iterations/neb0_image01_iter47_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:59:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 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 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.156 0.538 0.224- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.66
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.98 8 1.66
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.01 49 1.02 11 1.73
27 0.459 0.556 0.348- 51 1.01 50 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.546 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.98
42 0.365 0.562 0.250- 9 1.48
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.459 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.01
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.03
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.303- 30 1.01
72 0.628 0.218 0.388- 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)
0.202678080 0.529321850 0.305230790
0.254318900 0.398567350 0.257090140
0.124153790 0.458075220 0.206967810
0.657705480 0.637244260 0.507014440
0.560967440 0.578787220 0.508868970
0.607657030 0.774102200 0.506514670
0.256388350 0.491718300 0.263411670
0.155919160 0.537543650 0.224484760
0.348066250 0.541472680 0.339730280
0.437343280 0.476760410 0.340998880
0.362420840 0.424192810 0.464376260
0.618262230 0.573022520 0.459803510
0.655426370 0.723721940 0.461749940
0.648710570 0.420450640 0.456233510
0.583485210 0.319261050 0.385330960
0.578494490 0.364248960 0.579995720
0.268761370 0.524037750 0.165031220
0.296805660 0.511722100 0.333757540
0.180162680 0.562978890 0.129916720
0.120882860 0.598456310 0.252849960
0.616138520 0.581009080 0.349919590
0.638587460 0.498511000 0.484323890
0.652479580 0.712190190 0.351194530
0.702590910 0.766061600 0.477386720
0.382945390 0.478823420 0.382005860
0.332843120 0.461608990 0.549565210
0.459465850 0.556317590 0.347823320
0.603178620 0.368408130 0.473884080
0.613462520 0.383217500 0.667469660
0.618314250 0.256548380 0.347380240
0.190878420 0.500885230 0.363639530
0.210595660 0.580242080 0.328955240
0.243521810 0.545529180 0.134591810
0.249121290 0.375373620 0.322751160
0.286022410 0.379407790 0.230435840
0.227516820 0.381856870 0.212295390
0.097681780 0.464625020 0.156856960
0.108480090 0.440668970 0.269203980
0.146326190 0.417931910 0.183407870
0.161608990 0.586835840 0.087302480
0.092117030 0.585743500 0.278141520
0.364536520 0.561726300 0.250415400
0.346625440 0.600001710 0.400776440
0.460962790 0.423845830 0.392877870
0.439139300 0.459491790 0.244273050
0.331054340 0.375221180 0.423526810
0.401916450 0.389843610 0.503241680
0.301339660 0.477961880 0.538163170
0.348707200 0.492678490 0.593388570
0.482272870 0.571462000 0.300895350
0.465441520 0.578776720 0.406732740
0.653841390 0.638635960 0.580159120
0.691831530 0.618931360 0.494089850
0.628233120 0.623200530 0.327632430
0.560631970 0.569342770 0.581103970
0.538921510 0.541715230 0.477293390
0.546306410 0.628511040 0.497493260
0.606844930 0.824622150 0.477364250
0.609915300 0.779577260 0.579554060
0.575436270 0.750054860 0.492000960
0.659551490 0.750037130 0.313327220
0.703101860 0.800215350 0.522890910
0.660115760 0.415351760 0.359346430
0.687890000 0.399679360 0.511055760
0.541684750 0.287570930 0.417960400
0.575376000 0.361947780 0.305445580
0.540860400 0.412970640 0.586653180
0.561734580 0.294418520 0.591487240
0.620009290 0.432256750 0.681353960
0.640652510 0.354633230 0.680529040
0.642628300 0.267225230 0.302813810
0.627627660 0.217913820 0.388069660
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)
0.20267808 0.52932185 0.30523079
0.25431890 0.39856735 0.25709014
0.12415379 0.45807522 0.20696781
0.65770548 0.63724426 0.50701444
0.56096744 0.57878722 0.50886897
0.60765703 0.77410220 0.50651467
0.25638835 0.49171830 0.26341167
0.15591916 0.53754365 0.22448476
0.34806625 0.54147268 0.33973028
0.43734328 0.47676041 0.34099888
0.36242084 0.42419281 0.46437626
0.61826223 0.57302252 0.45980351
0.65542637 0.72372194 0.46174994
0.64871057 0.42045064 0.45623351
0.58348521 0.31926105 0.38533096
0.57849449 0.36424896 0.57999572
0.26876137 0.52403775 0.16503122
0.29680566 0.51172210 0.33375754
0.18016268 0.56297889 0.12991672
0.12088286 0.59845631 0.25284996
0.61613852 0.58100908 0.34991959
0.63858746 0.49851100 0.48432389
0.65247958 0.71219019 0.35119453
0.70259091 0.76606160 0.47738672
0.38294539 0.47882342 0.38200586
0.33284312 0.46160899 0.54956521
0.45946585 0.55631759 0.34782332
0.60317862 0.36840813 0.47388408
0.61346252 0.38321750 0.66746966
0.61831425 0.25654838 0.34738024
0.19087842 0.50088523 0.36363953
0.21059566 0.58024208 0.32895524
0.24352181 0.54552918 0.13459181
0.24912129 0.37537362 0.32275116
0.28602241 0.37940779 0.23043584
0.22751682 0.38185687 0.21229539
0.09768178 0.46462502 0.15685696
0.10848009 0.44066897 0.26920398
0.14632619 0.41793191 0.18340787
0.16160899 0.58683584 0.08730248
0.09211703 0.58574350 0.27814152
0.36453652 0.56172630 0.25041540
0.34662544 0.60000171 0.40077644
0.46096279 0.42384583 0.39287787
0.43913930 0.45949179 0.24427305
0.33105434 0.37522118 0.42352681
0.40191645 0.38984361 0.50324168
0.30133966 0.47796188 0.53816317
0.34870720 0.49267849 0.59338857
0.48227287 0.57146200 0.30089535
0.46544152 0.57877672 0.40673274
0.65384139 0.63863596 0.58015912
0.69183153 0.61893136 0.49408985
0.62823312 0.62320053 0.32763243
0.56063197 0.56934277 0.58110397
0.53892151 0.54171523 0.47729339
0.54630641 0.62851104 0.49749326
0.60684493 0.82462215 0.47736425
0.60991530 0.77957726 0.57955406
0.57543627 0.75005486 0.49200096
0.65955149 0.75003713 0.31332722
0.70310186 0.80021535 0.52289091
0.66011576 0.41535176 0.35934643
0.68789000 0.39967936 0.51105576
0.54168475 0.28757093 0.41796040
0.57537600 0.36194778 0.30544558
0.54086040 0.41297064 0.58665318
0.56173458 0.29441852 0.59148724
0.62000929 0.43225675 0.68135396
0.64065251 0.35463323 0.68052904
0.64262830 0.26722523 0.30281381
0.62762766 0.21791382 0.38806966
