iterations/neb0_image01_iter74_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 13:58:26
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 0.306- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.88
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.348 0.542 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.723 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.334- 9 1.65 7 1.66
19 0.180 0.564 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.67
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72
27 0.459 0.557 0.347- 50 1.01 51 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.73
30 0.618 0.256 0.348- 72 1.02 71 1.03 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.329- 1 1.11
33 0.243 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.50
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.48
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.492 0.593- 26 1.01
50 0.482 0.571 0.301- 27 1.01
51 0.465 0.579 0.407- 27 1.03
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.01
70 0.641 0.355 0.680- 29 1.01
71 0.643 0.267 0.303- 30 1.03
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202710590 0.529142550 0.305516830
0.254394570 0.398671740 0.256843870
0.124159860 0.457999130 0.206902890
0.657718480 0.636983680 0.507057700
0.561102100 0.578897830 0.508445050
0.607721230 0.773949340 0.506670430
0.256405540 0.491842040 0.263573810
0.155963880 0.537651220 0.224780150
0.347955370 0.541530880 0.339769980
0.437185510 0.476852410 0.340802970
0.362265070 0.424013390 0.464602150
0.618194200 0.572926660 0.459431760
0.655332460 0.723494390 0.461902780
0.648539050 0.420225030 0.455679430
0.583581190 0.318947010 0.385278230
0.578403970 0.364454760 0.579507800
0.269008370 0.524869620 0.165623540
0.296441690 0.512214700 0.334454410
0.180190100 0.563534000 0.130202100
0.120366430 0.598705730 0.252036320
0.615885280 0.581090550 0.349758250
0.638056980 0.498108710 0.483935030
0.651298230 0.712493310 0.351575580
0.702797500 0.765026190 0.477785740
0.382701340 0.478400140 0.381816450
0.333137760 0.461987470 0.549520430
0.459414760 0.556628810 0.346694260
0.603208930 0.368290880 0.474094310
0.613750330 0.383583450 0.667236580
0.618372260 0.256195110 0.347760360
0.190981020 0.500645760 0.364046980
0.210488600 0.580139220 0.329354660
0.243483240 0.545185290 0.135036250
0.249206580 0.375906890 0.322691540
0.286090600 0.379650310 0.230156600
0.227623230 0.381775560 0.212210800
0.097622420 0.464320760 0.156772940
0.108594590 0.440374710 0.269199680
0.146558900 0.418055580 0.183367150
0.161737010 0.586670070 0.087236270
0.092239380 0.586307780 0.277664260
0.364517080 0.561521590 0.249926510
0.346618700 0.600252050 0.401062180
0.461095130 0.424229300 0.393326880
0.439215550 0.459588170 0.243625770
0.330956090 0.375243260 0.423875200
0.401684870 0.390106760 0.503487830
0.301385010 0.478221270 0.538491330
0.348924980 0.492427090 0.593421430
0.482074830 0.571378160 0.300798980
0.465137740 0.578798250 0.407442590
0.653729560 0.638514100 0.580172910
0.691755300 0.618085260 0.494528800
0.628321060 0.623335250 0.327758130
0.561217820 0.569125210 0.580632880
0.539135050 0.541809720 0.476636110
0.546590430 0.628779030 0.497287190
0.606913020 0.824421130 0.477198020
0.609892640 0.779401990 0.579730040
0.575616350 0.749687990 0.491546420
0.659328310 0.749922790 0.313550300
0.703178790 0.799999960 0.522906180
0.660140090 0.415350590 0.359099820
0.687639440 0.399848170 0.510617820
0.541778230 0.287193050 0.418050570
0.575437590 0.362027430 0.305497980
0.541097220 0.413516550 0.586481490
0.561588690 0.294887290 0.591838900
0.620140260 0.431939870 0.681875930
0.640657310 0.354512100 0.680350470
0.643127030 0.267217410 0.302956860
0.627895050 0.218219570 0.388636360
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)
0.20271059 0.52914255 0.30551683
0.25439457 0.39867174 0.25684387
0.12415986 0.45799913 0.20690289
0.65771848 0.63698368 0.50705770
0.56110210 0.57889783 0.50844505
0.60772123 0.77394934 0.50667043
0.25640554 0.49184204 0.26357381
0.15596388 0.53765122 0.22478015
0.34795537 0.54153088 0.33976998
0.43718551 0.47685241 0.34080297
0.36226507 0.42401339 0.46460215
0.61819420 0.57292666 0.45943176
0.65533246 0.72349439 0.46190278
0.64853905 0.42022503 0.45567943
0.58358119 0.31894701 0.38527823
0.57840397 0.36445476 0.57950780
0.26900837 0.52486962 0.16562354
0.29644169 0.51221470 0.33445441
0.18019010 0.56353400 0.13020210
0.12036643 0.59870573 0.25203632
0.61588528 0.58109055 0.34975825
0.63805698 0.49810871 0.48393503
0.65129823 0.71249331 0.35157558
0.70279750 0.76502619 0.47778574
0.38270134 0.47840014 0.38181645
0.33313776 0.46198747 0.54952043
0.45941476 0.55662881 0.34669426
0.60320893 0.36829088 0.47409431
0.61375033 0.38358345 0.66723658
0.61837226 0.25619511 0.34776036
0.19098102 0.50064576 0.36404698
0.21048860 0.58013922 0.32935466
0.24348324 0.54518529 0.13503625
0.24920658 0.37590689 0.32269154
0.28609060 0.37965031 0.23015660
0.22762323 0.38177556 0.21221080
0.09762242 0.46432076 0.15677294
0.10859459 0.44037471 0.26919968
0.14655890 0.41805558 0.18336715
0.16173701 0.58667007 0.08723627
0.09223938 0.58630778 0.27766426
0.36451708 0.56152159 0.24992651
0.34661870 0.60025205 0.40106218
0.46109513 0.42422930 0.39332688
0.43921555 0.45958817 0.24362577
0.33095609 0.37524326 0.42387520
0.40168487 0.39010676 0.50348783
0.30138501 0.47822127 0.53849133
0.34892498 0.49242709 0.59342143
0.48207483 0.57137816 0.30079898
0.46513774 0.57879825 0.40744259
0.65372956 0.63851410 0.58017291
0.69175530 0.61808526 0.49452880
0.62832106 0.62333525 0.32775813
0.56121782 0.56912521 0.58063288
0.53913505 0.54180972 0.47663611
0.54659043 0.62877903 0.49728719
0.60691302 0.82442113 0.47719802
0.60989264 0.77940199 0.57973004
0.57561635 0.74968799 0.49154642
0.65932831 0.74992279 0.31355030
0.70317879 0.79999996 0.52290618
0.66014009 0.41535059 0.35909982
0.68763944 0.39984817 0.51061782
0.54177823 0.28719305 0.41805057
0.57543759 0.36202743 0.30549798
0.54109722 0.41351655 0.58648149
0.56158869 0.29488729 0.59183890
0.62014026 0.43193987 0.68187593
0.64065731 0.35451210 0.68035047
0.64312703 0.26721741 0.30295686
0.62789505 0.21821957 0.38863636
position of ions in cartesian coordinates (Angst):
6.08131770 10.58285100 4.58275245
7.63183710 7.97343480 3.85265805
3.72479580 9.15998260 3.10354335
19.73155440 12.73967360 7.60586550
16.83306300 11.57795660 7.62667575
18.23163690 15.47898680 7.60005645
7.69216620 9.83684080 3.95360715
4.67891640 10.75302440 3.37170225
10.43866110 10.83061760 5.09654970
13.11556530 9.53704820 5.11204455
10.86795210 8.48026780 6.96903225
