0.38343208 0.66765111
0.61801114 0.25668512 0.34748218
0.19105572 0.50127461 0.36370719
0.21074790 0.58013815 0.32836500
0.24356337 0.54503997 0.13468472
0.24885841 0.37516369 0.32292845
0.28583231 0.37891613 0.23041073
0.22736318 0.38138168 0.21225038
0.09767000 0.46490158 0.15694028
0.10825930 0.44088642 0.26921095
0.14599667 0.41780159 0.18352294
0.16142623 0.58701760 0.08724358
0.09236248 0.58533062 0.27818094
0.36485811 0.56188889 0.25048414
0.34635652 0.59996907 0.40088115
0.46101566 0.42345631 0.39287722
0.43915670 0.45967668 0.24450414
0.33116397 0.37509134 0.42306105
0.40198550 0.38977840 0.50332825
0.30115804 0.47738574 0.53758332
0.34836076 0.49271665 0.59308652
0.48241211 0.57119971 0.30122809
0.46581044 0.57864088 0.40713046
0.65406457 0.63926458 0.58035534
0.69184352 0.61928034 0.49377210
0.62838684 0.62293722 0.32807240
0.56062917 0.56949834 0.58145599
0.53908652 0.54135399 0.47773788
0.54625682 0.62838578 0.49731964
0.60667652 0.82496922 0.47718241
0.61015817 0.77971286 0.57876825
0.57533424 0.75036833 0.49194128
0.65996336 0.74997581 0.31315612
0.70291644 0.80074915 0.52364013
0.66028450 0.41563743 0.35991212
0.68785640 0.39966665 0.51146749
0.54152570 0.28818847 0.41827395
0.57536779 0.36247003 0.30558823
0.54059366 0.41202293 0.58688186
0.56214802 0.29389609 0.59133966
0.61979036 0.43227989 0.68108990
0.64060428 0.35477392 0.68077942
0.64227015 0.26726001 0.30215748
0.62715583 0.21792963 0.38712942
position of ions in cartesian coordinates (Angst):
6.08520960 10.58363360 4.57134345
7.62496050 7.96405940 3.85696095
3.72137070 9.16293260 3.10626945
19.73306400 12.75381800 7.60800765
16.83021450 11.57465600 7.63686075
18.22740360 15.48698020 7.58806110
7.69721910 9.82778260 3.94664025
4.67810130 10.74913660 3.36670770
10.44460260 10.82398880 5.09693220
13.12229280 9.53412320 5.11793850
10.87449630 8.48680880 6.96075405
18.55028190 11.46325240 6.90464040
19.66289490 14.48327000 6.92399985
19.46203620 8.41472820 6.84972315
17.50458990 6.39330380 5.77554720
17.35289220 7.27685040 8.70269490
8.06156760 10.46142920 2.46352905
8.90861370 10.23266900 4.99509000
5.39883120 11.26306900 1.94330910
3.62568690 11.96845520 3.80453625
18.47804010 11.61737000 5.25967485
19.16112840 9.97597800 7.27336095
19.58375190 14.24450540 5.26832325
21.07757490 15.33778920 7.15943070
11.49169410 9.58019320 5.73211200
9.98583270 9.22764620 8.24388645
13.79977290 11.11739920 5.21133375
18.09689970 7.37236400 7.10799885
18.39919170 7.66864160 10.01476665
18.54033420 5.13370240 5.21223270
5.73167160 10.02549220 5.45560785
6.32243700 11.60276300 4.92547500
7.30690110 10.90079940 2.02027080
7.46575230 7.50327380 4.84392675
8.57496930 7.57832260 3.45616095
6.82089540 7.62763360 3.18375570
2.93010000 9.29803160 2.35410420
3.24777900 8.81772840 4.03816425
4.37990010 8.35603180 2.75284410
4.84278690 11.74035200 1.30865370
2.77087440 11.70661240 4.17271410
10.94574330 11.23777780 3.75726210
10.39069560 11.99938140 6.01321725
13.83046980 8.46912620 5.89315830
13.17470100 9.19353360 3.66756210
9.93491910 7.50182680 6.34591575
12.05956500 7.79556800 7.54992375
9.03474120 9.54771480 8.06374980
10.45082280 9.85433300 8.89629780
14.47236330 11.42399420 4.51842135
13.97431320 11.57281760 6.10695690
19.62193710 12.78529160 8.70533010
20.75530560 12.38560680 7.40658150
18.85160520 12.45874440 4.92108600
16.81887510 11.38996680 8.72183985
16.17259560 10.82707980 7.16606820
16.38770460 12.56771560 7.45979460
18.20029560 16.49938440 7.15773615
18.30474510 15.59425720 8.68152375
17.26002720 15.00736660 7.37911920
19.79890080 14.99951620 4.69734180
21.08749320 16.01498300 7.85460195
19.80853500 8.31274860 5.39868180
20.63569200 7.99333300 7.67201235
16.24577100 5.76376940 6.27410925
17.26103370 7.24940060 4.58382345
16.21780980 8.24045860 8.80322790
16.86444060 5.87792180 8.87009490
18.59371080 8.64559780 10.21634850
19.21812840 7.09547840 10.21169130
19.26810450 5.34520020 4.53236220
18.81467490 4.35859260 5.80694130
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2384
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) : 0.1447509E+04 (-0.4419122E+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 = 13782.88226996
-Hartree energ DENC = -19301.52165548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70344541
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01911712
eigenvalues EBANDS = -1103.42438358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.50874562 eV
energy without entropy = 1447.48962850 energy(sigma->0) = 1447.50237325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223530E+04 (-0.1146476E+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 = 13782.88226996
-Hartree energ DENC = -19301.52165548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70344541
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02903732
eigenvalues EBANDS = -2326.96464337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.97840603 eV
energy without entropy = 223.94936871 energy(sigma->0) = 223.96872692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871846E+03 (-0.5838216E+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 = 13782.88226996
-Hartree energ DENC = -19301.52165548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70344541
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02985360
eigenvalues EBANDS = -2914.15004077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.20617510 eV
energy without entropy = -363.23602869 energy(sigma->0) = -363.21612629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7031377E+02 (-0.7004210E+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 = 13782.88226996
-Hartree energ DENC = -19301.52165548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70344541
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03893103
eigenvalues EBANDS = -2984.47288325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51994013 eV