position of ions in cartesian coordinates (Angst):
6.08034240 10.58643700 4.57846185
7.62956700 7.97134700 3.85635210
3.72461370 9.16150440 3.10451715
19.73116440 12.74488520 7.60521660
16.82902320 11.57574440 7.63303455
18.22971090 15.48204400 7.59772005
7.69165050 9.83436600 3.95117505
4.67757480 10.75087300 3.36727140
10.44198750 10.82945360 5.09595420
13.12029840 9.53520820 5.11498320
10.87262520 8.48385620 6.96564390
18.54786690 11.46045040 6.89705265
19.66279110 14.47443880 6.92624910
19.46131710 8.40901280 6.84350265
17.50455630 6.38522100 5.77996440
17.35483470 7.28497920 8.69993580
8.06284110 10.48075500 2.47546830
8.90416980 10.23444200 5.00636310
5.40488040 11.25957780 1.94875080
3.62648580 11.96912620 3.79274940
18.48415560 11.62018160 5.24879385
19.15762380 9.97022000 7.26485835
19.57438740 14.24380380 5.26791795
21.07772730 15.32123200 7.16080080
11.48836170 9.57646840 5.73008790
9.98529360 9.23217980 8.24347815
13.78397550 11.12635180 5.21734980
18.09535860 7.36816260 7.10826120
18.40387560 7.66435000 10.01204490
18.54942750 5.13096760 5.21070360
5.72635260 10.01770460 5.45459295
6.31786980 11.60484160 4.93432860
7.30565430 10.91058360 2.01887715
7.47363870 7.50747240 4.84126740
8.58067230 7.58815580 3.45653760
6.82550460 7.63713740 3.18443085
2.93045340 9.29250040 2.35285440
3.25440270 8.81337940 4.03805970
4.38978570 8.35863820 2.75111805
4.84826970 11.73671680 1.30953720
2.76351090 11.71487000 4.17212280
10.93609560 11.23452600 3.75623100
10.39876320 12.00003420 6.01164660
13.82888370 8.47691660 5.89316805
13.17417900 9.18983580 3.66409575
9.93163020 7.50442360 6.35290215
12.05749350 7.79687220 7.54862520
9.04018980 9.55923760 8.07244755
10.46121600 9.85356980 8.90082855
14.46818610 11.42924000 4.51343025
13.96324560 11.57553440 6.10099110
19.61524170 12.77271920 8.70238680
20.75494590 12.37862720 7.41134775
18.84699360 12.46401060 4.91448645
16.81895910 11.38685540 8.71655955
16.16764530 10.83430460 7.15940085
16.38919230 12.57022080 7.46239890
18.20534790 16.49244300 7.16046375
18.29745900 15.59154520 8.69331090
17.26308810 15.00109720 7.38001440
19.78654470 15.00074260 4.69990830
21.09305580 16.00430700 7.84336365
19.80347280 8.30703520 5.39019645
20.63670000 7.99358720 7.66583640
16.25054250 5.75141860 6.26940600
17.26128000 7.23895560 4.58168370
16.22581200 8.25941280 8.79979770
16.85203740 5.88837040 8.87230860
18.60027870 8.64513500 10.22030940
19.21957530 7.09266460 10.20793560
19.27884900 5.34450460 4.54220715
18.82882980 4.35827640 5.82104490
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2379
Maximum index for augmentation-charges 1418 (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) : 0.1446913E+04 (-0.4418840E+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 = 13787.18572000
-Hartree energ DENC = -19306.61911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67531123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02206094
eigenvalues EBANDS = -1103.20140412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.91252696 eV
energy without entropy = 1446.89046602 energy(sigma->0) = 1446.90517332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219180E+04 (-0.1142118E+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 = 13787.18572000
-Hartree energ DENC = -19306.61911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67531123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01683389
eigenvalues EBANDS = -2322.37614989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.73255414 eV
energy without entropy = 227.71572025 energy(sigma->0) = 227.72694285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5905323E+03 (-0.5871219E+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 = 13787.18572000
-Hartree energ DENC = -19306.61911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67531123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02749527
eigenvalues EBANDS = -2912.91914091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.79977550 eV
energy without entropy = -362.82727077 energy(sigma->0) = -362.80894059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7066917E+02 (-0.7039934E+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 = 13787.18572000
-Hartree energ DENC = -19306.61911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67531123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03898065
eigenvalues EBANDS = -2983.59980052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46894972 eV
energy without entropy = -433.50793037 energy(sigma->0) = -433.48194327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586831E+01 (-0.1584472E+01)
number of electron 184.0000071 magnetization
augmentation part 8.2836116 magnetization
Broyden mixing:
rms(total) = 0.42590E+01 rms(broyden)= 0.42565E+01
rms(prec ) = 0.44193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -19306.61911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67531123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929989
eigenvalues EBANDS = -2985.18695081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05578078 eV
energy without entropy = -435.09508067 energy(sigma->0) = -435.06888074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597168E+02 (-0.1480221E+02)
number of electron 184.0000057 magnetization
augmentation part 6.3901604 magnetization
Broyden mixing:
rms(total) = 0.20782E+01 rms(broyden)= 0.20774E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -19735.42543550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98672887
PAW double counting = 10117.82711350 -9972.33134126
entropy T*S EENTRO = 0.04510751
eigenvalues EBANDS = -2530.61369508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08409637 eV
energy without entropy = -389.12920388 energy(sigma->0) = -389.09913220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3478528E+01 (-0.1320702E+01)
number of electron 184.0000054 magnetization