18.54582600 11.45853320 6.89147640
19.65997380 14.46988780 6.92854170
19.45617150 8.40450060 6.83519145
17.50743570 6.37894020 5.77917345
17.35211910 7.28909520 8.69261700
8.07025110 10.49739240 2.48435310
8.89325070 10.24429400 5.01681615
5.40570300 11.27068000 1.95303150
3.61099290 11.97411460 3.78054480
18.47655840 11.62181100 5.24637375
19.14170940 9.96217420 7.25902545
19.53894690 14.24986620 5.27363370
21.08392500 15.30052380 7.16678610
11.48104020 9.56800280 5.72724675
9.99413280 9.23974940 8.24280645
13.78244280 11.13257620 5.20041390
18.09626790 7.36581760 7.11141465
18.41250990 7.67166900 10.00854870
18.55116780 5.12390220 5.21640540
5.72943060 10.01291520 5.46070470
6.31465800 11.60278440 4.94031990
7.30449720 10.90370580 2.02554375
7.47619740 7.51813780 4.84037310
8.58271800 7.59300620 3.45234900
6.82869690 7.63551120 3.18316200
2.92867260 9.28641520 2.35159410
3.25783770 8.80749420 4.03799520
4.39676700 8.36111160 2.75050725
4.85211030 11.73340140 1.30854405
2.76718140 11.72615560 4.16496390
10.93551240 11.23043180 3.74889765
10.39856100 12.00504100 6.01593270
13.83285390 8.48458600 5.89990320
13.17646650 9.19176340 3.65438655
9.92868270 7.50486520 6.35812800
12.05054610 7.80213520 7.55231745
9.04155030 9.56442540 8.07736995
10.46774940 9.84854180 8.90132145
14.46224490 11.42756320 4.51198470
13.95413220 11.57596500 6.11163885
19.61188680 12.77028200 8.70259365
20.75265900 12.36170520 7.41793200
18.84963180 12.46670500 4.91637195
16.83653460 11.38250420 8.70949320
16.17405150 10.83619440 7.14954165
16.39771290 12.57558060 7.45930785
18.20739060 16.48842260 7.15797030
18.29677920 15.58803980 8.69595060
17.26849050 14.99375980 7.37319630
19.77984930 14.99845580 4.70325450
21.09536370 15.99999920 7.84359270
19.80420270 8.30701180 5.38649730
20.62918320 7.99696340 7.65926730
16.25334690 5.74386100 6.27075855
17.26312770 7.24054860 4.58246970
16.23291660 8.27033100 8.79722235
16.84766070 5.89774580 8.87758350
18.60420780 8.63879740 10.22813895
19.21971930 7.09024200 10.20525705
19.29381090 5.34434820 4.54435290
18.83685150 4.36439140 5.82954540
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2382
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) : 0.1446868E+04 (-0.4418956E+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 = 13793.42314303
-Hartree energ DENC = -19312.81735832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67900879
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02449191
eigenvalues EBANDS = -1103.29145974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.86777785 eV
energy without entropy = 1446.84328594 energy(sigma->0) = 1446.85961388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222761E+04 (-0.1145727E+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 = 13793.42314303
-Hartree energ DENC = -19312.81735832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67900879
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03538211
eigenvalues EBANDS = -2326.06349916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.10662863 eV
energy without entropy = 224.07124653 energy(sigma->0) = 224.09483460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871219E+03 (-0.5836762E+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 = 13793.42314303
-Hartree energ DENC = -19312.81735832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67900879
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03252857
eigenvalues EBANDS = -2913.18254915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.01527489 eV
energy without entropy = -363.04780346 energy(sigma->0) = -363.02611775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7044988E+02 (-0.7017662E+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 = 13793.42314303
-Hartree energ DENC = -19312.81735832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67900879
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03984066
eigenvalues EBANDS = -2983.63973840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46515205 eV
energy without entropy = -433.50499271 energy(sigma->0) = -433.47843227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574048E+01 (-0.1571547E+01)
number of electron 184.0000075 magnetization
augmentation part 8.2862666 magnetization
Broyden mixing:
rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -19312.81735832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67900879
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03998249
eigenvalues EBANDS = -2985.21392868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03920051 eV
energy without entropy = -435.07918299 energy(sigma->0) = -435.05252800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596252E+02 (-0.1480570E+02)
number of electron 184.0000057 magnetization
augmentation part 6.3923858 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -19741.40900307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99243442
PAW double counting = 10112.29601928 -9966.80189985
entropy T*S EENTRO = 0.05364845
eigenvalues EBANDS = -2530.87273149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07668364 eV
energy without entropy = -389.13033209 energy(sigma->0) = -389.09456646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459815E+01 (-0.1374966E+01)
number of electron 184.0000054 magnetization
augmentation part 6.0990964 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -19884.09629681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19915819
PAW double counting = 14993.47432942 -14848.69825263
entropy T*S EENTRO = 0.03359954
eigenvalues EBANDS = -2392.19425510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61686877 eV
energy without entropy = -385.65046831 energy(sigma->0) = -385.62806862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479731E+01 (-0.2159976E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1946373 magnetization
Broyden mixing:
rms(total) = 0.43642E+00 rms(broyden)= 0.43634E+00
rms(prec ) = 0.45602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2595 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -19956.80223967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17217005
PAW double counting = 17190.55498479 -17045.98679599
entropy T*S EENTRO = 0.04952914
eigenvalues EBANDS = -2321.78963449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13713756 eV
energy without entropy = -384.18666669 energy(sigma->0) = -384.15364727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5441845E+00 (-0.1487922E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1679292 magnetization
Broyden mixing:
rms(total) = 0.15014E+00 rms(broyden)= 0.14995E+00
