./iterations/neb0_image01_iter14_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 01:10:19
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 0.202 0.529 0.306- 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 0.508- 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 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 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 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 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 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 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 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 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 0.580- 5 1.10
56 0.539 0.542 0.476- 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 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
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)
0.202494760 0.529200650 0.305656210
0.254479980 0.399028020 0.256818570
0.124271770 0.457970970 0.206922050
0.657678060 0.636644590 0.507015380
0.561078220 0.578929110 0.508184520
0.607744650 0.773749220 0.506891480
0.256424090 0.492204050 0.263845020
0.155810350 0.537672190 0.224651590
0.347909010 0.541411000 0.339870100
0.437099840 0.476924120 0.340704100
0.362280660 0.424285710 0.464296870
0.618185860 0.572815230 0.459116290
0.655320660 0.723279650 0.462140460
0.648517890 0.420196320 0.455513420
0.583599730 0.318790480 0.385109810
0.578507710 0.364672500 0.580071740
0.269042480 0.525351120 0.166061900
0.296438350 0.512415930 0.334767330
0.180320780 0.563453820 0.130363310
0.120480610 0.598817980 0.251615370
0.615948220 0.581063710 0.349455860
0.637922480 0.498063140 0.483427180
0.651089800 0.712511290 0.351671340
0.702906140 0.764682370 0.477816030
0.382666970 0.478511800 0.381531370
0.333137270 0.462084610 0.549715410
0.459072070 0.556638080 0.346894410
0.603164990 0.367998510 0.473616180
0.613692890 0.383431010 0.667074250
0.618646370 0.256099550 0.347818040
0.190896660 0.500571810 0.364126360
0.210353050 0.580025190 0.329824990
0.243506880 0.545423700 0.135288240
0.249324140 0.376034090 0.322651010
0.286196180 0.379985870 0.230058420
0.227704530 0.381918900 0.212140700
0.097753980 0.464159040 0.156866620
0.108738340 0.440222140 0.269109200
0.146680140 0.418164110 0.183305560
0.161827670 0.586598930 0.087193910
0.092090930 0.586460520 0.277663530
0.364291630 0.561375040 0.250033380
0.346769660 0.600227220 0.400934880
0.461085080 0.424513600 0.393257820
0.439190440 0.459616700 0.243923810
0.330788370 0.375134300 0.424059750
0.401735750 0.390036670 0.503619490
0.301518110 0.478577080 0.538799270
0.349130690 0.492489910 0.593725130
0.481922020 0.571597620 0.300893170
0.464921670 0.578827290 0.406799610
0.653562120 0.638182390 0.580100250
0.691747860 0.617876490 0.494569590
0.628222070 0.623443510 0.327620800
0.561227770 0.568985650 0.580325950
0.539001710 0.541994460 0.476391830
0.546647070 0.628884040 0.497325490
0.606986850 0.824176160 0.477492000
0.609799890 0.779261990 0.579839360
0.575678150 0.749581230 0.491697940
0.659067160 0.749931440 0.313724730
0.703289170 0.799696830 0.522458740
0.660047320 0.415114400 0.358752570
0.687700450 0.399780650 0.510314060
0.541838460 0.286787220 0.417959190
0.575449730 0.361635120 0.305510130
0.541294010 0.414052810 0.586300660
0.561304080 0.295230420 0.591798180
0.620284820 0.432035210 0.681981400
0.640728210 0.354345270 0.680168180
0.643255490 0.267151060 0.303533680
0.628186890 0.218300130 0.389032990
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)
0.20249476 0.52920065 0.30565621
0.25447998 0.39902802 0.25681857
0.12427177 0.45797097 0.20692205
0.65767806 0.63664459 0.50701538
0.56107822 0.57892911 0.50818452
0.60774465 0.77374922 0.50689148
0.25642409 0.49220405 0.26384502
0.15581035 0.53767219 0.22465159
0.34790901 0.54141100 0.33987010
0.43709984 0.47692412 0.34070410
0.36228066 0.42428571 0.46429687
0.61818586 0.57281523 0.45911629
0.65532066 0.72327965 0.46214046
0.64851789 0.42019632 0.45551342
0.58359973 0.31879048 0.38510981
0.57850771 0.36467250 0.58007174
0.26904248 0.52535112 0.16606190
0.29643835 0.51241593 0.33476733
0.18032078 0.56345382 0.13036331
0.12048061 0.59881798 0.25161537
0.61594822 0.58106371 0.34945586
0.63792248 0.49806314 0.48342718
0.65108980 0.71251129 0.35167134
0.70290614 0.76468237 0.47781603
0.38266697 0.47851180 0.38153137
0.33313727 0.46208461 0.54971541
0.45907207 0.55663808 0.34689441
0.60316499 0.36799851 0.47361618
0.61369289 0.38343101 0.66707425
0.61864637 0.25609955 0.34781804
0.19089666 0.50057181 0.36412636
0.21035305 0.58002519 0.32982499
0.24350688 0.54542370 0.13528824
0.24932414 0.37603409 0.32265101
0.28619618 0.37998587 0.23005842
0.22770453 0.38191890 0.21214070
0.09775398 0.46415904 0.15686662
0.10873834 0.44022214 0.26910920
0.14668014 0.41816411 0.18330556