augmentation part 6.0975121 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -19878.00109798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20535918
PAW double counting = 15005.20966118 -14860.43402691
entropy T*S EENTRO = 0.03263215
eigenvalues EBANDS = -2392.04552189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60556866 eV
energy without entropy = -385.63820082 energy(sigma->0) = -385.61644605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468759E+01 (-0.2145743E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1938694 magnetization
Broyden mixing:
rms(total) = 0.42809E+00 rms(broyden)= 0.42803E+00
rms(prec ) = 0.44729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.2815 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -19951.14547760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19918587
PAW double counting = 17220.78063564 -17076.21418064
entropy T*S EENTRO = 0.03643465
eigenvalues EBANDS = -2321.22083315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13680963 eV
energy without entropy = -384.17324428 energy(sigma->0) = -384.14895451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5602980E+00 (-0.1120113E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1658053 magnetization
Broyden mixing:
rms(total) = 0.12375E+00 rms(broyden)= 0.12360E+00
rms(prec ) = 0.14371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.2878 1.1236 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20034.33747217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41442864
PAW double counting = 18903.43299509 -18759.17296523
entropy T*S EENTRO = 0.02892972
eigenvalues EBANDS = -2241.36985331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57651168 eV
energy without entropy = -383.60544139 energy(sigma->0) = -383.58615492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4932376E-01 (-0.4879331E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1570803 magnetization
Broyden mixing:
rms(total) = 0.97874E-01 rms(broyden)= 0.97698E-01
rms(prec ) = 0.11407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.3074 1.1395 0.9660 0.7963 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20051.83920211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85090430
PAW double counting = 18952.71555710 -18808.42186718
entropy T*S EENTRO = 0.03128741
eigenvalues EBANDS = -2224.29129303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52718791 eV
energy without entropy = -383.55847532 energy(sigma->0) = -383.53761705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3835998E-01 (-0.7549625E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1543083 magnetization
Broyden mixing:
rms(total) = 0.61742E-01 rms(broyden)= 0.61700E-01
rms(prec ) = 0.78369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.1975 1.5757 1.0686 1.0686 0.7476 0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20060.64292118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04863647
PAW double counting = 18977.10213271 -18832.78404530
entropy T*S EENTRO = 0.04267546
eigenvalues EBANDS = -2215.68273170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48882794 eV
energy without entropy = -383.53150340 energy(sigma->0) = -383.50305309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2135977E-01 (-0.4118758E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1553174 magnetization
Broyden mixing:
rms(total) = 0.72943E-01 rms(broyden)= 0.72799E-01
rms(prec ) = 0.85742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.0371 2.0371 1.0708 1.0708 0.7553 0.7553 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20079.34313466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35838804
PAW double counting = 18960.42810847 -18816.04224191
entropy T*S EENTRO = 0.04562718
eigenvalues EBANDS = -2197.34164089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46746817 eV
energy without entropy = -383.51309535 energy(sigma->0) = -383.48267723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.8741101E-02 (-0.5074046E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1503757 magnetization
Broyden mixing:
rms(total) = 0.56633E-01 rms(broyden)= 0.56346E-01
rms(prec ) = 0.68751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.3581 2.3581 1.1004 1.1004 0.7719 0.7719 0.5283 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20087.14008303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49634322
PAW double counting = 18952.64600097 -18808.24408363
entropy T*S EENTRO = 0.04685451
eigenvalues EBANDS = -2189.69118470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45872707 eV
energy without entropy = -383.50558157 energy(sigma->0) = -383.47434523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6034523E-02 (-0.1247699E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1488916 magnetization
Broyden mixing:
rms(total) = 0.62568E-01 rms(broyden)= 0.62332E-01
rms(prec ) = 0.72494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.5413 2.5413 1.1363 1.1363 0.9682 0.7325 0.7325 0.4062 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20101.88270567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73565042
PAW double counting = 18943.24378476 -18798.80663422
entropy T*S EENTRO = 0.04911109
eigenvalues EBANDS = -2175.21932453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45269254 eV
energy without entropy = -383.50180364 energy(sigma->0) = -383.46906291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4215225E-03 (-0.1034018E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1508432 magnetization
Broyden mixing:
rms(total) = 0.71036E-01 rms(broyden)= 0.70811E-01
rms(prec ) = 0.79525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
3.0067 2.5791 1.1315 1.1315 1.0113 0.8183 0.8183 0.6576 0.3463 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20110.01393217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83927227
PAW double counting = 18931.41707688 -18786.96345017
entropy T*S EENTRO = 0.05212851
eigenvalues EBANDS = -2167.21163497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45311407 eV