rms(prec ) = 0.16961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.2722 1.1053 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20039.03411726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34971545
PAW double counting = 18864.54084982 -18720.27777982
entropy T*S EENTRO = 0.04081113
eigenvalues EBANDS = -2242.87728105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59295311 eV
energy without entropy = -383.63376424 energy(sigma->0) = -383.60655682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5656380E-01 (-0.6601054E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1609937 magnetization
Broyden mixing:
rms(total) = 0.11403E+00 rms(broyden)= 0.11377E+00
rms(prec ) = 0.13111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.3149 1.0629 1.0629 0.7348 0.7348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20055.15401598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76821136
PAW double counting = 18923.32326793 -18779.03168753
entropy T*S EENTRO = 0.04122123
eigenvalues EBANDS = -2227.14823496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53638931 eV
energy without entropy = -383.57761054 energy(sigma->0) = -383.55012972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4366361E-01 (-0.1955689E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1555901 magnetization
Broyden mixing:
rms(total) = 0.94458E-01 rms(broyden)= 0.94255E-01
rms(prec ) = 0.11200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.2899 1.2152 0.9068 0.8927 0.8927 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20064.58644964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01676426
PAW double counting = 18968.27500106 -18823.96536221
entropy T*S EENTRO = 0.04842416
eigenvalues EBANDS = -2217.94595195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49272570 eV
energy without entropy = -383.54114986 energy(sigma->0) = -383.50886708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1668483E-01 (-0.8971925E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1575350 magnetization
Broyden mixing:
rms(total) = 0.65994E-01 rms(broyden)= 0.65786E-01
rms(prec ) = 0.80524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.1353 1.7329 1.0576 1.0576 0.6925 0.6925 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20073.12936741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15211440
PAW double counting = 18960.67513811 -18816.33320856
entropy T*S EENTRO = 0.05139474
eigenvalues EBANDS = -2209.55696077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47604087 eV
energy without entropy = -383.52743560 energy(sigma->0) = -383.49317245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1787035E-01 (-0.1768205E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1542746 magnetization
Broyden mixing:
rms(total) = 0.56010E-01 rms(broyden)= 0.55929E-01
rms(prec ) = 0.69744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.1864 2.1864 1.1149 1.1149 0.8418 0.6552 0.6552 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20087.60796565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39654042
PAW double counting = 18938.49146668 -18794.10309166
entropy T*S EENTRO = 0.05229634
eigenvalues EBANDS = -2195.35226527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45817051 eV
energy without entropy = -383.51046686 energy(sigma->0) = -383.47560263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9999260E-02 (-0.4884502E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1507400 magnetization
Broyden mixing:
rms(total) = 0.60961E-01 rms(broyden)= 0.60751E-01
rms(prec ) = 0.71181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
2.4027 2.4027 1.1525 1.1525 0.9680 0.7153 0.7153 0.3712 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20104.54164525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68420853
PAW double counting = 18931.23973911 -18786.81489884
entropy T*S EENTRO = 0.05198005
eigenvalues EBANDS = -2178.73240348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44817125 eV
energy without entropy = -383.50015130 energy(sigma->0) = -383.46549794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1369721E-02 (-0.6675246E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1522142 magnetization
Broyden mixing:
rms(total) = 0.64378E-01 rms(broyden)= 0.64204E-01
rms(prec ) = 0.72795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.4788 2.4788 1.1012 1.1012 0.8552 0.8552 0.7583 0.4753 0.3539 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20112.61061982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79351921
PAW double counting = 18919.82913288 -18775.38614588
entropy T*S EENTRO = 0.05314683
eigenvalues EBANDS = -2170.79068338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44680153 eV
energy without entropy = -383.49994837 energy(sigma->0) = -383.46451714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1452807E-02 (-0.8695431E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1497771 magnetization
Broyden mixing:
rms(total) = 0.28786E-01 rms(broyden)= 0.28472E-01
rms(prec ) = 0.35754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
3.0795 2.5797 1.0952 1.0952 1.0516 0.7585 0.7585 0.5320 0.5320 0.3587
0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20117.33168157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85202110
PAW double counting = 18909.49251830 -18765.04390991
entropy T*S EENTRO = 0.04987974
eigenvalues EBANDS = -2166.12902502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44534873 eV
energy without entropy = -383.49522846 energy(sigma->0) = -383.46197531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2818951E-02 (-0.5398862E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1484438 magnetization
Broyden mixing:
rms(total) = 0.15575E-01 rms(broyden)= 0.15546E-01
rms(prec ) = 0.21163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
3.3461 2.5063 1.1848 1.1848 0.9711 0.9711 0.8422 0.8422 0.6975 0.4483
0.3525 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20128.00051382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98992936
PAW double counting = 18889.39403612 -18744.92735619
entropy T*S EENTRO = 0.04897803
eigenvalues EBANDS = -2155.61808981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44816768 eV
energy without entropy = -383.49714570 energy(sigma->0) = -383.46449369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1057156E-01 (-0.6282953E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1476417 magnetization
Broyden mixing:
rms(total) = 0.17637E-01 rms(broyden)= 0.17589E-01
rms(prec ) = 0.21125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