0.16182767 0.58659893 0.08719391
0.09209093 0.58646052 0.27766353
0.36429163 0.56137504 0.25003338
0.34676966 0.60022722 0.40093488
0.46108508 0.42451360 0.39325782
0.43919044 0.45961670 0.24392381
0.33078837 0.37513430 0.42405975
0.40173575 0.39003667 0.50361949
0.30151811 0.47857708 0.53879927
0.34913069 0.49248991 0.59372513
0.48192202 0.57159762 0.30089317
0.46492167 0.57882729 0.40679961
0.65356212 0.63818239 0.58010025
0.69174786 0.61787649 0.49456959
0.62822207 0.62344351 0.32762080
0.56122777 0.56898565 0.58032595
0.53900171 0.54199446 0.47639183
0.54664707 0.62888404 0.49732549
0.60698685 0.82417616 0.47749200
0.60979989 0.77926199 0.57983936
0.57567815 0.74958123 0.49169794
0.65906716 0.74993144 0.31372473
0.70328917 0.79969683 0.52245874
0.66004732 0.41511440 0.35875257
0.68770045 0.39978065 0.51031406
0.54183846 0.28678722 0.41795919
0.57544973 0.36163512 0.30551013
0.54129401 0.41405281 0.58630066
0.56130408 0.29523042 0.59179818
0.62028482 0.43203521 0.68198140
0.64072821 0.35434527 0.68016818
0.64325549 0.26715106 0.30353368
0.62818689 0.21830013 0.38903299
position of ions in cartesian coordinates (Angst):
6.07484280 10.58401300 4.58484315
7.63439940 7.98056040 3.85227855
3.72815310 9.15941940 3.10383075
19.73034180 12.73289180 7.60523070
16.83234660 11.57858220 7.62276780
18.23233950 15.47498440 7.60337220
7.69272270 9.84408100 3.95767530
4.67431050 10.75344380 3.36977385
10.43727030 10.82822000 5.09805150
13.11299520 9.53848240 5.11056150
10.86841980 8.48571420 6.96445305
18.54557580 11.45630460 6.88674435
19.65961980 14.46559300 6.93210690
19.45553670 8.40392640 6.83270130
17.50799190 6.37580960 5.77664715
17.35523130 7.29345000 8.70107610
8.07127440 10.50702240 2.49092850
8.89315050 10.24831860 5.02150995
5.40962340 11.26907640 1.95544965
3.61441830 11.97635960 3.77423055
18.47844660 11.62127420 5.24183790
19.13767440 9.96126280 7.25140770
19.53269400 14.25022580 5.27507010
21.08718420 15.29364740 7.16724045
11.48000910 9.57023600 5.72297055
9.99411810 9.24169220 8.24573115
13.77216210 11.13276160 5.20341615
18.09494970 7.35997020 7.10424270
18.41078670 7.66862020 10.00611375
18.55939110 5.12199100 5.21727060
5.72689980 10.01143620 5.46189540
6.31059150 11.60050380 4.94737485
7.30520640 10.90847400 2.02932360
7.47972420 7.52068180 4.83976515
8.58588540 7.59971740 3.45087630
6.83113590 7.63837800 3.18211050
2.93261940 9.28318080 2.35299930
3.26215020 8.80444280 4.03663800
4.40040420 8.36328220 2.74958340
4.85483010 11.73197860 1.30790865
2.76272790 11.72921040 4.16495295
10.92874890 11.22750080 3.75050070
10.40308980 12.00454440 6.01402320
13.83255240 8.49027200 5.89886730
13.17571320 9.19233400 3.65885715
9.92365110 7.50268600 6.36089625
12.05207250 7.80073340 7.55429235
9.04554330 9.57154160 8.08198905
10.47392070 9.84979820 8.90587695
14.45766060 11.43195240 4.51339755
13.94765010 11.57654580 6.10199415
19.60686360 12.76364780 8.70150375
20.75243580 12.35752980 7.41854385
18.84666210 12.46887020 4.91431200
16.83683310 11.37971300 8.70488925
16.17005130 10.83988920 7.14587745
16.39941210 12.57768080 7.45988235
18.20960550 16.48352320 7.16238000
18.29399670 15.58523980 8.69759040
17.27034450 14.99162460 7.37546910
19.77201480 14.99862880 4.70587095
21.09867510 15.99393660 7.83688110
19.80141960 8.30228800 5.38128855
20.63101350 7.99561300 7.65471090
16.25515380 5.73574440 6.26938785
17.26349190 7.23270240 4.58265195
16.23882030 8.28105620 8.79450990
16.83912240 5.90460840 8.87697270
18.60854460 8.64070420 10.22972100
19.22184630 7.08690540 10.20252270
19.29766470 5.34302120 4.55300520
18.84560670 4.36600260 5.83549485
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2377
Maximum index for augmentation-charges 1420 (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) : 0.1447272E+04 (-0.4419403E+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 = 13801.57626537
-Hartree energ DENC = -19320.17432368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72763960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02408908
eigenvalues EBANDS = -1103.73135376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27226879 eV
energy without entropy = 1447.24817971 energy(sigma->0) = 1447.26423910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223100E+04 (-0.1145936E+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 = 13801.57626537
-Hartree energ DENC = -19320.17432368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72763960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03579117
eigenvalues EBANDS = -2326.84265489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17266975 eV
energy without entropy = 224.13687858 energy(sigma->0) = 224.16073936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872644E+03 (-0.5838299E+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 = 13801.57626537