energy without entropy = -433.55887117 energy(sigma->0) = -433.53291715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572734E+01 (-0.1570250E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2882854 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -19301.52165548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70344541
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03909977
eigenvalues EBANDS = -2986.04578595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09267409 eV
energy without entropy = -435.13177386 energy(sigma->0) = -435.10570735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599983E+02 (-0.1483390E+02)
number of electron 184.0000016 magnetization
augmentation part 6.3929317 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -19730.37553151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03132536
PAW double counting = 10120.89031325 -9975.39880120
entropy T*S EENTRO = 0.04663415
eigenvalues EBANDS = -2531.41076289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09284729 eV
energy without entropy = -389.13948143 energy(sigma->0) = -389.10839200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472095E+01 (-0.1319326E+01)
number of electron 184.0000014 magnetization
augmentation part 6.1004364 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -19872.78587999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24707341
PAW double counting = 15012.40022061 -14867.62689853
entropy T*S EENTRO = 0.03054870
eigenvalues EBANDS = -2393.00979235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62075261 eV
energy without entropy = -385.65130131 energy(sigma->0) = -385.63093551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465841E+01 (-0.2301602E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1971967 magnetization
Broyden mixing:
rms(total) = 0.43281E+00 rms(broyden)= 0.43274E+00
rms(prec ) = 0.45221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2714 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -19945.90795488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23951728
PAW double counting = 17226.99753382 -17082.43510463
entropy T*S EENTRO = 0.03268872
eigenvalues EBANDS = -2322.20556732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15491146 eV
energy without entropy = -384.18760018 energy(sigma->0) = -384.16580770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5500148E+00 (-0.1529377E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1690959 magnetization
Broyden mixing:
rms(total) = 0.12263E+00 rms(broyden)= 0.12250E+00
rms(prec ) = 0.14111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.2975 1.0920 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20028.38348550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43359157
PAW double counting = 18909.37822690 -18765.12453742
entropy T*S EENTRO = 0.01598446
eigenvalues EBANDS = -2243.04865224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60489668 eV
energy without entropy = -383.62088115 energy(sigma->0) = -383.61022484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7729814E-01 (-0.1489992E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1590370 magnetization
Broyden mixing:
rms(total) = 0.10005E+00 rms(broyden)= 0.10000E+00
rms(prec ) = 0.11732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.2525 1.2189 0.9397 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20046.02934348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90691897
PAW double counting = 18980.01220329 -18835.72912126
entropy T*S EENTRO = 0.03865755
eigenvalues EBANDS = -2225.85088917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52759855 eV
energy without entropy = -383.56625610 energy(sigma->0) = -383.54048440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1829590E-01 (-0.3803874E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1596587 magnetization
Broyden mixing:
rms(total) = 0.73738E-01 rms(broyden)= 0.73603E-01
rms(prec ) = 0.88156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.2652 1.3331 0.9541 0.9541 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20059.66424271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12263719
PAW double counting = 18967.45441307 -18823.11419420
entropy T*S EENTRO = 0.03297988
eigenvalues EBANDS = -2212.46487142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50930265 eV
energy without entropy = -383.54228253 energy(sigma->0) = -383.52029594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2490210E-01 (-0.4335626E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1563202 magnetization
Broyden mixing:
rms(total) = 0.68259E-01 rms(broyden)= 0.68193E-01
rms(prec ) = 0.82663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.2627 1.3165 1.0188 1.0188 0.9124 0.6746 0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20069.24804862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33780062
PAW double counting = 18984.04060688 -18839.68346807
entropy T*S EENTRO = 0.04371550
eigenvalues EBANDS = -2203.09898241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48440055 eV
energy without entropy = -383.52811604 energy(sigma->0) = -383.49897238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6928686E-02 (-0.8508732E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1548281 magnetization
Broyden mixing:
rms(total) = 0.59093E-01 rms(broyden)= 0.58919E-01
rms(prec ) = 0.71758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.2181 2.2181 1.0865 1.0865 0.7903 0.7903 0.7516 0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20074.21111089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41752322
PAW double counting = 18979.80137568 -18835.43122002
entropy T*S EENTRO = 0.04430152
eigenvalues EBANDS = -2198.22231694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47747186 eV
energy without entropy = -383.52177338 energy(sigma->0) = -383.49223903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1488308E-01 (-0.3951661E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1524337 magnetization
Broyden mixing:
rms(total) = 0.48554E-01 rms(broyden)= 0.48425E-01
rms(prec ) = 0.59130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.5276 2.5276 1.1191 1.1191 0.9783 0.6898 0.6898 0.6272 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20091.87554363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69179762
PAW double counting = 18949.64282269 -18805.22019553
entropy T*S EENTRO = 0.04733760
eigenvalues EBANDS = -2180.87278308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46258878 eV
energy without entropy = -383.50992638 energy(sigma->0) = -383.47836798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1951085E-02 (-0.5434104E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1521413 magnetization
Broyden mixing:
rms(total) = 0.49575E-01 rms(broyden)= 0.49381E-01
rms(prec ) = 0.57585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.8253 2.6062 1.1017 1.1017 1.0094 0.7581 0.7581 0.6626 0.6626 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20105.10610111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90526434
PAW double counting = 18945.71145188 -18801.26745718
entropy T*S EENTRO = 0.04907601
eigenvalues EBANDS = -2167.87684720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46063770 eV
energy without entropy = -383.50971371 energy(sigma->0) = -383.47699637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7596218E-03 (-0.1634167E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1499486 magnetization
Broyden mixing:
rms(total) = 0.16214E-01 rms(broyden)= 0.16004E-01
rms(prec ) = 0.23315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
3.0359 2.5519 1.1837 1.1837 0.9770 0.9770 0.7131 0.7131 0.6240 0.6240
0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20112.81864271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00390311
PAW double counting = 18934.32969545 -18789.87653412
entropy T*S EENTRO = 0.05004208
eigenvalues EBANDS = -2160.27231744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45987808 eV
energy without entropy = -383.50992015 energy(sigma->0) = -383.47655877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8671561E-02 (-0.5458231E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1485101 magnetization
Broyden mixing:
rms(total) = 0.16123E-01 rms(broyden)= 0.16090E-01
rms(prec ) = 0.20510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
3.3371 2.5343 1.2804 1.2804 0.9868 0.9868 0.7676 0.7676 0.7587 0.6279
0.6279 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20120.18727682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06116267
PAW double counting = 18920.14953750 -18775.69128007
entropy T*S EENTRO = 0.04969740
eigenvalues EBANDS = -2152.97436586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46854964 eV
energy without entropy = -383.51824703 energy(sigma->0) = -383.48511544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5972212E-02 (-0.2049148E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1491751 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12718E-01
rms(prec ) = 0.15947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.6841 2.5296 1.3868 1.3868 0.8701 0.8701 1.0710 1.0710 0.8419 0.8419
0.6199 0.6199 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20125.05890622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09246604
PAW double counting = 18910.64183621 -18766.17732753
entropy T*S EENTRO = 0.04921091
eigenvalues EBANDS = -2148.14577680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47452185 eV
energy without entropy = -383.52373276 energy(sigma->0) = -383.49092549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8282152E-02 (-0.3969913E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1484251 magnetization
Broyden mixing:
rms(total) = 0.20486E-01 rms(broyden)= 0.20443E-01
rms(prec ) = 0.23390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
4.3593 2.4909 2.0761 1.1472 1.1015 1.1015 0.9190 0.9190 0.7143 0.7384
0.7384 0.6327 0.6327 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20129.90479945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12466450
PAW double counting = 18906.65689850 -18762.19088700
entropy T*S EENTRO = 0.05029437
eigenvalues EBANDS = -2143.34295046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48280400 eV
energy without entropy = -383.53309837 energy(sigma->0) = -383.49956879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5869091E-02 (-0.3174675E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1483132 magnetization
Broyden mixing:
rms(total) = 0.72026E-02 rms(broyden)= 0.71307E-02
rms(prec ) = 0.86555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
4.7590 2.4361 2.3726 1.2252 1.0811 1.0811 0.9831 0.9831 0.8028 0.8028
0.6301 0.6301 0.6503 0.6503 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20133.69077502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14590276
PAW double counting = 18905.78332180 -18761.31656148
entropy T*S EENTRO = 0.04951103
eigenvalues EBANDS = -2139.58404774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48867309 eV
energy without entropy = -383.53818412 energy(sigma->0) = -383.50517677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4842691E-02 (-0.7499801E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1488305 magnetization
Broyden mixing:
rms(total) = 0.84651E-02 rms(broyden)= 0.84354E-02
rms(prec ) = 0.96011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
5.0910 2.3210 2.2386 2.2386 1.1428 1.1428 1.1035 0.7691 0.7691 0.8006
0.8006 0.7451 0.7451 0.6367 0.6367 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20135.27988343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14596662
PAW double counting = 18905.98596765 -18761.51814440
entropy T*S EENTRO = 0.04929983
eigenvalues EBANDS = -2138.00069761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49351578 eV
energy without entropy = -383.54281561 energy(sigma->0) = -383.50994906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7532145E-02 (-0.1792876E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1487433 magnetization