3.9528 2.4799 1.4877 1.4877 1.0154 1.0154 0.7413 0.7413 0.7462 0.7462
0.4516 0.3583 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20135.15663264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05011844
PAW double counting = 18881.84078945 -18737.37352902
entropy T*S EENTRO = 0.04963667
eigenvalues EBANDS = -2148.53397076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45873924 eV
energy without entropy = -383.50837590 energy(sigma->0) = -383.47528479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9885625E-02 (-0.2387869E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1478396 magnetization
Broyden mixing:
rms(total) = 0.98543E-02 rms(broyden)= 0.98470E-02
rms(prec ) = 0.11839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
4.6944 2.3791 2.3791 1.1088 1.0242 1.0242 0.7802 0.7802 0.8421 0.8421
0.6543 0.4533 0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20142.41619081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08616113
PAW double counting = 18868.72276911 -18724.24988133
entropy T*S EENTRO = 0.04968247
eigenvalues EBANDS = -2141.32601406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46862486 eV
energy without entropy = -383.51830733 energy(sigma->0) = -383.48518568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7009841E-02 (-0.1831343E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1479421 magnetization
Broyden mixing:
rms(total) = 0.71868E-02 rms(broyden)= 0.71571E-02
rms(prec ) = 0.84945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
5.2257 2.4666 2.4666 1.1236 0.9739 0.9739 1.0268 1.0268 0.7565 0.7565
0.7337 0.7337 0.4504 0.3568 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20146.07585157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10295576
PAW double counting = 18867.02546641 -18722.55282412
entropy T*S EENTRO = 0.04962977
eigenvalues EBANDS = -2137.68985957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47563470 eV
energy without entropy = -383.52526447 energy(sigma->0) = -383.49217796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5893679E-02 (-0.5876675E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1476535 magnetization
Broyden mixing:
rms(total) = 0.81171E-02 rms(broyden)= 0.81082E-02
rms(prec ) = 0.91697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
5.7226 2.7059 2.5680 1.3407 1.3407 0.7946 0.7946 0.9971 0.9155 0.9155
0.8297 0.8297 0.6874 0.4510 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20147.67563693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10225305
PAW double counting = 18869.80927301 -18725.33689253
entropy T*S EENTRO = 0.04945369
eigenvalues EBANDS = -2136.09482731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48152838 eV
energy without entropy = -383.53098207 energy(sigma->0) = -383.49801294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6306626E-02 (-0.3454470E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1474460 magnetization
Broyden mixing:
rms(total) = 0.23873E-02 rms(broyden)= 0.23580E-02
rms(prec ) = 0.31068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
6.7841 3.1340 2.3678 1.7704 1.2073 1.2073 0.9717 0.9717 0.8839 0.8839
0.7971 0.7971 0.7122 0.7122 0.4508 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20149.07340685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09975173
PAW double counting = 18876.17070762 -18731.69865802
entropy T*S EENTRO = 0.04955641
eigenvalues EBANDS = -2134.70063452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48783501 eV
energy without entropy = -383.53739141 energy(sigma->0) = -383.50435381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4163264E-02 (-0.2301123E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1474469 magnetization
Broyden mixing:
rms(total) = 0.25813E-02 rms(broyden)= 0.25694E-02
rms(prec ) = 0.29909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
7.0066 3.2593 2.3100 2.1176 1.1449 1.1449 1.0629 1.0629 0.8228 0.8228
0.8175 0.8175 0.8800 0.6971 0.6971 0.4506 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20149.87273422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09321463
PAW double counting = 18877.27286432 -18732.79941487
entropy T*S EENTRO = 0.04949784
eigenvalues EBANDS = -2133.90027460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49199827 eV
energy without entropy = -383.54149611 energy(sigma->0) = -383.50849755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1977270E-02 (-0.7181143E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1474361 magnetization
Broyden mixing:
rms(total) = 0.17320E-02 rms(broyden)= 0.17298E-02
rms(prec ) = 0.20611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
7.4526 3.9406 2.3532 2.3532 1.3234 1.3234 1.1324 1.1324 0.9794 0.9794
0.8067 0.8067 0.8618 0.8618 0.6895 0.6895 0.4506 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.05591404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09092862
PAW double counting = 18878.20207823 -18733.72854280
entropy T*S EENTRO = 0.04958961
eigenvalues EBANDS = -2133.71696380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49397554 eV
energy without entropy = -383.54356515 energy(sigma->0) = -383.51050541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2364090E-02 (-0.1506009E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1473681 magnetization
Broyden mixing:
rms(total) = 0.94386E-03 rms(broyden)= 0.93564E-03
rms(prec ) = 0.10947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
7.9021 4.4276 2.5098 2.5098 1.5225 1.1872 1.1872 1.1122 1.1122 0.8567
0.8567 0.8116 0.8116 0.8270 0.8270 0.6896 0.6896 0.3569 0.3569 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.23446037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08601484
PAW double counting = 18878.85453110 -18734.38112960
entropy T*S EENTRO = 0.04951725
eigenvalues EBANDS = -2133.53566148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49633963 eV
energy without entropy = -383.54585688 energy(sigma->0) = -383.51284538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5713079E-03 (-0.2285718E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1473445 magnetization
Broyden mixing:
rms(total) = 0.88689E-03 rms(broyden)= 0.88637E-03
rms(prec ) = 0.99118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
8.1623 4.6538 2.6026 2.6026 1.4803 1.4803 1.2555 1.0346 1.0346 1.0415
1.0415 0.7994 0.7994 0.8539 0.8539 0.7754 0.6874 0.6874 0.3569 0.3569
0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.28572453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08525914
PAW double counting = 18878.56703692 -18734.09352759
entropy T*S EENTRO = 0.04950944