-Hartree energ DENC = -19320.17432368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72763960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03462521
eigenvalues EBANDS = -2914.10586187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09170319 eV
energy without entropy = -363.12632840 energy(sigma->0) = -363.10324492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043095E+02 (-0.7015518E+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 = 13801.57626537
-Hartree energ DENC = -19320.17432368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72763960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918155
eigenvalues EBANDS = -2984.54136452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52264950 eV
energy without entropy = -433.56183105 energy(sigma->0) = -433.53571002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572116E+01 (-0.1569620E+01)
number of electron 184.0000062 magnetization
augmentation part 8.2865938 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -19320.17432368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72763960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940625
eigenvalues EBANDS = -2986.11370543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09476571 eV
energy without entropy = -435.13417195 energy(sigma->0) = -435.10790112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599169E+02 (-0.1480754E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3925846 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -19749.02834407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04390957
PAW double counting = 10122.04776219 -9976.55703229
entropy T*S EENTRO = 0.04809492
eigenvalues EBANDS = -2531.47544012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10307884 eV
energy without entropy = -389.15117376 energy(sigma->0) = -389.11911048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474494E+01 (-0.1350626E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0999188 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -19891.87832427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26582076
PAW double counting = 15016.33426218 -14871.56428906
entropy T*S EENTRO = 0.02839211
eigenvalues EBANDS = -2392.63241713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62858443 eV
energy without entropy = -385.65697654 energy(sigma->0) = -385.63804847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477730E+01 (-0.2095345E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1967000 magnetization
Broyden mixing:
rms(total) = 0.43235E+00 rms(broyden)= 0.43227E+00
rms(prec ) = 0.45194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2745 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -19965.01888596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25575979
PAW double counting = 17232.91134095 -17088.35124710
entropy T*S EENTRO = 0.04081976
eigenvalues EBANDS = -2321.80661246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15085404 eV
energy without entropy = -384.19167381 energy(sigma->0) = -384.16446063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5431848E+00 (-0.1689257E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1677274 magnetization
Broyden mixing:
rms(total) = 0.13804E+00 rms(broyden)= 0.13787E+00
rms(prec ) = 0.15684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2894 1.0827 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20047.91288283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46689381
PAW double counting = 18918.81410603 -18774.56360123
entropy T*S EENTRO = 0.02537345
eigenvalues EBANDS = -2242.25552942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60766922 eV
energy without entropy = -383.63304267 energy(sigma->0) = -383.61612704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6389721E-01 (-0.3611984E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1601065 magnetization
Broyden mixing:
rms(total) = 0.10453E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.12134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
2.3094 1.0942 1.0251 0.7568 0.7568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20063.98551130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87950523
PAW double counting = 18976.38949417 -18832.10775471
entropy T*S EENTRO = 0.03190672
eigenvalues EBANDS = -2226.56938309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54377201 eV
energy without entropy = -383.57567873 energy(sigma->0) = -383.55440758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2843814E-01 (-0.2112189E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1555084 magnetization
Broyden mixing:
rms(total) = 0.96873E-01 rms(broyden)= 0.96684E-01
rms(prec ) = 0.11438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.2487 1.3248 1.0965 1.0965 0.9133 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20073.09588690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09054407