Broyden mixing:
rms(total) = 0.87151E-02 rms(broyden)= 0.86918E-02
rms(prec ) = 0.99194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
6.6128 2.8717 2.3661 1.3901 1.3901 1.1433 1.1433 1.0438 1.0438 0.8038
0.7388 0.7388 0.6129 0.6129 0.6586 0.6586 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20136.94693582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14376645
PAW double counting = 18911.51300031 -18767.04481720
entropy T*S EENTRO = 0.05014550
eigenvalues EBANDS = -2136.34018272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50104793 eV
energy without entropy = -383.55119343 energy(sigma->0) = -383.51776310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2510916E-02 (-0.9474996E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1484409 magnetization
Broyden mixing:
rms(total) = 0.35560E-02 rms(broyden)= 0.35068E-02
rms(prec ) = 0.41721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
6.7517 2.9732 2.3834 1.5369 1.5369 1.0307 1.0307 1.0251 1.0251 0.8291
0.7624 0.7624 0.6304 0.6304 0.6367 0.6367 0.3538 0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.21369849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14448229
PAW double counting = 18909.55097059 -18765.08201218
entropy T*S EENTRO = 0.04943463
eigenvalues EBANDS = -2135.07671123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50355884 eV
energy without entropy = -383.55299348 energy(sigma->0) = -383.52003706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581674E-02 (-0.9975071E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1484074 magnetization
Broyden mixing:
rms(total) = 0.38979E-02 rms(broyden)= 0.38925E-02
rms(prec ) = 0.44444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
6.9667 3.2033 2.4166 1.6041 1.6041 0.9466 0.9466 1.1234 1.0066 1.0066
0.7219 0.7219 0.6120 0.6120 0.7110 0.7110 0.6653 0.6653 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.34106282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14250284
PAW double counting = 18910.83172464 -18766.36319983
entropy T*S EENTRO = 0.04961020
eigenvalues EBANDS = -2134.94869109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50514052 eV
energy without entropy = -383.55475072 energy(sigma->0) = -383.52167725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2149001E-02 (-0.2930106E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1483817 magnetization
Broyden mixing:
rms(total) = 0.35528E-02 rms(broyden)= 0.35388E-02
rms(prec ) = 0.39838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
7.2279 3.5171 2.3102 2.3102 1.1712 1.1712 1.1670 1.1670 0.8979 0.8979
0.8360 0.8189 0.8189 0.7505 0.7505 0.3537 0.6246 0.6246 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.52831830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13896243
PAW double counting = 18912.95500329 -18768.48691085
entropy T*S EENTRO = 0.04986957
eigenvalues EBANDS = -2134.75987121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50728952 eV
energy without entropy = -383.55715909 energy(sigma->0) = -383.52391271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1452033E-02 (-0.6803103E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1483644 magnetization
Broyden mixing:
rms(total) = 0.23712E-02 rms(broyden)= 0.23707E-02
rms(prec ) = 0.26450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
7.5888 3.9821 2.3931 2.3931 1.4122 1.4122 1.0831 1.0831 0.8589 0.8589
0.9642 0.9642 0.7288 0.7288 0.7941 0.7941 0.6103 0.6103 0.6312 0.6312
0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.66237573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13543977
PAW double counting = 18913.13741475 -18768.66884887
entropy T*S EENTRO = 0.04978034
eigenvalues EBANDS = -2134.62412737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50874155 eV
energy without entropy = -383.55852189 energy(sigma->0) = -383.52533500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8887789E-03 (-0.6003114E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1483729 magnetization
Broyden mixing:
rms(total) = 0.93721E-03 rms(broyden)= 0.92992E-03
rms(prec ) = 0.10743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
7.9142 4.4392 2.5671 2.5671 1.5846 1.5846 1.1435 1.1435 0.9153 0.9153
0.9583 0.9583 0.9110 0.7316 0.7316 0.7988 0.7988 0.6110 0.6110 0.3537
0.6232 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.75867496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13333185
PAW double counting = 18912.89821926 -18768.42947346
entropy T*S EENTRO = 0.04964758
eigenvalues EBANDS = -2134.52665616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50963033 eV
energy without entropy = -383.55927791 energy(sigma->0) = -383.52617953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5702705E-03 (-0.3257122E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1483734 magnetization
Broyden mixing:
rms(total) = 0.11249E-02 rms(broyden)= 0.11211E-02
rms(prec ) = 0.12215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
8.0897 4.7858 2.6560 2.6560 1.6742 1.4738 1.2319 1.2319 0.9230 0.9230
0.9133 0.9133 0.7269 0.7269 0.9403 0.8447 0.8447 0.8014 0.6106 0.6106
0.3537 0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.83514444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13290466
PAW double counting = 18912.16469837 -18767.69580374
entropy T*S EENTRO = 0.04956579
eigenvalues EBANDS = -2134.45039680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51020060 eV
energy without entropy = -383.55976639 energy(sigma->0) = -383.52672253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1647410E-03 (-0.5721209E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1483626 magnetization
Broyden mixing:
rms(total) = 0.67295E-03 rms(broyden)= 0.67268E-03
rms(prec ) = 0.73599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
8.3087 5.1779 2.6322 2.6322 1.7369 1.7369 1.1311 1.1311 1.1787 1.1787
0.9359 0.9359 1.0143 0.7294 0.7294 0.8570 0.8570 0.7961 0.7961 0.6110