eigenvalues EBANDS = -2133.48431294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49691094 eV
energy without entropy = -383.54642038 energy(sigma->0) = -383.51341408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3235326E-03 (-0.8775385E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1473662 magnetization
Broyden mixing:
rms(total) = 0.49763E-03 rms(broyden)= 0.49722E-03
rms(prec ) = 0.56915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
8.3510 5.1608 2.6992 2.6992 1.8169 1.8169 1.2006 1.1055 1.1055 1.0307
1.0307 0.8040 0.8040 0.8634 0.8634 0.8790 0.8790 0.6880 0.6880 0.3569
0.3569 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.30205566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08444070
PAW double counting = 18877.81423502 -18733.34057178
entropy T*S EENTRO = 0.04951986
eigenvalues EBANDS = -2133.46765123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49723447 eV
energy without entropy = -383.54675433 energy(sigma->0) = -383.51374109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2345602E-03 (-0.1174455E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1473819 magnetization
Broyden mixing:
rms(total) = 0.38924E-03 rms(broyden)= 0.38711E-03
rms(prec ) = 0.42961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
8.4588 5.3373 3.0209 2.6590 2.0856 1.3606 1.3606 1.0459 1.0459 1.2081
1.2081 0.8038 0.8038 0.8532 0.8532 1.0221 0.8668 0.8668 0.6854 0.6854
0.3569 0.3569 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.32773286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08456901
PAW double counting = 18877.64612999 -18733.17257242
entropy T*S EENTRO = 0.04953082
eigenvalues EBANDS = -2133.44224220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49746903 eV
energy without entropy = -383.54699985 energy(sigma->0) = -383.51397931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6970227E-04 (-0.2632295E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1473657 magnetization
Broyden mixing:
rms(total) = 0.29101E-03 rms(broyden)= 0.29062E-03
rms(prec ) = 0.31782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.5603 5.6663 3.1968 2.5484 2.0799 1.4797 1.4797 1.1859 1.1859 1.3022
1.1048 1.1048 0.8048 0.8048 0.8667 0.8667 0.8849 0.8849 0.8168 0.6886
0.6886 0.3569 0.3569 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.34251498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08474327
PAW double counting = 18877.58375793 -18733.11029658
entropy T*S EENTRO = 0.04952437
eigenvalues EBANDS = -2133.42760137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49753873 eV
energy without entropy = -383.54706310 energy(sigma->0) = -383.51404686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4349622E-04 (-0.2411994E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1473448 magnetization
Broyden mixing:
rms(total) = 0.26251E-03 rms(broyden)= 0.26237E-03
rms(prec ) = 0.28506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
8.5973 5.7584 3.2574 2.5452 2.0233 1.5578 1.4219 1.4219 1.1443 1.1443
1.0300 1.0300 0.9287 0.9287 0.8036 0.8036 0.8616 0.8616 0.3569 0.3569
0.4506 0.8186 0.8186 0.6867 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.35386893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08487179
PAW double counting = 18877.69809181 -18733.22470172
entropy T*S EENTRO = 0.04952416
eigenvalues EBANDS = -2133.41634798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49758223 eV
energy without entropy = -383.54710639 energy(sigma->0) = -383.51409028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1304601E-04 (-0.6038909E-07)
number of electron 184.0000055 magnetization
augmentation part 6.1473454 magnetization
Broyden mixing:
rms(total) = 0.21509E-03 rms(broyden)= 0.21504E-03
rms(prec ) = 0.23222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
8.6323 5.9190 3.3883 2.4565 2.3779 1.7538 1.7538 1.4904 1.4904 1.0983
1.0983 1.1303 1.1303 0.8040 0.8040 0.8617 0.8617 0.3569 0.3569 0.4506
0.8818 0.8818 0.9196 0.6881 0.6881 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.35444691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08474432
PAW double counting = 18877.64109460 -18733.16768689
entropy T*S EENTRO = 0.04952106
eigenvalues EBANDS = -2133.41567008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49759528 eV
energy without entropy = -383.54711633 energy(sigma->0) = -383.51410229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2857074E-04 (-0.1498607E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1473732 magnetization
Broyden mixing:
rms(total) = 0.14743E-03 rms(broyden)= 0.14723E-03
rms(prec ) = 0.15695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
8.7151 6.2521 3.8044 2.5824 2.5824 1.9082 1.9082 1.2660 1.2660 1.1506
1.1506 1.0865 1.0865 1.0761 0.8042 0.8042 0.8662 0.8662 0.3569 0.3569
0.4506 0.8508 0.8508 0.8473 0.8473 0.6878 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.35766441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08459778
PAW double counting = 18877.49091839 -18733.01745800
entropy T*S EENTRO = 0.04952378
eigenvalues EBANDS = -2133.41239002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49762385 eV
energy without entropy = -383.54714763 energy(sigma->0) = -383.51413177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1631358E-04 (-0.6150861E-07)
number of electron 184.0000055 magnetization
augmentation part 6.1473698 magnetization
Broyden mixing:
rms(total) = 0.10847E-03 rms(broyden)= 0.10842E-03
rms(prec ) = 0.11372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
8.7866 6.5437 4.2615 2.5905 2.5905 2.0484 1.4956 1.4956 1.1752 1.1752
1.0828 1.0828 1.1169 1.1169 0.3569 0.3569 0.8041 0.8041 0.8625 0.8625
0.4506 0.9586 0.8414 0.8414 0.8183 0.8183 0.6886 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.36722057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08473975
PAW double counting = 18877.58330748 -18733.10990487
entropy T*S EENTRO = 0.04952306
eigenvalues EBANDS = -2133.40293363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49764016 eV
energy without entropy = -383.54716322 energy(sigma->0) = -383.51414785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3471625E-05 (-0.4448996E-07)
number of electron 184.0000055 magnetization
augmentation part 6.1473698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13793.42314303
-Hartree energ DENC = -20150.36956718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08478160
PAW double counting = 18877.60659682 -18733.13319809
entropy T*S EENTRO = 0.04952254
eigenvalues EBANDS = -2133.40062796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49764363 eV