energy without entropy = -383.50524257 energy(sigma->0) = -383.47049023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2806983E-02 (-0.1156043E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1483118 magnetization
Broyden mixing:
rms(total) = 0.29217E-01 rms(broyden)= 0.29088E-01
rms(prec ) = 0.35207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
3.2159 2.5289 1.1791 1.1291 1.1291 0.8517 0.8517 0.6372 0.6372 0.3514
0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20120.30064412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97289908
PAW double counting = 18915.50397111 -18771.03823507
entropy T*S EENTRO = 0.05210311
eigenvalues EBANDS = -2157.06782678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45030708 eV
energy without entropy = -383.50241019 energy(sigma->0) = -383.46767479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5600195E-02 (-0.6268468E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1455196 magnetization
Broyden mixing:
rms(total) = 0.17100E-01 rms(broyden)= 0.17018E-01
rms(prec ) = 0.21745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
3.4661 2.5140 1.2980 1.1960 1.1960 0.8540 0.8540 0.7841 0.6930 0.6930
0.3523 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20125.39718417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02286544
PAW double counting = 18907.08242943 -18762.61697938
entropy T*S EENTRO = 0.05083238
eigenvalues EBANDS = -2152.02529659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45590728 eV
energy without entropy = -383.50673966 energy(sigma->0) = -383.47285141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9925482E-02 (-0.7618171E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1453414 magnetization
Broyden mixing:
rms(total) = 0.29341E-01 rms(broyden)= 0.29257E-01
rms(prec ) = 0.33245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
3.5088 2.5153 1.2575 1.2575 1.1744 0.8970 0.8970 0.7196 0.7196 0.6252
0.6252 0.3544 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20131.15964745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05708380
PAW double counting = 18897.80059879 -18753.33186074
entropy T*S EENTRO = 0.04892849
eigenvalues EBANDS = -2146.30836124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46583276 eV
energy without entropy = -383.51476125 energy(sigma->0) = -383.48214226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6871252E-03 (-0.2030956E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1456025 magnetization
Broyden mixing:
rms(total) = 0.16335E-01 rms(broyden)= 0.16306E-01
rms(prec ) = 0.19174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
4.0690 2.5087 1.9620 1.2687 1.0910 1.0910 0.7931 0.7931 0.6673 0.6673
0.5874 0.5388 0.3539 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20132.08406740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06527499
PAW double counting = 18897.08417212 -18752.61575660
entropy T*S EENTRO = 0.05000699
eigenvalues EBANDS = -2145.39357559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46651989 eV
energy without entropy = -383.51652688 energy(sigma->0) = -383.48318888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9015206E-02 (-0.1417215E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1449729 magnetization
Broyden mixing:
rms(total) = 0.17997E-01 rms(broyden)= 0.17993E-01
rms(prec ) = 0.20401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
4.6547 2.5315 2.2622 1.3820 1.0621 1.0621 0.8928 0.8928 0.7490 0.7490
0.6807 0.6807 0.5268 0.3546 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20137.50487661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09392272
PAW double counting = 18891.86995267 -18747.40034953
entropy T*S EENTRO = 0.04945524
eigenvalues EBANDS = -2140.01106519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47553509 eV
energy without entropy = -383.52499034 energy(sigma->0) = -383.49202017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7157245E-02 (-0.9921338E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1456728 magnetization
Broyden mixing:
rms(total) = 0.10587E-01 rms(broyden)= 0.10573E-01
rms(prec ) = 0.12237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.6177 2.6506 2.2444 1.8843 1.1052 1.1052 0.9816 0.9816 0.7599 0.7599
0.7079 0.7079 0.6614 0.5461 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20140.37969105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09697005
PAW double counting = 18891.60604209 -18747.13420483
entropy T*S EENTRO = 0.04978040
eigenvalues EBANDS = -2137.14901459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48269234 eV
energy without entropy = -383.53247274 energy(sigma->0) = -383.49928580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7431974E-02 (-0.7778622E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1458250 magnetization
Broyden mixing:
rms(total) = 0.31395E-02 rms(broyden)= 0.30788E-02
rms(prec ) = 0.37787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
5.9963 2.7052 2.4468 1.5420 1.5420 1.0348 1.0348 0.9853 0.9853 0.7590
0.7590 0.6965 0.6965 0.6561 0.3547 0.3547 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20142.55422363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09434094
PAW double counting = 18893.91641099 -18749.44230863
entropy T*S EENTRO = 0.05003098
eigenvalues EBANDS = -2134.98180056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49012431 eV
energy without entropy = -383.54015529 energy(sigma->0) = -383.50680130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2978864E-02 (-0.1675082E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1459165 magnetization
Broyden mixing:
rms(total) = 0.52507E-02 rms(broyden)= 0.52323E-02
rms(prec ) = 0.58831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
6.5237 3.0147 2.3831 1.7150 1.7150 1.0571 1.0571 0.7466 0.7466 0.7286
0.7286 0.9378 0.8838 0.8838 0.8479 0.3547 0.3547 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20143.19609917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09379505