0.6110 0.3537 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.85337921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13284858
PAW double counting = 18912.14279480 -18767.67395706
entropy T*S EENTRO = 0.04959880
eigenvalues EBANDS = -2134.43224681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036534 eV
energy without entropy = -383.55996414 energy(sigma->0) = -383.52689828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1082797E-03 (-0.6769130E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1483513 magnetization
Broyden mixing:
rms(total) = 0.45128E-03 rms(broyden)= 0.44787E-03
rms(prec ) = 0.49922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
8.3779 5.3793 2.8183 2.5220 1.9497 1.9497 1.2218 1.2218 1.2028 0.9333
0.9333 1.0532 1.0532 0.7291 0.7291 0.8768 0.8768 0.7781 0.7862 0.7862
0.3537 0.6112 0.6112 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.87257946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13286125
PAW double counting = 18912.25359276 -18767.78487940
entropy T*S EENTRO = 0.04963407
eigenvalues EBANDS = -2134.41307840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51047362 eV
energy without entropy = -383.56010770 energy(sigma->0) = -383.52701831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6801409E-04 (-0.1896353E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1483408 magnetization
Broyden mixing:
rms(total) = 0.19704E-03 rms(broyden)= 0.19627E-03
rms(prec ) = 0.23546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
8.5788 5.5567 2.7963 2.6143 2.0861 2.0861 1.3276 1.3276 1.1804 1.1804
0.9300 0.9300 0.9918 0.9918 0.7296 0.7296 0.9548 0.8299 0.8299 0.8016
0.8016 0.3537 0.6111 0.6111 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.88056647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13287551
PAW double counting = 18912.22346388 -18767.75475804
entropy T*S EENTRO = 0.04961384
eigenvalues EBANDS = -2134.40514592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51054164 eV
energy without entropy = -383.56015548 energy(sigma->0) = -383.52707958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5414682E-04 (-0.1743337E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1483387 magnetization
Broyden mixing:
rms(total) = 0.23668E-03 rms(broyden)= 0.23625E-03
rms(prec ) = 0.26786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
8.6878 5.8975 3.4000 2.6040 2.4207 1.7038 1.7038 1.2281 1.2281 1.2383
0.9314 0.9314 1.0765 1.0765 0.9154 0.9154 0.7295 0.7295 0.8259 0.8259
0.7851 0.7851 0.3537 0.6111 0.6111 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.88951924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13282469
PAW double counting = 18912.17693844 -18767.70823854
entropy T*S EENTRO = 0.04960398
eigenvalues EBANDS = -2134.39618068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51059578 eV
energy without entropy = -383.56019976 energy(sigma->0) = -383.52713044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3575403E-04 (-0.1165929E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1483415 magnetization
Broyden mixing:
rms(total) = 0.14133E-03 rms(broyden)= 0.14072E-03
rms(prec ) = 0.15295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
8.7704 6.3450 4.0242 2.6027 2.5271 1.9210 1.9210 1.3500 1.3500 0.9302
0.9302 1.1754 1.1367 1.1367 0.9741 0.9741 0.7296 0.7296 0.3537 0.6111
0.6111 0.8867 0.8353 0.8353 0.7817 0.7817 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.89619214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13287536
PAW double counting = 18912.16137160 -18767.69268787
entropy T*S EENTRO = 0.04960858
eigenvalues EBANDS = -2134.38958262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51063154 eV
energy without entropy = -383.56024011 energy(sigma->0) = -383.52716773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1705334E-04 (-0.8500930E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1483371 magnetization
Broyden mixing:
rms(total) = 0.17935E-03 rms(broyden)= 0.17903E-03
rms(prec ) = 0.19781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.7981 6.6288 4.2661 2.7617 2.4121 1.9351 1.9351 1.2793 1.2793 1.3550
0.9323 0.9323 1.0756 1.0756 1.0266 1.0266 0.7295 0.7295 0.9105 0.9105
0.3537 0.6111 0.6111 0.8258 0.8258 0.7816 0.7816 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.90097371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13290431
PAW double counting = 18912.17923636 -18767.71054547
entropy T*S EENTRO = 0.04961774
eigenvalues EBANDS = -2134.38486337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51064859 eV
energy without entropy = -383.56026633 energy(sigma->0) = -383.52718784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5135851E-05 (-0.2908846E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1483371 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.88226996
-Hartree energ DENC = -20138.90186730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13286251
PAW double counting = 18912.15356473 -18767.68486278
entropy T*S EENTRO = 0.04961723
eigenvalues EBANDS = -2134.38394367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51065373 eV
energy without entropy = -383.56027095 energy(sigma->0) = -383.52719280
--------------------------------------------------------------------------------------------------------
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 -57.5851 2 -57.4227 3 -57.9718 4 -57.6590 5 -57.5861
6 -58.0311 7 -93.0777 8 -93.5210 9 -93.0653 10 -92.7954
11 -92.7909 12 -93.1983 13 -93.5778 14 -93.1419 15 -92.8382
16 -92.8071 17 -79.3838 18 -79.7401 19 -80.4337 20 -80.2411
21 -79.5154 22 -79.8129 23 -80.4973 24 -80.2809 25 -72.0001
26 -72.2355 27 -72.2751 28 -71.9437 29 -72.1667 30 -72.3622
31 -41.7033 32 -41.6132 33 -43.4435 34 -41.2143 35 -41.1741
36 -41.2712 37 -41.7822 38 -41.8131 39 -41.7452 40 -44.7684
41 -44.7134 42 -39.7706 43 -39.7414 44 -39.7099 45 -39.7744
46 -39.7177 47 -39.7900 48 -42.9068 49 -42.9492 50 -42.9871