energy without entropy = -383.54716618 energy(sigma->0) = -383.51415115
--------------------------------------------------------------------------------------------------------
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 -57.6160 2 -57.4408 3 -57.9761 4 -57.6417 5 -57.5663
6 -58.0235 7 -93.0841 8 -93.5445 9 -93.0819 10 -92.8052
11 -92.7731 12 -93.1742 13 -93.5645 14 -93.1269 15 -92.8475
16 -92.8054 17 -79.3834 18 -79.7087 19 -80.4422 20 -80.2322
21 -79.4975 22 -79.7821 23 -80.5084 24 -80.2914 25 -71.9744
26 -72.2435 27 -72.2609 28 -71.9533 29 -72.1559 30 -72.3339
31 -41.7278 32 -41.6315 33 -43.4227 34 -41.2548 35 -41.2057
36 -41.3146 37 -41.7542 38 -41.7917 39 -41.7254 40 -44.7977
41 -44.7910 42 -39.7854 43 -39.7591 44 -39.7043 45 -39.7484
46 -39.7659 47 -39.8523 48 -42.9165 49 -42.9933 50 -42.9900
51 -42.8692 52 -41.7563 53 -41.6681 54 -43.5337 55 -41.3719
56 -41.3085 57 -41.4446 58 -41.8036 59 -41.8328 60 -41.7774
61 -44.8160 62 -44.6857 63 -39.9359 64 -39.8313 65 -39.8773
66 -39.8178 67 -39.7493 68 -39.8170 69 -42.9705 70 -42.9396
71 -42.9606 72 -43.0622
E-fermi : -5.1908 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0621 2.00000
2 -25.0238 2.00000
3 -24.4974 2.00000
4 -24.4768 2.00000
5 -24.1342 2.00000
6 -24.0593 2.00000
7 -23.6253 2.00000
8 -23.5273 2.00000
9 -20.5126 2.00000
10 -20.5011 2.00000
11 -20.3292 2.00000
12 -20.3246 2.00000
13 -19.5815 2.00000
14 -19.5121 2.00000
15 -17.2806 2.00000
16 -17.2353 2.00000
17 -16.7890 2.00000
18 -16.7147 2.00000
19 -16.3874 2.00000
20 -16.3051 2.00000
21 -13.7016 2.00000
22 -13.6116 2.00000
23 -13.3620 2.00000
24 -13.2341 2.00000
25 -12.8095 2.00000
26 -12.7732 2.00000
27 -12.5602 2.00000
28 -12.5302 2.00000
29 -12.2698 2.00000
30 -12.1346 2.00000
31 -11.6971 2.00000
32 -11.6219 2.00000
33 -11.4212 2.00000
34 -11.3755 2.00000
35 -11.3404 2.00000
36 -11.3355 2.00000
37 -10.5558 2.00000
38 -10.5218 2.00000
39 -10.2342 2.00000
40 -10.1820 2.00000
41 -9.9963 2.00000
42 -9.9307 2.00000
43 -9.8452 2.00000
44 -9.7819 2.00000
45 -9.6603 2.00000
46 -9.6242 2.00000
47 -9.5636 2.00000
48 -9.4789 2.00000
49 -9.4527 2.00000
50 -9.3974 2.00000
51 -9.2669 2.00000
52 -9.1671 2.00000
53 -9.1610 2.00000
54 -9.1150 2.00000
55 -9.0857 2.00000
56 -8.9611 2.00000
57 -8.7959 2.00000
58 -8.7234 2.00000
59 -8.6580 2.00000
60 -8.6239 2.00000
61 -8.4683 2.00000
62 -8.4399 2.00000
63 -8.2232 2.00000
64 -8.1998 2.00000
65 -8.1035 2.00000
66 -8.0809 2.00000
67 -7.9310 2.00000
68 -7.9233 2.00000
69 -7.8581 2.00000
70 -7.7928 2.00000
71 -7.5492 2.00000
72 -7.4700 2.00000
73 -7.4333 2.00000
74 -7.3522 2.00000
75 -7.1961 2.00000
76 -7.1057 2.00000
77 -7.0905 2.00000
78 -7.0593 2.00000
79 -6.8684 2.00000
80 -6.8647 2.00000
81 -6.7669 2.00000
82 -6.7366 2.00000
83 -6.6977 2.00000
84 -6.5729 2.00000
85 -6.0915 2.00000
86 -6.0372 2.00000
87 -5.9672 2.00000
88 -5.9083 2.00000
89 -5.4027 2.06048
90 -5.3827 2.04079
91 -5.3554 1.99151
92 -5.3273 1.90721
93 -0.8376 -0.00000
94 -0.7578 -0.00000
95 -0.3743 -0.00000
96 -0.3511 -0.00000
97 -0.2076 -0.00000
98 -0.1114 -0.00000
99 -0.0635 -0.00000
100 -0.0387 -0.00000
101 0.1398 0.00000
102 0.2392 0.00000
103 0.2847 0.00000
104 0.3289 0.00000
105 0.3698 0.00000
106 0.4046 0.00000
107 0.5093 0.00000
108 0.5200 0.00000
109 0.5391 0.00000
110 0.5921 0.00000
111 0.6314 0.00000
112 0.6587 0.00000
113 0.6711 0.00000
114 0.6922 0.00000
115 0.7480 0.00000
116 0.7561 0.00000
117 0.7983 0.00000
118 0.8144 0.00000
119 0.8295 0.00000
120 0.8398 0.00000
121 0.9050 0.00000
122 0.9142 0.00000
123 0.9241 0.00000
124 1.0252 0.00000
125 1.0465 0.00000
126 1.0812 0.00000
127 1.0960 0.00000
128 1.1115 0.00000
129 1.1393 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
10.182 13.539 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.539 18.003 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.318 0.001 -0.003 8.450 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.445 -0.002
-0.001 -0.002 -0.003 0.001 -4.312 0.005 -0.002 8.438
-0.004 -0.006 8.450 -0.003 0.005 -18.669 0.005 -0.009
-0.010 -0.013 -0.003 8.445 -0.002 0.005 -18.660 0.003
0.004 0.005 0.005 -0.002 8.438 -0.009 0.003 -18.647
total augmentation occupancy for first ion, spin component: 1
7.253 -3.074 0.101 0.198 -0.040 0.015 0.031 -0.007
-3.074 1.330 -0.076 -0.157 0.039 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.198 -0.157 -0.000 1.586 0.000 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -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 5057.42041 3576.35420 5159.63584 593.04883 -453.42443 1361.45642
Hartree 7056.22112 5705.43419 7388.71235 493.82272 -380.11198 1322.32770
E(xc) -723.74955 -723.95153 -723.77160 0.28109 -0.29657 -0.10101
Local -14105.30188-11270.98267-14515.13161 -1078.75362 811.70697 -2686.17520
n-local -65.40665 -63.28979 -64.57021 -0.03189 -0.25942 -1.62201
augment 10.96208 10.24119 10.06444 -0.36252 1.47103 -0.02316
Kinetic 2745.94315 2741.87812 2720.37484 -7.73922 20.70407 3.73911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1485735 -11.5535474 -11.9232152 0.2653937 -0.2103378 -0.3981598
in kB -1.9846658 -2.0567591 -2.1225672 0.0472453 -0.0374443 -0.0708803
external PRESSURE = -2.0546640 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
-----------------------------------------------------------------------------------------------
0.932E+02 -.313E+02 -.107E+03 -.920E+02 0.300E+02 0.103E+03 -.128E+01 0.140E+01 0.323E+01 -.362E-04 -.134E-04 -.417E-05
0.522E+02 0.182E+03 0.271E+02 -.518E+02 -.179E+03 -.268E+02 -.320E+00 -.293E+01 -.261E+00 0.285E-04 -.138E-04 -.724E-04
0.150E+03 0.112E+03 0.249E+02 -.148E+03 -.109E+03 -.247E+02 -.161E+01 -.259E+01 -.221E+00 -.185E-04 0.381E-04 0.919E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.266E+01 -.253E+00 0.257E+01 -.878E-04 -.809E-04 -.492E-04
0.883E+02 -.527E+02 -.860E+02 -.855E+02 0.521E+02 0.848E+02 -.285E+01 0.548E+00 0.122E+01 0.211E-04 -.101E-03 -.587E-04
0.566E+02 -.147E+03 -.628E+02 -.544E+02 0.146E+03 0.615E+02 -.224E+01 0.166E+01 0.126E+01 0.147E-04 -.135E-03 0.508E-04
0.781E+02 0.551E+02 -.121E+01 -.803E+02 -.569E+02 -.296E+00 0.226E+01 0.181E+01 0.150E+01 0.138E-03 0.684E-04 0.582E-04
0.112E+03 0.224E+02 -.222E+02 -.112E+03 -.253E+02 0.238E+02 0.654E-02 0.298E+01 -.163E+01 0.249E-04 -.586E-04 0.472E-04
-.316E+02 -.159E+03 0.261E+02 0.332E+02 0.162E+03 -.272E+02 -.166E+01 -.259E+01 0.117E+01 0.534E-04 0.692E-04 -.192E-03
-.606E+02 0.932E+02 0.729E+02 0.621E+02 -.943E+02 -.738E+02 -.160E+01 0.108E+01 0.811E+00 0.434E-03 0.335E-03 -.250E-04
0.881E+01 0.162E+03 -.737E+02 -.901E+01 -.164E+03 0.751E+02 0.235E+00 0.229E+01 -.151E+01 0.438E-03 -.300E-03 -.536E-03