PAW double counting = 18896.14008905 -18751.66595712
entropy T*S EENTRO = 0.05016056
eigenvalues EBANDS = -2134.34251713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49310318 eV
energy without entropy = -383.54326373 energy(sigma->0) = -383.50982336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3362433E-02 (-0.1413574E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1456407 magnetization
Broyden mixing:
rms(total) = 0.27450E-02 rms(broyden)= 0.27431E-02
rms(prec ) = 0.31170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
7.0781 3.2153 2.3065 1.9355 1.9355 1.0512 1.0512 1.0542 1.0542 0.9468
0.9468 0.7366 0.7366 0.7108 0.7108 0.3547 0.3547 0.6454 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20143.72500020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08967822
PAW double counting = 18898.42341850 -18753.94930164
entropy T*S EENTRO = 0.05018637
eigenvalues EBANDS = -2133.81287245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49646561 eV
energy without entropy = -383.54665198 energy(sigma->0) = -383.51319440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1500274E-02 (-0.6151153E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1456021 magnetization
Broyden mixing:
rms(total) = 0.19783E-02 rms(broyden)= 0.19744E-02
rms(prec ) = 0.23073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
7.5359 3.8184 2.3439 2.3439 1.4639 1.4639 1.0556 1.0444 1.0444 0.9155
0.9155 0.7414 0.7414 0.7094 0.7094 0.7927 0.7927 0.3547 0.3547 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20143.97084332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08753544
PAW double counting = 18898.44730641 -18753.97295845
entropy T*S EENTRO = 0.05013800
eigenvalues EBANDS = -2133.56656956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49796588 eV
energy without entropy = -383.54810388 energy(sigma->0) = -383.51467855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1380533E-02 (-0.6751577E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1455859 magnetization
Broyden mixing:
rms(total) = 0.15241E-02 rms(broyden)= 0.15186E-02
rms(prec ) = 0.17020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
7.7415 4.0173 2.4015 2.4015 1.7166 1.7166 1.0800 1.0800 0.9907 0.9907
0.9189 0.7456 0.7456 0.8077 0.8077 0.7249 0.7249 0.3547 0.3547 0.6701
0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.11347362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08449231
PAW double counting = 18899.25746090 -18754.78314984
entropy T*S EENTRO = 0.05005904
eigenvalues EBANDS = -2133.42216079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49934642 eV
energy without entropy = -383.54940545 energy(sigma->0) = -383.51603276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4949791E-03 (-0.1249074E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1455654 magnetization
Broyden mixing:
rms(total) = 0.67824E-03 rms(broyden)= 0.67525E-03
rms(prec ) = 0.78831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
7.9921 4.1270 2.4310 2.4310 1.8919 1.8919 1.1233 1.1233 1.0455 1.0455
0.7475 0.7475 0.8833 0.8833 0.8057 0.8057 0.7221 0.7221 0.3547 0.3547
0.6953 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.16777220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08382810
PAW double counting = 18898.81219098 -18754.33792213
entropy T*S EENTRO = 0.05005141
eigenvalues EBANDS = -2133.36764315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49984139 eV
energy without entropy = -383.54989281 energy(sigma->0) = -383.51652520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4141964E-03 (-0.1621218E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1455657 magnetization
Broyden mixing:
rms(total) = 0.58872E-03 rms(broyden)= 0.58596E-03
rms(prec ) = 0.67010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
8.2175 5.1734 2.6033 2.6033 1.9562 1.7048 1.7048 1.1162 1.1162 1.0521
0.9641 0.9641 0.9219 0.7455 0.7455 0.8015 0.8015 0.7236 0.7236 0.3547
0.3547 0.6965 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.21678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08356395
PAW double counting = 18898.20715411 -18753.73295697
entropy T*S EENTRO = 0.05004338
eigenvalues EBANDS = -2133.31869593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50025559 eV
energy without entropy = -383.55029897 energy(sigma->0) = -383.51693672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2686354E-03 (-0.1028406E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1455437 magnetization
Broyden mixing:
rms(total) = 0.42316E-03 rms(broyden)= 0.42239E-03
rms(prec ) = 0.46368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
8.3548 5.3578 2.8038 2.6770 1.8952 1.8018 1.8018 1.2217 1.0278 1.0278
0.9383 0.9383 0.7454 0.7454 0.8838 0.8838 0.8257 0.8257 0.7167 0.7167
0.3547 0.3547 0.6850 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.24286940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08349882
PAW double counting = 18898.42298244 -18753.94892098
entropy T*S EENTRO = 0.05008547
eigenvalues EBANDS = -2133.29272617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50052423 eV
energy without entropy = -383.55060970 energy(sigma->0) = -383.51721938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6299060E-04 (-0.2628314E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1455394 magnetization
Broyden mixing:
rms(total) = 0.49397E-03 rms(broyden)= 0.49366E-03
rms(prec ) = 0.54063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
8.4613 5.5095 2.7099 2.7099 2.1179 2.1179 1.5012 1.2561 1.2561 1.1049
1.1049 0.9935 0.9935 0.7454 0.7454 0.3547 0.3547 0.7968 0.7968 0.8743
0.8743 0.7194 0.7194 0.7003 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.24785526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08323916
PAW double counting = 18898.28506616 -18753.81092211
entropy T*S EENTRO = 0.05007705
eigenvalues EBANDS = -2133.28761782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50058722 eV