51 -42.9629 52 -41.7687 53 -41.6818 54 -43.5533 55 -41.3772
56 -41.3146 57 -41.4527 58 -41.8223 59 -41.8665 60 -41.8039
61 -44.8117 62 -44.7051 63 -39.9090 64 -39.8350 65 -39.8438
66 -39.8554 67 -39.7531 68 -39.8253 69 -42.9236 70 -42.9059
71 -43.0556 72 -43.1116
E-fermi : -5.2052 XC(G=0): -1.0398 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0556 2.00000
2 -25.0074 2.00000
3 -24.4878 2.00000
4 -24.4644 2.00000
5 -24.1616 2.00000
6 -24.0822 2.00000
7 -23.6483 2.00000
8 -23.5560 2.00000
9 -20.5383 2.00000
10 -20.5294 2.00000
11 -20.3460 2.00000
12 -20.3336 2.00000
13 -19.5710 2.00000
14 -19.5495 2.00000
15 -17.2974 2.00000
16 -17.2387 2.00000
17 -16.8010 2.00000
18 -16.7088 2.00000
19 -16.4014 2.00000
20 -16.2791 2.00000
21 -13.7094 2.00000
22 -13.6016 2.00000
23 -13.3665 2.00000
24 -13.2567 2.00000
25 -12.8192 2.00000
26 -12.7648 2.00000
27 -12.5404 2.00000
28 -12.5082 2.00000
29 -12.2810 2.00000
30 -12.1630 2.00000
31 -11.7175 2.00000
32 -11.6423 2.00000
33 -11.4843 2.00000
34 -11.3654 2.00000
35 -11.3133 2.00000
36 -11.3123 2.00000
37 -10.5606 2.00000
38 -10.5327 2.00000
39 -10.2567 2.00000
40 -10.1849 2.00000
41 -10.0038 2.00000
42 -9.9362 2.00000
43 -9.8413 2.00000
44 -9.7954 2.00000
45 -9.6612 2.00000
46 -9.6346 2.00000
47 -9.5681 2.00000
48 -9.5147 2.00000
49 -9.4715 2.00000
50 -9.3809 2.00000
51 -9.2662 2.00000
52 -9.1687 2.00000
53 -9.1579 2.00000
54 -9.0953 2.00000
55 -9.0785 2.00000
56 -8.9605 2.00000
57 -8.7932 2.00000
58 -8.7295 2.00000
59 -8.6506 2.00000
60 -8.6257 2.00000
61 -8.4888 2.00000
62 -8.4651 2.00000
63 -8.2445 2.00000
64 -8.2052 2.00000
65 -8.0816 2.00000
66 -8.0757 2.00000
67 -7.9283 2.00000
68 -7.9237 2.00000
69 -7.8386 2.00000
70 -7.8084 2.00000
71 -7.5491 2.00000
72 -7.4695 2.00000
73 -7.4523 2.00000
74 -7.3552 2.00000
75 -7.2066 2.00000
76 -7.1027 2.00000
77 -7.0685 2.00000
78 -7.0403 2.00000
79 -6.8828 2.00000
80 -6.8573 2.00000
81 -6.7752 2.00000
82 -6.7424 2.00000
83 -6.7030 2.00000
84 -6.5839 2.00000
85 -6.1043 2.00000
86 -6.0491 2.00000
87 -5.9737 2.00000
88 -5.9132 2.00001
89 -5.4110 2.05576
90 -5.4088 2.05382
91 -5.3640 1.97705
92 -5.3434 1.91337
93 -0.8374 -0.00000
94 -0.7658 -0.00000
95 -0.3764 -0.00000
96 -0.3506 -0.00000
97 -0.2096 -0.00000
98 -0.1159 -0.00000
99 -0.0648 -0.00000
100 -0.0409 -0.00000
101 0.1421 0.00000
102 0.2381 0.00000
103 0.2841 0.00000
104 0.3305 0.00000
105 0.3722 0.00000
106 0.4042 0.00000
107 0.5108 0.00000
108 0.5219 0.00000
109 0.5405 0.00000
110 0.5970 0.00000
111 0.6311 0.00000
112 0.6548 0.00000
113 0.6726 0.00000
114 0.6935 0.00000
115 0.7472 0.00000
116 0.7574 0.00000
117 0.7999 0.00000
118 0.8121 0.00000
119 0.8276 0.00000
120 0.8394 0.00000
121 0.9021 0.00000
122 0.9143 0.00000
123 0.9242 0.00000
124 1.0304 0.00000
125 1.0453 0.00000
126 1.0810 0.00000
127 1.0928 0.00000
128 1.1142 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 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.106 0.203 -0.043 0.016 0.032 -0.007
-3.074 1.331 -0.080 -0.160 0.039 -0.009 -0.018 0.004
0.106 -0.080 1.590 0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.043 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5049.67799 3574.18569 5159.00580 603.41223 -445.31040 1354.02401
Hartree 7052.43264 5698.58573 7387.88180 502.83780 -373.93619 1314.40690
E(xc) -723.82171 -724.00446 -723.83493 0.28091 -0.29617 -0.12527
Local -14095.21611-11260.32790-14513.86379 -1098.64712 797.31753 -2671.00198
n-local -65.52816 -63.03967 -64.74629 0.08475 -0.26295 -1.36451
augment 11.03855 10.17088 10.07947 -0.31391 1.47324 -0.01756
Kinetic 2747.17216 2740.44431 2721.58847 -7.64645 20.62525 4.17003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4818975 -11.2226631 -11.1267239 0.0082074 -0.3896978 0.0916107
in kB -2.0440040 -1.9978552 -1.9807761 0.0014611 -0.0693739 0.0163085
external PRESSURE = -2.0075451 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 -.317E+02 -.106E+03 -.899E+02 0.303E+02 0.103E+03 -.114E+01 0.142E+01 0.332E+01 0.224E-03 -.541E-04 0.202E-03
0.529E+02 0.182E+03 0.253E+02 -.526E+02 -.179E+03 -.250E+02 -.302E+00 -.304E+01 -.312E+00 0.243E-03 0.415E-04 0.185E-03
0.150E+03 0.112E+03 0.244E+02 -.148E+03 -.109E+03 -.241E+02 -.174E+01 -.253E+01 -.269E+00 0.744E-04 -.117E-05 0.335E-04
-.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.275E+01 -.192E+00 0.253E+01 -.701E-05 0.194E-03 -.157E-04
0.868E+02 -.525E+02 -.861E+02 -.839E+02 0.519E+02 0.849E+02 -.292E+01 0.574E+00 0.122E+01 -.412E-03 0.279E-03 -.799E-04
0.576E+02 -.146E+03 -.600E+02 -.554E+02 0.144E+03 0.586E+02 -.217E+01 0.170E+01 0.144E+01 -.144E-03 -.203E-05 0.670E-04
0.779E+02 0.535E+02 -.269E+01 -.802E+02 -.554E+02 0.110E+01 0.225E+01 0.188E+01 0.156E+01 0.379E-03 -.210E-04 0.399E-03
0.111E+03 0.223E+02 -.200E+02 -.112E+03 -.252E+02 0.218E+02 0.165E+00 0.292E+01 -.177E+01 0.146E-03 -.664E-04 0.750E-04
-.307E+02 -.160E+03 0.257E+02 0.324E+02 0.162E+03 -.268E+02 -.168E+01 -.245E+01 0.113E+01 0.295E-03 -.662E-03 0.514E-03
-.601E+02 0.938E+02 0.726E+02 0.617E+02 -.949E+02 -.737E+02 -.157E+01 0.105E+01 0.105E+01 -.100E-02 0.129E-03 0.269E-03
0.898E+01 0.161E+03 -.743E+02 -.918E+01 -.163E+03 0.756E+02 0.198E+00 0.211E+01 -.123E+01 -.323E-03 0.893E-03 0.171E-03
-.229E+02 -.489E+02 -.488E+02 0.212E+02 0.516E+02 0.490E+02 0.166E+01 -.267E+01 -.175E+00 -.150E-03 0.322E-03 -.352E-03
-.347E+02 -.867E+02 -.558E+02 0.326E+02 0.862E+02 0.583E+02 0.208E+01 0.474E+00 -.249E+01 -.335E-04 0.498E-04 -.336E-04
-.201E+03 0.100E+03 0.489E+02 0.203E+03 -.103E+03 -.505E+02 -.199E+01 0.230E+01 0.160E+01 0.527E-03 0.475E-03 -.352E-03
0.590E+02 0.941E+02 0.859E+02 -.609E+02 -.944E+02 -.876E+02 0.182E+01 0.398E+00 0.177E+01 -.694E-03 0.976E-04 -.347E-03
0.820E+02 0.109E+03 -.971E+02 -.834E+02 -.109E+03 0.990E+02 0.146E+01 0.227E+00 -.189E+01 -.948E-03 -.140E-03 -.217E-03
-.920E+02 -.575E+02 0.262E+03 0.127E+03 0.527E+02 -.274E+03 -.354E+02 0.479E+01 0.114E+02 0.232E-03 -.972E-04 0.220E-03
0.637E+02 -.543E+02 -.983E+02 -.703E+02 0.511E+02 0.115E+03 0.659E+01 0.322E+01 -.169E+02 0.774E-03 -.281E-03 0.702E-03