-.243E+02 -.476E+02 -.471E+02 0.225E+02 0.504E+02 0.475E+02 0.188E+01 -.285E+01 -.335E+00 0.572E-04 -.237E-03 0.974E-05
-.366E+02 -.868E+02 -.560E+02 0.345E+02 0.864E+02 0.586E+02 0.197E+01 0.415E+00 -.258E+01 -.417E-04 -.147E-03 0.655E-06
-.202E+03 0.100E+03 0.509E+02 0.204E+03 -.102E+03 -.523E+02 -.196E+01 0.224E+01 0.145E+01 -.889E-04 0.166E-03 0.184E-03
0.594E+02 0.948E+02 0.857E+02 -.612E+02 -.953E+02 -.874E+02 0.187E+01 0.634E+00 0.167E+01 -.962E-04 0.318E-03 0.217E-03
0.831E+02 0.107E+03 -.996E+02 -.845E+02 -.107E+03 0.101E+03 0.152E+01 0.281E+00 -.125E+01 0.358E-03 0.165E-03 0.311E-03
-.932E+02 -.639E+02 0.260E+03 0.129E+03 0.611E+02 -.271E+03 -.360E+02 0.283E+01 0.105E+02 0.105E-03 -.305E-04 -.101E-03
0.650E+02 -.554E+02 -.103E+03 -.718E+02 0.524E+02 0.120E+03 0.682E+01 0.297E+01 -.176E+02 -.222E-03 0.534E-04 -.170E-03
0.583E+02 -.111E+03 0.242E+03 -.245E+02 0.102E+03 -.240E+03 -.337E+02 0.888E+01 -.157E+01 -.593E-04 -.802E-04 -.607E-04
0.226E+03 -.228E+03 -.520E+02 -.209E+03 0.261E+03 0.432E+02 -.161E+02 -.332E+02 0.859E+01 -.599E-04 -.172E-03 0.126E-03
-.197E+02 0.262E+02 0.288E+03 0.432E+01 -.550E+02 -.306E+03 0.154E+02 0.288E+02 0.186E+02 -.133E-04 -.767E-04 -.760E-04
-.193E+03 0.446E+02 -.837E+02 0.199E+03 -.426E+02 0.986E+02 -.544E+01 -.183E+01 -.149E+02 -.541E-04 -.146E-03 0.162E-03
-.800E+02 -.115E+03 0.249E+03 0.695E+02 0.821E+02 -.255E+03 0.105E+02 0.328E+02 0.566E+01 -.268E-04 -.196E-03 -.558E-04
-.303E+03 -.171E+03 -.285E+02 0.330E+03 0.158E+03 0.526E+01 -.263E+02 0.136E+02 0.234E+02 -.139E-03 -.209E-03 -.769E-05
-.183E+02 0.477E+02 -.608E+01 0.181E+02 -.494E+02 0.650E+01 0.212E+00 0.172E+01 -.482E+00 0.573E-03 0.142E-03 -.495E-03
0.905E+02 0.403E+02 -.200E+03 -.895E+02 -.553E+02 0.203E+03 -.125E+01 0.150E+02 -.302E+01 0.100E-03 0.274E-03 -.698E-04
-.125E+02 -.120E+03 0.595E+02 -.126E+01 0.121E+03 -.636E+02 0.136E+02 -.271E+00 0.469E+01 -.378E-04 0.229E-03 -.215E-03
-.290E+02 0.124E+03 0.122E+01 0.281E+02 -.125E+03 -.110E+01 0.920E+00 0.533E+00 -.387E+00 0.708E-04 0.125E-03 0.228E-03
-.594E+02 0.770E+02 -.207E+03 0.458E+02 -.826E+02 0.213E+03 0.133E+02 0.527E+01 -.591E+01 -.465E-04 0.231E-04 -.283E-04
-.681E+02 0.179E+03 0.990E+02 0.545E+02 -.180E+03 -.105E+03 0.138E+02 0.112E+01 0.587E+01 0.253E-04 0.246E-03 0.155E-03
0.428E+02 0.276E+02 -.719E+02 -.445E+02 -.302E+02 0.761E+02 0.164E+01 0.268E+01 -.421E+01 -.205E-04 0.132E-04 0.159E-05
0.786E+01 -.739E+02 -.424E+02 -.673E+01 0.787E+02 0.442E+02 -.112E+01 -.485E+01 -.175E+01 -.100E-04 -.116E-04 0.761E-05
0.443E+02 -.465E+02 0.770E+02 -.504E+02 0.499E+02 -.810E+02 0.613E+01 -.338E+01 0.392E+01 0.378E-04 -.177E-04 -.278E-05
0.253E+02 0.629E+02 -.497E+02 -.261E+02 -.652E+02 0.546E+02 0.726E+00 0.228E+01 -.485E+01 -.444E-06 -.171E-04 -.105E-04
-.376E+02 0.598E+02 0.336E+02 0.423E+02 -.617E+02 -.355E+02 -.467E+01 0.190E+01 0.197E+01 0.203E-04 -.202E-04 -.233E-04
0.484E+02 0.581E+02 0.411E+02 -.523E+02 -.598E+02 -.444E+02 0.389E+01 0.171E+01 0.329E+01 0.320E-05 -.155E-04 -.224E-04
0.706E+02 0.142E+02 0.468E+02 -.744E+02 -.136E+02 -.504E+02 0.387E+01 -.560E+00 0.366E+01 -.320E-04 0.852E-05 -.278E-04
0.555E+02 0.404E+02 -.475E+02 -.577E+02 -.421E+02 0.520E+02 0.227E+01 0.177E+01 -.450E+01 -.251E-04 -.157E-06 0.436E-04
0.199E+01 0.676E+02 0.275E+02 0.121E+01 -.715E+02 -.293E+02 -.324E+01 0.392E+01 0.173E+01 0.140E-04 -.170E-04 -.150E-04
0.634E+02 -.605E+02 0.932E+02 -.682E+02 0.646E+02 -.990E+02 0.463E+01 -.407E+01 0.570E+01 -.179E-04 -.194E-05 -.323E-04
0.113E+03 0.797E+00 -.452E+02 -.121E+03 -.289E+01 0.488E+02 0.762E+01 0.196E+01 -.346E+01 -.650E-04 -.319E-04 0.517E-04
-.141E+02 -.342E+02 0.479E+02 0.151E+02 0.351E+02 -.508E+02 -.103E+01 -.861E+00 0.285E+01 0.714E-04 0.237E-04 -.170E-04
0.648E+01 -.623E+02 -.270E+02 -.655E+01 0.648E+02 0.289E+02 0.735E-01 -.244E+01 -.190E+01 0.490E-04 0.500E-04 -.287E-04
-.167E+02 0.409E+02 -.854E+01 0.182E+02 -.430E+02 0.101E+02 -.147E+01 0.214E+01 -.159E+01 0.474E-04 0.604E-04 -.361E-04
-.883E+01 0.224E+02 0.550E+02 0.894E+01 -.231E+02 -.578E+02 -.110E+00 0.715E+00 0.296E+01 0.699E-04 0.566E-04 0.265E-04
0.246E+02 0.596E+02 -.122E+01 -.267E+02 -.617E+02 -.849E-01 0.196E+01 0.206E+01 0.128E+01 0.128E-04 -.800E-04 -.909E-04
-.189E+02 0.434E+02 -.308E+02 0.215E+02 -.450E+02 0.321E+02 -.251E+01 0.147E+01 -.124E+01 0.126E-03 -.535E-04 -.370E-04
0.849E+02 -.188E+02 -.258E+02 -.915E+02 0.209E+02 0.247E+02 0.670E+01 -.219E+01 0.112E+01 -.332E-03 0.137E-03 -.579E-04
-.195E+02 -.436E+02 -.783E+02 0.229E+02 0.480E+02 0.832E+02 -.338E+01 -.428E+01 -.479E+01 0.189E-03 0.241E-03 0.233E-03
-.453E+02 -.385E+02 0.673E+02 0.504E+02 0.408E+02 -.725E+02 -.487E+01 -.218E+01 0.506E+01 -.883E-04 -.375E-04 0.855E-04
-.508E+01 -.530E+02 -.594E+02 0.613E+01 0.559E+02 0.651E+02 -.108E+01 -.305E+01 -.615E+01 0.366E-05 -.542E-04 -.151E-03
-.196E+02 -.100E+02 -.855E+02 0.190E+02 0.101E+02 0.908E+02 0.528E+00 -.994E-01 -.523E+01 -.170E-04 -.142E-04 0.473E-06
-.926E+02 0.164E+02 -.773E+01 0.975E+02 -.182E+02 0.688E+01 -.488E+01 0.183E+01 0.847E+00 -.331E-04 -.206E-04 -.935E-05
-.353E+02 -.619E+02 0.742E+02 0.383E+02 0.688E+02 -.771E+02 -.300E+01 -.685E+01 0.290E+01 -.141E-04 -.403E-04 -.923E-05
0.163E+02 -.350E+01 -.800E+02 -.163E+02 0.252E+01 0.853E+02 0.328E-01 0.979E+00 -.529E+01 0.669E-05 -.199E-04 0.121E-04
0.464E+02 0.255E+02 0.757E+01 -.496E+02 -.292E+02 -.989E+01 0.324E+01 0.365E+01 0.233E+01 -.166E-04 -.101E-04 -.297E-04
0.425E+02 -.631E+02 -.908E+01 -.446E+02 0.679E+02 0.829E+01 0.215E+01 -.481E+01 0.800E+00 -.136E-04 -.163E-04 -.123E-04
0.116E+02 -.814E+02 0.140E+02 -.118E+02 0.863E+02 -.161E+02 0.174E+00 -.491E+01 0.213E+01 -.171E-05 -.132E-04 0.392E-05
0.463E+01 -.349E+02 -.733E+02 -.440E+01 0.354E+02 0.785E+02 -.246E+00 -.546E+00 -.530E+01 0.140E-06 -.220E-04 0.597E-04
0.625E+02 -.139E+02 -.378E+00 -.672E+02 0.116E+02 -.698E+00 0.472E+01 0.232E+01 0.109E+01 -.234E-04 -.413E-04 0.359E-05
-.350E+02 -.884E+02 0.866E+02 0.370E+02 0.946E+02 -.916E+02 -.204E+01 -.624E+01 0.503E+01 -.144E-07 -.244E-04 -.342E-04
-.366E+02 -.894E+02 -.712E+02 0.369E+02 0.952E+02 0.767E+02 -.343E+00 -.592E+01 -.563E+01 -.175E-04 -.117E-04 0.361E-04
-.454E+02 0.148E+02 0.510E+02 0.461E+02 -.150E+02 -.540E+02 -.737E+00 0.148E+00 0.299E+01 -.438E-05 0.225E-04 0.263E-04
-.702E+02 0.255E+02 -.192E+02 0.727E+02 -.263E+02 0.209E+02 -.243E+01 0.840E+00 -.172E+01 -.403E-04 0.694E-05 0.209E-04
0.384E+02 0.422E+02 -.525E+00 -.411E+02 -.436E+02 0.153E+01 0.264E+01 0.134E+01 -.979E+00 -.145E-05 0.378E-04 0.260E-04
0.809E+01 0.439E+00 0.513E+02 -.860E+01 0.129E+01 -.537E+02 0.533E+00 -.177E+01 0.247E+01 -.466E-05 0.411E-04 0.225E-04