PAW double counting = 19001.53961455 -18857.23402478
entropy T*S EENTRO = 0.04125024
eigenvalues EBANDS = -2217.67480201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51533387 eV
energy without entropy = -383.55658411 energy(sigma->0) = -383.52908395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2197271E-01 (-0.2461992E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1590988 magnetization
Broyden mixing:
rms(total) = 0.88021E-01 rms(broyden)= 0.87757E-01
rms(prec ) = 0.10138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.0666 1.8829 1.0627 1.0627 0.7505 0.7505 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20087.85482966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31791783
PAW double counting = 18984.18392203 -18839.82014356
entropy T*S EENTRO = 0.04463039
eigenvalues EBANDS = -2203.18282916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49336116 eV
energy without entropy = -383.53799155 energy(sigma->0) = -383.50823795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1472204E-01 (-0.1717497E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1541610 magnetization
Broyden mixing:
rms(total) = 0.74121E-01 rms(broyden)= 0.73845E-01
rms(prec ) = 0.87084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.1330 2.1330 1.0928 1.0928 0.7793 0.7793 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20097.93205144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50419018
PAW double counting = 18974.64595977 -18830.25846604
entropy T*S EENTRO = 0.04600670
eigenvalues EBANDS = -2193.30224925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47863912 eV
energy without entropy = -383.52464582 energy(sigma->0) = -383.49397468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1371305E-01 (-0.5227381E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1528292 magnetization
Broyden mixing:
rms(total) = 0.41982E-01 rms(broyden)= 0.41789E-01
rms(prec ) = 0.52173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.5761 2.5761 1.0977 1.0977 0.9349 0.9349 0.8409 0.3877 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20109.54388741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69823394
PAW double counting = 18968.74576488 -18824.33261023
entropy T*S EENTRO = 0.04408257
eigenvalues EBANDS = -2181.89448079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46492607 eV
energy without entropy = -383.50900863 energy(sigma->0) = -383.47962026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2581507E-02 (-0.1968454E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1502931 magnetization
Broyden mixing:
rms(total) = 0.31016E-01 rms(broyden)= 0.30872E-01
rms(prec ) = 0.38034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.9343 2.6048 1.1311 1.1311 1.0755 0.9253 0.9253 0.5739 0.4080 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20127.00657545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95206083
PAW double counting = 18946.94542483 -18802.49699323
entropy T*S EENTRO = 0.04505806
eigenvalues EBANDS = -2164.71929058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46234456 eV
energy without entropy = -383.50740262 energy(sigma->0) = -383.47736392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4747726E-02 (-0.1171493E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1493174 magnetization
Broyden mixing:
rms(total) = 0.20210E-01 rms(broyden)= 0.20153E-01
rms(prec ) = 0.25723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.3755 2.5249 1.1617 1.1617 0.9776 0.9776 0.9544 0.7972 0.7217 0.4008
0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20135.36137426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04739520
PAW double counting = 18932.42421624 -18787.96780084
entropy T*S EENTRO = 0.04657087
eigenvalues EBANDS = -2156.47407047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46709229 eV
energy without entropy = -383.51366315 energy(sigma->0) = -383.48261591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6869094E-02 (-0.2653942E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1486923 magnetization
Broyden mixing:
rms(total) = 0.16370E-01 rms(broyden)= 0.16328E-01
rms(prec ) = 0.20432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
3.6453 2.5086 1.2517 1.2314 1.2314 1.0244 1.0244 0.8158 0.8158 0.5667
0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20141.82183138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09832827
PAW double counting = 18919.21034053 -18774.74750420
entropy T*S EENTRO = 0.04858875
eigenvalues EBANDS = -2150.07985431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47396138 eV
energy without entropy = -383.52255013 energy(sigma->0) = -383.49015763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9477118E-02 (-0.3350697E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1476210 magnetization
Broyden mixing:
rms(total) = 0.14677E-01 rms(broyden)= 0.14636E-01
rms(prec ) = 0.17548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
3.7734 2.5346 1.4579 1.4579 1.0547 1.0547 0.9914 0.9914 0.7956 0.7956
0.5739 0.4056 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20147.92109223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13735138
PAW double counting = 18912.50177617 -18768.03898007
entropy T*S EENTRO = 0.05091179
eigenvalues EBANDS = -2144.03137651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48343850 eV
energy without entropy = -383.53435029 energy(sigma->0) = -383.50040910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6851491E-02 (-0.4165198E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1484083 magnetization
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.13938E-01
rms(prec ) = 0.15517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
4.0778 2.5482 1.9603 1.3424 1.0325 1.0325 1.0073 1.0073 0.8003 0.8003
0.4062 0.4062 0.5391 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20150.68147626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13940886
PAW double counting = 18910.94132734 -18766.47714459
entropy T*S EENTRO = 0.04962169
eigenvalues EBANDS = -2141.27999800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49028999 eV
energy without entropy = -383.53991168 energy(sigma->0) = -383.50683055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3672494E-02 (-0.1086170E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1483702 magnetization
Broyden mixing:
rms(total) = 0.14518E-01 rms(broyden)= 0.14514E-01
rms(prec ) = 0.15777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
4.5477 2.5557 2.0970 0.9799 0.9799 1.2207 1.0739 1.0739 0.7581 0.7581
0.8018 0.8018 0.5234 0.4061 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20152.86286652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15051581
PAW double counting = 18910.87251105 -18766.40784180
entropy T*S EENTRO = 0.04962975
eigenvalues EBANDS = -2139.11388174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49396249 eV
energy without entropy = -383.54359223 energy(sigma->0) = -383.51050574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2024153E-02 (-0.1348663E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1483822 magnetization
Broyden mixing:
rms(total) = 0.13878E-01 rms(broyden)= 0.13861E-01
rms(prec ) = 0.15658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
5.0556 2.7972 2.4312 1.4077 1.1782 1.1782 1.1210 1.1210 0.7062 0.7062
0.8373 0.8373 0.6425 0.6425 0.4060 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20154.32859522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15982682
PAW double counting = 18909.79164376 -18765.32598439
entropy T*S EENTRO = 0.05048683
eigenvalues EBANDS = -2137.66133542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49598664 eV
energy without entropy = -383.54647347 energy(sigma->0) = -383.51281558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7055095E-02 (-0.1733140E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1479097 magnetization
Broyden mixing:
rms(total) = 0.82228E-02 rms(broyden)= 0.81823E-02
rms(prec ) = 0.90796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
5.7008 2.7315 2.4216 1.2831 1.2831 1.3540 0.9968 0.9968 1.0060 1.0060
0.7198 0.7198 0.4059 0.4059 0.5743 0.6307 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20156.17741486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15926696
PAW double counting = 18916.55583673 -18772.09079039
entropy T*S EENTRO = 0.04949271
eigenvalues EBANDS = -2135.81740386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50304173 eV
energy without entropy = -383.55253445 energy(sigma->0) = -383.51953931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1683629E-02 (-0.1724055E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1478812 magnetization
Broyden mixing:
rms(total) = 0.43368E-02 rms(broyden)= 0.43324E-02
rms(prec ) = 0.49334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
6.4275 3.0372 2.3918 1.3258 1.3258 1.3162 1.1094 1.1094 1.1020 1.1020
0.6588 0.6588 0.6982 0.6982 0.6809 0.6086 0.4060 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20156.82397548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16095474
PAW double counting = 18915.91440344 -18771.44827881
entropy T*S EENTRO = 0.04977736
eigenvalues EBANDS = -2135.17557759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50472536 eV
energy without entropy = -383.55450273 energy(sigma->0) = -383.52131782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3246495E-02 (-0.1625579E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1478091 magnetization
Broyden mixing:
rms(total) = 0.33444E-02 rms(broyden)= 0.33435E-02
rms(prec ) = 0.37738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
6.6638 3.0429 2.0762 2.0762 1.5290 1.5290 1.1517 1.1517 0.9870 0.9870