energy without entropy = -383.55066427 energy(sigma->0) = -383.51727957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4682333E-04 (-0.1542653E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1455592 magnetization
Broyden mixing:
rms(total) = 0.16671E-03 rms(broyden)= 0.16556E-03
rms(prec ) = 0.19373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
8.6118 5.9502 3.4606 2.8049 2.1285 2.1285 1.8556 1.3785 1.3785 1.0999
1.0999 0.9671 0.9671 1.0081 0.3547 0.3547 0.7457 0.7457 0.8779 0.8779
0.7923 0.7923 0.7184 0.7184 0.6915 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.24292644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08284801
PAW double counting = 18898.32369179 -18753.84947183
entropy T*S EENTRO = 0.05006673
eigenvalues EBANDS = -2133.29226789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50063404 eV
energy without entropy = -383.55070077 energy(sigma->0) = -383.51732295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5123327E-04 (-0.2240614E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1455669 magnetization
Broyden mixing:
rms(total) = 0.25516E-03 rms(broyden)= 0.25447E-03
rms(prec ) = 0.27275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
8.7172 6.0344 3.4545 2.7228 2.0918 2.0918 2.0966 1.3951 1.1606 1.1606
1.0869 1.0869 0.3547 0.3547 0.7454 0.7454 0.9441 0.9441 0.9433 0.9433
0.8087 0.8087 0.7190 0.7190 0.7663 0.7019 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.25457808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08290540
PAW double counting = 18898.22646984 -18753.75223263
entropy T*S EENTRO = 0.05004829
eigenvalues EBANDS = -2133.28072368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50068527 eV
energy without entropy = -383.55073356 energy(sigma->0) = -383.51736804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3422958E-05 (-0.5455373E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1455669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.18572000
-Hartree energ DENC = -20144.25885565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08300958
PAW double counting = 18898.26412432 -18753.78992170
entropy T*S EENTRO = 0.05005531
eigenvalues EBANDS = -2133.27652615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50068870 eV
energy without entropy = -383.55074401 energy(sigma->0) = -383.51737380
--------------------------------------------------------------------------------------------------------
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 -57.5871 2 -57.4205 3 -57.9738 4 -57.6511 5 -57.5883
6 -58.0284 7 -93.0726 8 -93.5159 9 -93.0534 10 -92.7886
11 -92.7813 12 -93.2054 13 -93.5737 14 -93.1464 15 -92.8321
16 -92.7963 17 -79.3764 18 -79.7032 19 -80.4509 20 -80.2602
21 -79.5012 22 -79.8051 23 -80.4894 24 -80.2892 25 -71.9722
26 -72.2373 27 -72.2624 28 -71.9511 29 -72.1570 30 -72.3398
31 -41.7137 32 -41.6191 33 -43.3939 34 -41.2227 35 -41.1773
36 -41.2846 37 -41.7728 38 -41.8045 39 -41.7381 40 -44.7454
41 -44.6209 42 -39.7984 43 -39.7666 44 -39.7172 45 -39.7846
46 -39.7252 47 -39.8257 48 -42.9594 49 -42.8993 50 -42.8327
51 -43.0845 52 -41.7648 53 -41.6813 54 -43.5740 55 -41.3862
56 -41.3198 57 -41.4599 58 -41.8087 59 -41.8418 60 -41.7822
61 -44.8158 62 -44.7718 63 -39.9051 64 -39.8438 65 -39.8774
66 -39.8120 67 -39.7350 68 -39.7863 69 -42.8605 70 -42.9359
71 -43.0958 72 -42.9989
E-fermi : -5.1936 XC(G=0): -1.0408 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0633 2.00000
2 -25.0128 2.00000
3 -24.5134 2.00000
4 -24.4469 2.00000
5 -24.1474 2.00000
6 -24.0454 2.00000
7 -23.6404 2.00000
8 -23.5172 2.00000
9 -20.5165 2.00000
10 -20.5112 2.00000
11 -20.3280 2.00000
12 -20.3278 2.00000
13 -19.5603 2.00000
14 -19.5233 2.00000
15 -17.2874 2.00000
16 -17.2338 2.00000
17 -16.7971 2.00000
18 -16.7074 2.00000
19 -16.4036 2.00000
20 -16.2834 2.00000
21 -13.7174 2.00000
22 -13.5908 2.00000
23 -13.3729 2.00000
24 -13.2356 2.00000
25 -12.8089 2.00000
26 -12.7581 2.00000
27 -12.5581 2.00000
28 -12.5176 2.00000
29 -12.2779 2.00000
30 -12.1552 2.00000
31 -11.7061 2.00000
32 -11.6472 2.00000
33 -11.4526 2.00000
34 -11.3472 2.00000
35 -11.2933 2.00000
36 -11.2903 2.00000
37 -10.5573 2.00000
38 -10.5236 2.00000
39 -10.2447 2.00000
40 -10.1891 2.00000
41 -9.9963 2.00000
42 -9.9396 2.00000
43 -9.8391 2.00000
44 -9.7940 2.00000
45 -9.6533 2.00000
46 -9.6220 2.00000
47 -9.5639 2.00000
48 -9.4895 2.00000
49 -9.4616 2.00000
50 -9.3868 2.00000
51 -9.2663 2.00000
52 -9.1687 2.00000
53 -9.1560 2.00000
54 -9.0951 2.00000
55 -9.0806 2.00000
56 -8.9560 2.00000
57 -8.7908 2.00000
58 -8.7360 2.00000
59 -8.6429 2.00000
60 -8.6284 2.00000
61 -8.4844 2.00000
62 -8.4567 2.00000
63 -8.2289 2.00000
64 -8.1933 2.00000
65 -8.0870 2.00000
66 -8.0821 2.00000
67 -7.9288 2.00000
68 -7.9257 2.00000
69 -7.8289 2.00000
70 -7.8153 2.00000
71 -7.5425 2.00000
72 -7.4692 2.00000
73 -7.4392 2.00000
74 -7.3562 2.00000
75 -7.1874 2.00000
76 -7.1000 2.00000
77 -7.0813 2.00000
78 -7.0342 2.00000
79 -6.8787 2.00000
80 -6.8585 2.00000
81 -6.7702 2.00000
82 -6.7382 2.00000
83 -6.7008 2.00000
84 -6.5716 2.00000
85 -6.0990 2.00000
86 -6.0514 2.00000
87 -5.9590 2.00000
88 -5.9019 2.00001
89 -5.4053 2.06032
90 -5.3985 2.05498
91 -5.3531 1.97861
92 -5.3298 1.90608
93 -0.8292 -0.00000
94 -0.7835 -0.00000
95 -0.3711 -0.00000
96 -0.3463 -0.00000
97 -0.2081 -0.00000
98 -0.1074 -0.00000
99 -0.0721 -0.00000
100 -0.0485 -0.00000
101 0.1378 0.00000
102 0.2374 0.00000
103 0.2851 0.00000
104 0.3301 0.00000
105 0.3708 0.00000
106 0.4062 0.00000
107 0.5083 0.00000
108 0.5231 0.00000
109 0.5412 0.00000
110 0.5957 0.00000
111 0.6330 0.00000
112 0.6585 0.00000
113 0.6707 0.00000
114 0.6923 0.00000
115 0.7457 0.00000
116 0.7546 0.00000
117 0.8018 0.00000
118 0.8114 0.00000
119 0.8292 0.00000
120 0.8377 0.00000
121 0.9003 0.00000
122 0.9165 0.00000
123 0.9225 0.00000
124 1.0302 0.00000
125 1.0450 0.00000
126 1.0761 0.00000
127 1.0963 0.00000
128 1.1133 0.00000
129 1.1408 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.100 0.201 -0.042 0.015 0.031 -0.007