0.396E+02 -.344E+01 -.264E+02 -.419E+02 0.545E+01 0.266E+02 0.232E+01 -.201E+01 -.223E+00 0.733E-04 -.704E-05 0.152E-04
0.193E+02 0.563E+02 -.247E+02 -.203E+02 -.591E+02 0.251E+02 0.107E+01 0.287E+01 -.415E+00 0.514E-04 0.609E-04 0.638E-05
-.269E+02 -.586E+02 -.545E+02 0.283E+02 0.659E+02 0.563E+02 -.132E+01 -.703E+01 -.168E+01 -.593E-04 -.277E-03 -.824E-04
-.749E+02 0.572E+02 -.446E+02 0.807E+02 -.614E+02 0.461E+02 -.572E+01 0.420E+01 -.149E+01 -.239E-03 0.181E-03 -.820E-04
-.689E+02 0.115E+02 0.643E+02 0.736E+02 -.101E+02 -.688E+02 -.500E+01 -.147E+01 0.467E+01 0.124E-03 0.773E-04 -.794E-04
-.343E+02 0.830E+02 -.328E+02 0.362E+02 -.884E+02 0.371E+02 -.195E+01 0.543E+01 -.428E+01 0.479E-04 -.730E-04 0.125E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.590E+02 -.326E+02 -.519E-12 -.711E-13 -.149E-12 -.396E+02 0.590E+02 0.325E+02 0.128E-02 0.324E-03 -.743E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08132 10.58285 4.58275 -0.065094 0.033566 0.015453
7.63184 7.97343 3.85266 0.011660 0.066914 0.001034
3.72480 9.15998 3.10354 0.031856 0.004904 0.004783
19.73155 12.73967 7.60587 -0.016186 -0.054476 -0.000694
16.83306 11.57796 7.62668 -0.014426 0.006646 -0.000229
18.23164 15.47899 7.60006 -0.035416 0.003030 0.001124
7.69217 9.83684 3.95361 0.095897 0.036701 -0.004977
4.67892 10.75302 3.37170 -0.171836 0.046374 -0.041611
10.43866 10.83062 5.09655 -0.032076 -0.147777 0.039109
13.11557 9.53705 5.11204 -0.010612 0.027371 -0.055506
10.86795 8.48027 6.96903 0.035963 0.149363 -0.139391
18.54583 11.45853 6.89148 0.072279 -0.058976 0.023135
19.65997 14.46989 6.92854 -0.039617 0.002991 0.063859
19.45617 8.40450 6.83519 0.034698 0.094404 0.081418
17.50744 6.37894 5.77917 0.015785 0.119736 -0.039194
17.35212 7.28910 8.69262 0.130275 0.072585 0.407329
8.07025 10.49739 2.48435 -0.034584 -0.019557 0.008932
8.89325 10.24429 5.01682 0.081620 0.029478 -0.020317
5.40570 11.27068 1.95303 0.095428 -0.075351 0.124483
3.61099 11.97411 3.78054 0.528848 0.046634 -0.209282
18.47656 11.62181 5.24637 0.006986 0.013289 -0.002171
19.14171 9.96217 7.25903 -0.024505 0.080249 -0.033407
19.53895 14.24987 5.27363 0.022103 0.047045 -0.079236
21.08393 15.30052 7.16679 0.055341 0.182725 0.140900
11.48104 9.56800 5.72725 0.012226 0.091181 -0.059984
9.99413 9.23975 8.24281 -0.221999 -0.029052 -0.037774
13.78244 11.13258 5.20041 -0.198917 -0.021001 0.575043
18.09627 7.36582 7.11141 -0.013584 -0.113175 -0.270901
18.41251 7.67167 10.00855 -0.342275 -0.272686 -0.287586
18.55117 5.12390 5.21641 0.260223 0.068060 -0.248038
5.72943 10.01292 5.46070 0.012073 0.017803 -0.009358
6.31466 11.60278 4.94032 0.012514 -0.037667 -0.002537
7.30450 10.90371 2.02554 0.017131 -0.008834 0.003019
7.47620 7.51814 4.84037 -0.009825 -0.030862 0.041314
8.58272 7.59301 3.45235 0.022114 -0.018845 -0.010701
6.82870 7.63551 3.18316 -0.040041 -0.032254 -0.032202
2.92867 9.28642 2.35159 0.040858 -0.000694 0.034305
3.25784 8.80749 4.03800 0.008332 0.009066 -0.029591
4.39677 8.36111 2.75051 -0.039247 0.024282 0.009661
4.85211 11.73340 1.30854 -0.087079 0.065210 -0.083897
2.76718 11.72616 4.16496 -0.418640 -0.131598 0.192768
10.93551 11.23043 3.74890 -0.009647 -0.002118 0.027220
10.39856 12.00504 6.01593 0.000920 -0.001893 -0.011595
13.83285 8.48459 5.89990 -0.001971 0.016842 -0.013590
13.17647 9.19176 3.65439 -0.004051 0.012356 0.084197
9.92868 7.50487 6.35813 -0.059051 -0.071260 -0.022883
12.05055 7.80214 7.55232 0.082530 -0.063659 0.052539
9.04155 9.56443 8.07737 0.094763 -0.039552 0.013609
10.46775 9.84854 8.90132 0.069471 0.085562 0.096639
14.46224 11.42756 4.51198 0.194180 0.095359 -0.151975
13.95413 11.57596 6.11164 -0.033998 -0.162142 -0.403030
19.61189 12.77028 8.70259 -0.005298 0.009324 -0.001651
20.75266 12.36171 7.41793 -0.000531 0.011581 -0.007526
18.84963 12.46670 4.91637 -0.007896 -0.017493 0.007678
16.83653 11.38250 8.70949 -0.007102 0.000449 -0.000080
16.17405 10.83619 7.14954 -0.001478 -0.000432 0.011534
16.39771 12.57558 7.45931 -0.001719 -0.006864 0.005278
18.20739 16.48842 7.15797 -0.000303 -0.035107 0.024264
18.29678 15.58804 8.69595 -0.009449 0.002683 -0.058625
17.26849 14.99376 7.37320 0.039879 0.028279 0.018476
19.77985 14.99846 4.70325 -0.012471 -0.046715 0.029644
21.09536 16.00000 7.84359 -0.011066 -0.153510 -0.147858
19.80420 8.30701 5.38650 -0.005318 -0.012183 -0.032180
20.62918 7.99696 7.65927 0.019730 -0.014090 0.001692
16.25335 5.74386 6.27076 -0.024769 -0.003744 0.020670
17.26313 7.24055 4.58247 0.014785 -0.040246 0.072653
16.23292 8.27033 8.79722 -0.025771 0.001298 -0.005375
16.84766 5.89775 8.87758 -0.003626 -0.008128 -0.011677
18.60421 8.63880 10.22814 0.063885 0.278191 0.066902
19.21972 7.09024 10.20526 0.110308 -0.062199 0.028923
19.29381 5.34435 4.54435 -0.254327 -0.067383 0.226196
18.83685 4.36439 5.82955 0.001139 -0.020014 0.010845
-----------------------------------------------------------------------------------
total drift: 0.011372 -0.015668 -0.014121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4976436318 eV
energy without entropy= -383.5471661753 energy(sigma->0) = -383.51415115
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.507 0.017 2.196
3 0.671 1.501 0.017 2.190
4 0.671 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.502 0.017 2.190
7 0.667 0.959 0.333 1.959
8 0.672 0.955 0.315 1.942
9 0.677 0.957 0.262 1.896
10 0.678 0.979 0.236 1.893
11 0.680 0.985 0.236 1.901
12 0.666 0.958 0.333 1.957
13 0.672 0.961 0.319 1.952
14 0.674 0.967 0.275 1.916
15 0.678 0.979 0.235 1.893
16 0.679 0.979 0.236 1.895
17 1.244 2.949 0.010 4.203
18 1.236 2.968 0.005 4.209
19 1.241 2.955 0.010 4.206
20 1.245 2.948 0.011 4.203
21 1.244 2.949 0.010 4.203
22 1.234 2.975 0.005 4.214
23 1.242 2.953 0.010 4.204
24 1.245 2.942 0.010 4.198
25 0.974 2.190 0.006 3.170
26 0.963 2.237 0.014 3.214
27 0.963 2.232 0.014 3.208
28 0.975 2.199 0.006 3.179
29 0.962 2.241 0.014 3.216
30 0.964 2.230 0.014 3.207
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.158 0.006 0.000 0.164
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 0.151 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.158 0.004 0.000 0.162
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.163 0.004 0.000 0.167
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.163
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.75 3.02 91.87
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 677.991
User time (sec): 607.318
System time (sec): 70.674
Elapsed time (sec): 679.178
Maximum memory used (kb): 1304432.
Average memory used (kb): N/A
Minor page faults: 399333
Major page faults: 0
Voluntary context switches: 12440