0.591E+02 -.110E+03 0.243E+03 -.254E+02 0.101E+03 -.242E+03 -.337E+02 0.957E+01 -.981E+00 0.178E-03 -.101E-03 -.285E-04
0.225E+03 -.229E+03 -.563E+02 -.209E+03 0.263E+03 0.493E+02 -.163E+02 -.337E+02 0.691E+01 0.104E-03 -.138E-03 0.180E-03
-.187E+02 0.255E+02 0.287E+03 0.333E+01 -.544E+02 -.305E+03 0.154E+02 0.289E+02 0.183E+02 -.265E-03 0.137E-03 -.402E-03
-.196E+03 0.449E+02 -.861E+02 0.202E+03 -.429E+02 0.101E+03 -.612E+01 -.202E+01 -.148E+02 0.158E-03 0.771E-03 -.345E-03
-.864E+02 -.110E+03 0.250E+03 0.778E+02 0.762E+02 -.255E+03 0.854E+01 0.336E+02 0.563E+01 -.621E-04 -.581E-05 -.151E-03
-.300E+03 -.175E+03 -.275E+02 0.326E+03 0.162E+03 0.308E+01 -.260E+02 0.124E+02 0.245E+02 -.379E-04 -.605E-04 -.122E-04
-.183E+02 0.449E+02 -.810E+01 0.184E+02 -.463E+02 0.871E+01 -.971E-01 0.132E+01 -.586E+00 -.252E-03 0.121E-03 0.577E-03
0.905E+02 0.421E+02 -.200E+03 -.893E+02 -.578E+02 0.203E+03 -.129E+01 0.157E+02 -.365E+01 0.621E-04 -.172E-03 -.244E-03
-.132E+02 -.119E+03 0.594E+02 -.101E+00 0.118E+03 -.636E+02 0.133E+02 0.324E+00 0.439E+01 -.914E-03 -.274E-03 0.139E-04
-.294E+02 0.122E+03 0.947E+00 0.284E+02 -.123E+03 -.642E+00 0.102E+01 0.493E+00 -.313E+00 -.289E-03 0.237E-03 -.375E-03
-.588E+02 0.767E+02 -.208E+03 0.452E+02 -.823E+02 0.215E+03 0.136E+02 0.545E+01 -.662E+01 0.337E-03 0.257E-03 0.877E-04
-.679E+02 0.179E+03 0.978E+02 0.545E+02 -.179E+03 -.103E+03 0.135E+02 0.476E+00 0.515E+01 -.198E-04 -.131E-03 -.156E-03
0.426E+02 0.268E+02 -.722E+02 -.442E+02 -.295E+02 0.765E+02 0.165E+01 0.262E+01 -.424E+01 0.548E-04 -.513E-05 0.536E-04
0.716E+01 -.740E+02 -.421E+02 -.601E+01 0.789E+02 0.438E+02 -.114E+01 -.486E+01 -.175E+01 0.546E-04 -.217E-04 0.504E-04
0.438E+02 -.495E+02 0.758E+02 -.499E+02 0.532E+02 -.797E+02 0.609E+01 -.366E+01 0.382E+01 -.188E-04 0.168E-04 -.210E-04
0.255E+02 0.628E+02 -.497E+02 -.263E+02 -.651E+02 0.545E+02 0.739E+00 0.229E+01 -.481E+01 0.691E-04 0.212E-04 0.590E-04
-.374E+02 0.601E+02 0.333E+02 0.420E+02 -.620E+02 -.352E+02 -.464E+01 0.192E+01 0.196E+01 0.618E-04 0.147E-04 0.469E-04
0.484E+02 0.580E+02 0.409E+02 -.523E+02 -.597E+02 -.442E+02 0.386E+01 0.169E+01 0.328E+01 0.378E-04 -.470E-05 0.112E-04
0.708E+02 0.137E+02 0.470E+02 -.747E+02 -.131E+02 -.507E+02 0.387E+01 -.605E+00 0.369E+01 0.145E-04 0.311E-05 -.714E-05
0.559E+02 0.401E+02 -.476E+02 -.582E+02 -.418E+02 0.521E+02 0.231E+01 0.175E+01 -.451E+01 0.204E-04 0.414E-05 0.304E-04
0.247E+01 0.681E+02 0.275E+02 0.741E+00 -.721E+02 -.292E+02 -.320E+01 0.399E+01 0.175E+01 0.345E-04 -.417E-05 0.156E-05
0.636E+02 -.618E+02 0.919E+02 -.682E+02 0.659E+02 -.975E+02 0.460E+01 -.415E+01 0.557E+01 0.182E-04 -.951E-05 -.224E-04
0.113E+03 0.164E+01 -.434E+02 -.120E+03 -.367E+01 0.467E+02 0.746E+01 0.202E+01 -.321E+01 -.188E-04 -.278E-04 0.477E-04
-.140E+02 -.348E+02 0.478E+02 0.151E+02 0.357E+02 -.507E+02 -.104E+01 -.897E+00 0.285E+01 0.179E-04 -.897E-04 0.131E-03
0.684E+01 -.624E+02 -.270E+02 -.695E+01 0.649E+02 0.289E+02 0.100E+00 -.245E+01 -.190E+01 0.304E-04 -.175E-03 0.329E-04
-.166E+02 0.414E+02 -.824E+01 0.181E+02 -.435E+02 0.983E+01 -.147E+01 0.218E+01 -.157E+01 -.248E-03 0.101E-03 -.271E-04
-.873E+01 0.224E+02 0.552E+02 0.883E+01 -.231E+02 -.583E+02 -.945E-01 0.722E+00 0.301E+01 -.127E-03 0.528E-04 0.129E-03
0.243E+02 0.595E+02 -.114E+01 -.262E+02 -.615E+02 -.106E+00 0.192E+01 0.204E+01 0.126E+01 0.548E-04 0.187E-03 0.829E-04
-.185E+02 0.434E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.245E+01 0.146E+01 -.123E+01 -.194E-03 0.173E-03 -.682E-04
0.850E+02 -.182E+02 -.248E+02 -.916E+02 0.204E+02 0.236E+02 0.670E+01 -.215E+01 0.122E+01 0.487E-03 -.152E-03 0.390E-04
-.186E+02 -.446E+02 -.776E+02 0.219E+02 0.489E+02 0.823E+02 -.328E+01 -.435E+01 -.469E+01 -.223E-03 -.300E-03 -.376E-03
-.448E+02 -.392E+02 0.675E+02 0.497E+02 0.415E+02 -.727E+02 -.479E+01 -.226E+01 0.504E+01 -.137E-03 -.358E-04 0.244E-04
-.536E+01 -.542E+02 -.592E+02 0.648E+01 0.574E+02 0.654E+02 -.115E+01 -.324E+01 -.625E+01 -.153E-03 -.625E-04 -.311E-04
-.199E+02 -.102E+02 -.855E+02 0.194E+02 0.103E+02 0.907E+02 0.492E+00 -.105E+00 -.524E+01 -.121E-04 0.538E-04 0.285E-04
-.926E+02 0.159E+02 -.715E+01 0.975E+02 -.177E+02 0.625E+01 -.489E+01 0.178E+01 0.917E+00 0.187E-04 0.354E-04 -.138E-04
-.350E+02 -.620E+02 0.746E+02 0.380E+02 0.688E+02 -.776E+02 -.301E+01 -.682E+01 0.297E+01 -.925E-04 -.125E-03 0.100E-04
0.168E+02 -.399E+01 -.799E+02 -.168E+02 0.307E+01 0.852E+02 0.112E+00 0.925E+00 -.529E+01 -.102E-03 0.813E-04 0.234E-04
0.461E+02 0.258E+02 0.704E+01 -.493E+02 -.295E+02 -.935E+01 0.323E+01 0.367E+01 0.229E+01 -.156E-03 0.562E-04 -.474E-04
0.426E+02 -.630E+02 -.858E+01 -.447E+02 0.678E+02 0.773E+01 0.218E+01 -.478E+01 0.843E+00 -.992E-04 0.398E-04 -.113E-04
0.119E+02 -.814E+02 0.138E+02 -.121E+02 0.864E+02 -.159E+02 0.186E+00 -.496E+01 0.208E+01 -.288E-04 -.371E-04 0.192E-04
0.429E+01 -.348E+02 -.733E+02 -.399E+01 0.354E+02 0.787E+02 -.301E+00 -.544E+00 -.532E+01 -.322E-04 -.448E-05 0.212E-04
0.628E+02 -.137E+02 -.831E+00 -.675E+02 0.114E+02 -.208E+00 0.478E+01 0.231E+01 0.101E+01 -.332E-04 0.160E-06 0.135E-04
-.330E+02 -.887E+02 0.868E+02 0.348E+02 0.950E+02 -.918E+02 -.184E+01 -.632E+01 0.505E+01 -.141E-04 -.238E-04 -.209E-04
-.363E+02 -.879E+02 -.733E+02 0.366E+02 0.937E+02 0.791E+02 -.331E+00 -.582E+01 -.586E+01 -.908E-05 -.372E-04 -.606E-05
-.454E+02 0.149E+02 0.508E+02 0.462E+02 -.151E+02 -.538E+02 -.726E+00 0.162E+00 0.298E+01 0.875E-04 0.930E-04 -.971E-04
-.700E+02 0.257E+02 -.192E+02 0.723E+02 -.266E+02 0.209E+02 -.242E+01 0.867E+00 -.169E+01 0.163E-03 0.382E-04 -.368E-04
0.384E+02 0.420E+02 -.571E+00 -.410E+02 -.433E+02 0.154E+01 0.262E+01 0.131E+01 -.986E+00 -.219E-03 -.298E-04 -.202E-04
0.803E+01 0.238E+00 0.514E+02 -.857E+01 0.159E+01 -.539E+02 0.543E+00 -.180E+01 0.250E+01 -.127E-03 0.916E-04 -.119E-03
0.398E+02 -.296E+01 -.262E+02 -.421E+02 0.493E+01 0.264E+02 0.236E+01 -.197E+01 -.216E+00 -.268E-03 0.946E-04 -.272E-04