-3.077 1.332 -0.075 -0.158 0.038 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.042 0.038 -0.005 0.001 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5055.62160 3572.90497 5158.64657 598.60100 -446.51295 1356.02048
Hartree 7057.46869 5698.21507 7388.59377 499.72550 -375.47399 1316.04732
E(xc) -723.76022 -723.94752 -723.78912 0.27188 -0.30636 -0.11366
Local -14106.31314-11258.85767-14514.24641 -1091.01592 800.38539 -2674.14074
n-local -65.28275 -62.97667 -64.53569 0.12775 -0.20511 -1.48871
augment 11.04046 10.14874 10.06536 -0.31092 1.46955 -0.03259
Kinetic 2746.62746 2740.39356 2721.23930 -7.31283 20.87770 3.87276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8351610 -11.3567689 -11.2634771 0.0864457 0.2342233 0.1648518
in kB -2.1068919 -2.0217286 -2.0051208 0.0153890 0.0416964 0.0293469
external PRESSURE = -2.0445804 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
-----------------------------------------------------------------------------------------------
0.917E+02 -.320E+02 -.107E+03 -.906E+02 0.306E+02 0.104E+03 -.113E+01 0.133E+01 0.325E+01 -.203E-04 -.319E-04 0.152E-03
0.525E+02 0.182E+03 0.261E+02 -.521E+02 -.179E+03 -.258E+02 -.332E+00 -.302E+01 -.317E+00 0.687E-04 -.164E-03 -.145E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.171E+01 -.256E+01 -.250E+00 -.243E-04 -.212E-05 0.376E-05
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0.866E+02 -.523E+02 -.856E+02 -.837E+02 0.517E+02 0.844E+02 -.289E+01 0.577E+00 0.119E+01 -.956E-04 0.143E-03 0.447E-03
0.568E+02 -.146E+03 -.614E+02 -.546E+02 0.144E+03 0.601E+02 -.223E+01 0.168E+01 0.131E+01 -.733E-04 -.246E-04 0.223E-03
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-.925E+02 -.608E+02 0.261E+03 0.128E+03 0.569E+02 -.272E+03 -.354E+02 0.401E+01 0.109E+02 0.750E-04 -.762E-04 -.244E-03
0.645E+02 -.538E+02 -.100E+03 -.712E+02 0.503E+02 0.117E+03 0.662E+01 0.350E+01 -.172E+02 0.373E-03 -.976E-04 0.252E-03
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0.427E+02 0.275E+02 -.720E+02 -.444E+02 -.302E+02 0.762E+02 0.166E+01 0.269E+01 -.422E+01 -.221E-04 -.221E-04 0.972E-04
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0.484E+02 0.580E+02 0.410E+02 -.523E+02 -.597E+02 -.443E+02 0.388E+01 0.168E+01 0.329E+01 0.109E-04 -.471E-04 -.345E-04
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0.225E+01 0.679E+02 0.275E+02 0.953E+00 -.719E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 -.822E-05 0.150E-04 -.577E-05
0.632E+02 -.614E+02 0.921E+02 -.677E+02 0.654E+02 -.975E+02 0.454E+01 -.409E+01 0.552E+01 0.586E-04 -.545E-04 0.230E-05
0.112E+03 0.563E+00 -.435E+02 -.119E+03 -.233E+01 0.466E+02 0.721E+01 0.186E+01 -.317E+01 -.345E-04 -.156E-04 0.576E-04
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0.664E+01 -.625E+02 -.270E+02 -.674E+01 0.650E+02 0.290E+02 0.769E-01 -.246E+01 -.192E+01 -.341E-05 -.320E-04 0.484E-04
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0.245E+02 0.596E+02 -.120E+01 -.264E+02 -.616E+02 -.787E-01 0.194E+01 0.204E+01 0.127E+01 0.333E-04 0.190E-04 0.214E-04
-.187E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.319E+02 -.248E+01 0.147E+01 -.122E+01 -.295E-04 0.350E-04 0.233E-05
0.851E+02 -.190E+02 -.253E+02 -.921E+02 0.213E+02 0.241E+02 0.680E+01 -.225E+01 0.118E+01 0.231E-04 0.104E-04 0.205E-04
-.190E+02 -.438E+02 -.775E+02 0.222E+02 0.479E+02 0.820E+02 -.329E+01 -.422E+01 -.463E+01 0.785E-05 0.109E-04 -.121E-04
-.442E+02 -.384E+02 0.669E+02 0.486E+02 0.404E+02 -.714E+02 -.458E+01 -.210E+01 0.483E+01 -.878E-05 0.632E-05 -.199E-04
-.609E+01 -.547E+02 -.599E+02 0.740E+01 0.582E+02 0.668E+02 -.125E+01 -.338E+01 -.649E+01 -.229E-04 -.100E-04 0.121E-04
-.197E+02 -.998E+01 -.855E+02 0.192E+02 0.101E+02 0.907E+02 0.512E+00 -.848E-01 -.524E+01 -.276E-04 -.207E-04 0.113E-03
-.927E+02 0.159E+02 -.753E+01 0.976E+02 -.177E+02 0.665E+01 -.491E+01 0.177E+01 0.880E+00 0.262E-04 -.316E-04 0.247E-04
-.342E+02 -.627E+02 0.746E+02 0.373E+02 0.697E+02 -.776E+02 -.297E+01 -.695E+01 0.298E+01 0.133E-04 0.153E-04 -.634E-04
0.167E+02 -.376E+01 -.798E+02 -.168E+02 0.280E+01 0.852E+02 0.108E+00 0.946E+00 -.530E+01 -.104E-04 -.136E-04 0.160E-03
0.462E+02 0.255E+02 0.733E+01 -.494E+02 -.292E+02 -.966E+01 0.326E+01 0.365E+01 0.231E+01 -.420E-04 0.110E-04 0.819E-04
0.425E+02 -.631E+02 -.886E+01 -.446E+02 0.679E+02 0.803E+01 0.218E+01 -.480E+01 0.813E+00 -.334E-04 0.358E-04 0.768E-04
0.117E+02 -.813E+02 0.139E+02 -.119E+02 0.863E+02 -.161E+02 0.173E+00 -.493E+01 0.211E+01 -.141E-04 -.400E-04 0.458E-04
0.458E+01 -.348E+02 -.732E+02 -.432E+01 0.354E+02 0.785E+02 -.252E+00 -.550E+00 -.530E+01 -.148E-04 -.172E-04 0.812E-04
0.626E+02 -.138E+02 -.598E+00 -.673E+02 0.115E+02 -.460E+00 0.475E+01 0.230E+01 0.105E+01 -.230E-04 -.165E-04 0.468E-04
-.326E+02 -.892E+02 0.866E+02 0.344E+02 0.956E+02 -.916E+02 -.182E+01 -.636E+01 0.504E+01 -.193E-04 -.847E-04 -.298E-04
-.369E+02 -.891E+02 -.728E+02 0.372E+02 0.952E+02 0.788E+02 -.381E+00 -.600E+01 -.588E+01 -.200E-04 0.803E-04 0.152E-03
-.452E+02 0.149E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.713E+00 0.159E+00 0.298E+01 0.128E-03 0.102E-03 -.569E-04
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.265E+02 0.208E+02 -.242E+01 0.852E+00 -.170E+01 0.293E-04 0.262E-05 0.210E-03
0.384E+02 0.422E+02 -.490E+00 -.411E+02 -.435E+02 0.150E+01 0.265E+01 0.134E+01 -.978E+00 -.218E-03 -.110E-04 0.871E-04
0.810E+01 0.391E+00 0.514E+02 -.863E+01 0.139E+01 -.538E+02 0.533E+00 -.177E+01 0.249E+01 -.117E-03 0.146E-03 -.113E-03
0.396E+02 -.324E+01 -.262E+02 -.419E+02 0.520E+01 0.264E+02 0.233E+01 -.198E+01 -.211E+00 0.134E-03 -.127E-04 0.292E-03
0.191E+02 0.563E+02 -.244E+02 -.201E+02 -.592E+02 0.248E+02 0.107E+01 0.286E+01 -.384E+00 0.111E-03 0.149E-03 0.253E-03
-.269E+02 -.580E+02 -.536E+02 0.281E+02 0.646E+02 0.551E+02 -.129E+01 -.679E+01 -.153E+01 -.221E-03 -.102E-02 -.111E-03
-.753E+02 0.564E+02 -.445E+02 0.811E+02 -.606E+02 0.460E+02 -.575E+01 0.410E+01 -.149E+01 -.885E-03 0.630E-03 -.119E-03
-.693E+02 0.116E+02 0.653E+02 0.746E+02 -.100E+02 -.704E+02 -.520E+01 -.152E+01 0.491E+01 0.459E-03 0.151E-03 -.375E-03
-.335E+02 0.831E+02 -.321E+02 0.353E+02 -.882E+02 0.361E+02 -.185E+01 0.537E+01 -.415E+01 0.173E-03 -.419E-03 0.397E-03
-----------------------------------------------------------------------------------------------
0.417E+02 -.605E+02 -.318E+02 -.171E-12 -.171E-12 0.284E-13 -.417E+02 0.605E+02 0.318E+02 -.241E-04 0.292E-03 0.992E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08034 10.58644 4.57846 0.033421 -0.028415 -0.026787
7.62957 7.97135 3.85635 0.003718 -0.002715 -0.005508
3.72461 9.16150 3.10452 -0.011612 -0.014837 -0.000889
19.73116 12.74489 7.60522 0.004398 0.003986 0.027710
16.82902 11.57574 7.63303 0.017188 0.002204 -0.028998
18.22971 15.48204 7.59772 -0.018375 -0.014953 -0.013427
7.69165 9.83437 3.95118 0.076344 0.013559 0.041671
4.67757 10.75087 3.36727 0.040553 -0.078941 0.042473
10.44199 10.82945 5.09595 -0.025956 -0.150819 0.050371
13.12030 9.53521 5.11498 -0.072703 0.043660 0.028198
10.87263 8.48386 6.96564 -0.022112 0.056175 -0.064645
18.54787 11.46045 6.89705 0.037375 -0.036635 -0.050464
19.66279 14.47444 6.92625 -0.059742 0.034928 -0.013975
19.46132 8.40901 6.84350 0.007386 0.005166 -0.011719
17.50456 6.38522 5.77996 0.055387 0.051668 -0.085734
17.35483 7.28498 8.69994 -0.025392 -0.034071 0.120709
8.06284 10.48075 2.47547 -0.074672 0.059868 -0.070800
8.90417 10.23444 5.00636 -0.039078 0.030905 -0.026194
5.40488 11.25958 1.94875 -0.059806 0.110087 -0.126420
3.62649 11.96913 3.79275 -0.390311 -0.000930 0.140363
18.48416 11.62018 5.24879 -0.087494 -0.122963 0.117574
19.15762 9.97022 7.26486 -0.051301 0.019285 -0.012397
19.57439 14.24380 5.26792 -0.073338 -0.008554 0.054794
21.07773 15.32123 7.16080 0.050334 -0.105586 -0.087840
11.48836 9.57647 5.73009 -0.040794 -0.019152 0.011148
9.98529 9.23218 8.24348 0.238067 0.071956 0.145679
13.78398 11.12635 5.21735 0.240627 -0.054635 -0.713041
18.09536 7.36816 7.10826 0.032667 0.003411 -0.065079
18.40388 7.66435 10.01204 -0.068852 0.252241 -0.011793
18.54943 5.13097 5.21070 -0.098569 -0.249503 0.320245
5.72635 10.01770 5.45459 0.008112 0.002532 0.036699
6.31787 11.60484 4.93433 -0.004835 -0.006123 0.005431
7.30565 10.91058 2.01888 0.090223 -0.090140 0.083994
7.47364 7.50747 4.84127 -0.015116 0.013859 0.019654
8.58067 7.58816 3.45654 -0.004089 -0.000267 -0.017172
6.82550 7.63714 3.18443 -0.014612 -0.034315 -0.018776
2.93045 9.29250 2.35285 0.004276 -0.006954 0.006498
3.25440 8.81338 4.03806 0.000778 -0.002106 -0.009603
4.38979 8.35864 2.75112 -0.011718 0.009914 0.005047
4.84827 11.73672 1.30954 0.067434 -0.056948 0.067675
2.76351 11.71487 4.17212 0.314363 0.091829 -0.143731
10.93610 11.23453 3.75623 0.041455 0.023366 -0.081971
10.39876 12.00003 6.01165 -0.017454 0.069421 0.051393
13.82888 8.47692 5.89317 0.041847 -0.036795 0.036984
13.17418 9.18984 3.66410 0.014396 0.017915 -0.028208
9.93163 7.50442 6.35290 -0.005717 -0.019810 -0.008085
12.05749 7.79687 7.54863 0.001530 0.000341 0.026060
9.04019 9.55924 8.07245 -0.128738 0.027643 -0.036069
10.46122 9.85357 8.90083 -0.080665 -0.109583 -0.109856
14.46819 11.42924 4.51343 -0.261648 -0.123062 0.264718
13.96325 11.57553 6.10099 0.059312 0.165129 0.407268
19.61524 12.77272 8.70239 0.002947 0.022268 -0.000518
20.75495 12.37863 7.41135 0.001751 -0.039181 -0.001397
18.84699 12.46401 4.91449 0.061752 0.101690 -0.023010
16.81896 11.38686 8.71656 0.044366 -0.011950 0.013894
16.16765 10.83430 7.15940 0.016087 -0.021710 -0.015422
16.38919 12.57022 7.46240 0.010965 0.027654 -0.016502
18.20535 16.49244 7.16046 -0.003700 -0.007941 -0.001040
18.29746 15.59155 8.69331 0.016268 -0.006916 -0.046992
17.26309 15.00110 7.38001 0.032330 0.008721 -0.009923
19.78654 15.00074 4.69991 0.014611 0.018034 -0.014100
21.09306 16.00431 7.84336 -0.004702 0.110957 0.123864
19.80347 8.30704 5.39020 0.004957 0.007821 0.025392
20.63670 7.99359 7.66584 -0.034116 0.006718 -0.015402
16.25054 5.75142 6.26941 -0.036784 -0.019759 0.030172
17.26128 7.23896 4.58168 0.001011 0.010029 0.032744
16.22581 8.25941 8.79980 0.014208 -0.016263 -0.004856
16.85204 5.88837 8.87231 0.017163 0.032476 -0.007328
18.60028 8.64514 10.22031 -0.031548 -0.184736 -0.027255
19.21958 7.09266 10.20794 0.071618 -0.054209 0.012899
19.27885 5.34450 4.54221 0.152806 0.049540 -0.142961
18.82883 4.35828 5.82104 -0.068488 0.194522 -0.155433
-----------------------------------------------------------------------------------
total drift: 0.024549 -0.031672 -0.005513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5006886966 eV
energy without entropy= -383.5507440070 energy(sigma->0) = -383.51737380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.502 0.017 2.190
7 0.667 0.958 0.332 1.958
8 0.673 0.961 0.320 1.955
9 0.678 0.963 0.266 1.906
10 0.679 0.985 0.239 1.902
11 0.679 0.980 0.234 1.894
12 0.665 0.955 0.332 1.952
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.273 1.910
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.243 2.949 0.010 4.202
18 1.236 2.970 0.005 4.210
19 1.242 2.952 0.010 4.204
20 1.245 2.941 0.010 4.196
21 1.243 2.950 0.010 4.203
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.202
25 0.974 2.192 0.006 3.172
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.962 2.237 0.014 3.213
30 0.964 2.232 0.014 3.210
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.154
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 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.158 0.004 0.000 0.162
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.162 0.004 0.000 0.166
71 0.162 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.76 3.03 91.88
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 689.469
User time (sec): 622.033
System time (sec): 67.436
Elapsed time (sec): 690.581
Maximum memory used (kb): 1303280.
Average memory used (kb): N/A
Minor page faults: 389797
Major page faults: 0
Voluntary context switches: 11516