0.187E+02 0.566E+02 -.243E+02 -.197E+02 -.595E+02 0.247E+02 0.105E+01 0.288E+01 -.372E+00 -.171E-03 -.126E-03 -.281E-05
-.268E+02 -.585E+02 -.534E+02 0.281E+02 0.654E+02 0.549E+02 -.131E+01 -.692E+01 -.152E+01 0.992E-04 0.529E-03 0.139E-03
-.751E+02 0.562E+02 -.445E+02 0.808E+02 -.602E+02 0.460E+02 -.569E+01 0.405E+01 -.147E+01 0.428E-03 -.261E-03 0.129E-03
-.685E+02 0.118E+02 0.656E+02 0.735E+02 -.104E+02 -.704E+02 -.506E+01 -.147E+01 0.487E+01 0.175E-03 0.335E-04 -.181E-03
-.334E+02 0.841E+02 -.317E+02 0.353E+02 -.898E+02 0.360E+02 -.189E+01 0.559E+01 -.420E+01 0.577E-04 -.210E-03 0.104E-03
-----------------------------------------------------------------------------------------------
0.421E+02 -.608E+02 -.325E+02 -.284E-13 -.341E-12 0.355E-13 -.420E+02 0.608E+02 0.325E+02 -.232E-02 0.177E-02 0.674E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08521 10.58363 4.57134 0.051648 -0.011502 0.026200
7.62496 7.96406 3.85696 0.001204 -0.019190 -0.006599
3.72137 9.16293 3.10627 -0.010933 -0.006427 -0.005551
19.73306 12.75382 7.60801 -0.003837 0.002050 -0.007076
16.83021 11.57466 7.63686 -0.001151 0.007534 0.007432
18.22740 15.48698 7.58806 0.004808 0.016359 0.005482
7.69722 9.82778 3.94664 -0.057391 -0.033985 -0.025760
4.67810 10.74914 3.36671 0.016503 0.044565 0.004020
10.44460 10.82399 5.09693 -0.004775 0.078242 -0.035154
13.12229 9.53412 5.11794 0.007780 -0.024912 -0.014972
10.87450 8.48681 6.96075 0.002300 -0.088123 0.074500
18.55028 11.46325 6.90464 -0.003120 0.007714 0.025183
19.66289 14.48327 6.92400 0.028392 0.014298 -0.003170
19.46204 8.41473 6.84972 0.014090 -0.014465 0.010672
17.50459 6.39330 5.77555 -0.065822 0.032385 0.096246
17.35289 7.27685 8.70269 0.074855 0.028411 0.038026
8.06157 10.46143 2.46353 0.039442 0.003951 0.024856
8.90861 10.23267 4.99509 -0.024054 -0.000820 0.030525
5.39883 11.26307 1.94331 0.012544 -0.005111 0.060893
3.62569 11.96846 3.80454 0.106886 0.012471 -0.078751
18.47804 11.61737 5.25967 -0.003238 0.053581 -0.041206
19.16113 9.97598 7.27336 -0.018222 -0.036089 0.008754
19.58375 14.24451 5.26832 -0.062955 0.020201 -0.020704
21.07757 15.33779 7.15943 -0.028697 0.012036 0.069268
11.49169 9.58019 5.73211 -0.002570 -0.049951 0.023744
9.98583 9.22765 8.24389 -0.073080 -0.001338 -0.085141
13.79977 11.11740 5.21133 -0.054845 0.065421 0.242974
18.09690 7.37236 7.10800 -0.017626 -0.007684 -0.009004
18.39919 7.66864 10.01477 -0.004352 -0.088048 -0.049671
18.54033 5.13370 5.21223 0.054067 0.050565 -0.134700
5.73167 10.02549 5.45561 0.014389 -0.015129 -0.001940
6.32244 11.60276 4.92547 0.006254 0.010321 -0.013748
7.30690 10.90080 2.02027 -0.030687 -0.011136 -0.021899
7.46575 7.50327 4.84393 0.002384 0.019617 -0.012077
8.57497 7.57832 3.45616 -0.005667 -0.012181 0.002883
6.82090 7.62763 3.18376 0.010783 0.002179 0.013275
2.93010 9.29803 2.35410 -0.031845 -0.002258 -0.019146
3.24778 8.81773 4.03816 -0.007088 -0.006279 0.015876
4.37990 8.35603 2.75284 0.019131 -0.006136 0.000265
4.84279 11.74035 1.30865 -0.026410 0.019661 -0.029892
2.77087 11.70661 4.17271 -0.114886 -0.016640 0.042405
10.94574 11.23778 3.75726 0.016999 -0.004573 -0.013187
10.39070 11.99938 6.01322 -0.009848 0.005759 0.015235
13.83047 8.46913 5.89316 0.006015 0.005267 0.022527
13.17470 9.19353 3.66756 0.005350 -0.010337 -0.055822
9.93492 7.50183 6.34592 0.024759 0.033098 0.013815
12.05957 7.79557 7.54992 -0.048378 0.037019 -0.018544
9.03474 9.54771 8.06375 0.058400 -0.027097 0.019506
10.45082 9.85433 8.89630 0.023330 0.015794 0.020537
14.47236 11.42399 4.51842 0.121561 0.030468 -0.145946
13.97431 11.57282 6.10696 -0.031790 -0.067169 -0.077229
19.62194 12.78529 8.70533 0.009652 0.008600 0.004198
20.75531 12.38561 7.40658 -0.005944 -0.025026 0.020923
18.85161 12.45874 4.92109 -0.002457 -0.032223 0.017696
16.81888 11.38997 8.72184 0.038858 0.000935 -0.004587
16.17260 10.82708 7.16607 0.030841 -0.002076 -0.013375
16.38770 12.56772 7.45979 0.013728 0.001036 -0.006831
18.20030 16.49938 7.15774 0.000291 0.005218 -0.029106
18.30475 15.59426 8.68152 0.001300 0.001591 0.022747
17.26003 15.00737 7.37912 0.000535 -0.018548 -0.029504
19.79890 14.99952 4.69734 0.002576 -0.017885 0.008778
21.08749 16.01498 7.85460 -0.004934 -0.050921 -0.039844
19.80854 8.31275 5.39868 0.005963 0.016439 0.000907
20.63569 7.99333 7.67201 -0.035164 0.018836 -0.011252
16.24577 5.76377 6.27411 0.024259 0.014784 -0.012970
17.26103 7.24940 4.58382 0.003358 0.032947 -0.023738
16.21781 8.24046 8.80323 -0.020183 0.004766 -0.010059
16.86444 5.87792 8.87009 0.007887 -0.012062 0.008916
18.59371 8.64560 10.21635 0.012988 0.031550 0.020729
19.21813 7.09548 10.21169 -0.047318 0.043217 -0.010826
19.26810 5.34520 4.53236 -0.031274 -0.013343 0.025666
18.81467 4.35859 5.80694 0.014430 -0.070218 0.073323
-----------------------------------------------------------------------------------
total drift: 0.023837 -0.034161 -0.020792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5106537268 eV
energy without entropy= -383.5602709518 energy(sigma->0) = -383.52719280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.672 1.506 0.017 2.194
4 0.671 1.492 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.317 1.949
9 0.677 0.963 0.268 1.908
10 0.679 0.986 0.240 1.904
11 0.679 0.979 0.234 1.892
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.273 1.911
15 0.678 0.982 0.236 1.896
16 0.680 0.978 0.235 1.893
17 1.243 2.950 0.010 4.204
18 1.235 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.011 4.200
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.942 0.010 4.198
25 0.974 2.196 0.006 3.176
26 0.964 2.231 0.014 3.209
27 0.963 2.238 0.014 3.215
28 0.975 2.193 0.006 3.174
29 0.962 2.238 0.014 3.214
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.166
51 0.160 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 695.419
User time (sec): 622.482
System time (sec): 72.937
Elapsed time (sec): 698.149
Maximum memory used (kb): 1304996.
Average memory used (kb): N/A
Minor page faults: 398742
Major page faults: 0
Voluntary context switches: 12898