0.9119 0.6948 0.6948 0.7674 0.4059 0.4059 0.5875 0.6268 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20157.59435794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15811113
PAW double counting = 18916.60951043 -18772.14276689
entropy T*S EENTRO = 0.04983384
eigenvalues EBANDS = -2134.40627339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50797186 eV
energy without entropy = -383.55780569 energy(sigma->0) = -383.52458314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2520273E-02 (-0.3905140E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1480450 magnetization
Broyden mixing:
rms(total) = 0.43550E-02 rms(broyden)= 0.43360E-02
rms(prec ) = 0.48776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
7.2561 3.4018 2.3522 2.3522 1.4079 1.4079 1.0544 1.0544 1.1493 1.1493
0.6769 0.6769 0.8919 0.8110 0.8110 0.6875 0.6875 0.4059 0.4059 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20157.84710445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15392286
PAW double counting = 18916.99240140 -18772.52454608
entropy T*S EENTRO = 0.05026071
eigenvalues EBANDS = -2134.15339754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51049213 eV
energy without entropy = -383.56075284 energy(sigma->0) = -383.52724570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1379327E-02 (-0.9391476E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1479018 magnetization
Broyden mixing:
rms(total) = 0.24858E-02 rms(broyden)= 0.24825E-02
rms(prec ) = 0.27142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.5097 3.5423 2.3469 2.3469 1.3871 1.3871 1.4454 1.0635 1.0635 1.0862
1.0862 0.6876 0.6876 0.8301 0.8301 0.4059 0.4059 0.6654 0.6654 0.6772
0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.06403361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15168919
PAW double counting = 18917.90644465 -18773.43889318
entropy T*S EENTRO = 0.05014706
eigenvalues EBANDS = -2133.93519654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51187146 eV
energy without entropy = -383.56201852 energy(sigma->0) = -383.52858714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6508585E-03 (-0.5233793E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477961 magnetization
Broyden mixing:
rms(total) = 0.10695E-02 rms(broyden)= 0.10649E-02
rms(prec ) = 0.12209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
7.6229 3.9518 2.3045 2.3045 1.8316 1.2627 1.2627 1.1763 1.1763 1.1243
1.1243 0.9573 0.9573 0.6895 0.6895 0.4059 0.4059 0.6674 0.6674 0.7242
0.7242 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.14351061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15104441
PAW double counting = 18918.03793556 -18773.57053832
entropy T*S EENTRO = 0.05002345
eigenvalues EBANDS = -2133.85544778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51252232 eV
energy without entropy = -383.56254577 energy(sigma->0) = -383.52919680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5192421E-03 (-0.1972371E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1478214 magnetization
Broyden mixing:
rms(total) = 0.90165E-03 rms(broyden)= 0.90095E-03
rms(prec ) = 0.10055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
8.0633 4.5123 2.4331 2.4331 1.4712 1.4712 1.4521 1.4521 1.1356 1.1356
0.9386 0.9386 1.0395 1.0395 0.6890 0.6890 0.4059 0.4059 0.6661 0.6661
0.7230 0.7230 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.18014420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14998030
PAW double counting = 18918.43522518 -18773.96799594
entropy T*S EENTRO = 0.05000648
eigenvalues EBANDS = -2133.81808435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51304156 eV
energy without entropy = -383.56304804 energy(sigma->0) = -383.52971039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3558568E-03 (-0.1457846E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477946 magnetization
Broyden mixing:
rms(total) = 0.53060E-03 rms(broyden)= 0.52698E-03
rms(prec ) = 0.59508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
8.1640 5.0303 2.5730 2.5730 1.5108 1.5108 1.5867 1.5867 1.0183 1.0183
0.9911 0.9911 1.0855 1.0855 0.6893 0.6893 0.4059 0.4059 0.6707 0.6707
0.8725 0.8191 0.7202 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.23293074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14947923
PAW double counting = 18918.52522368 -18774.05818200
entropy T*S EENTRO = 0.04997399
eigenvalues EBANDS = -2133.76493254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51339742 eV
energy without entropy = -383.56337141 energy(sigma->0) = -383.53005541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1866232E-03 (-0.6462658E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477617 magnetization
Broyden mixing:
rms(total) = 0.54469E-03 rms(broyden)= 0.54430E-03
rms(prec ) = 0.59660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
8.3333 5.2538 2.6553 2.6553 1.8388 1.8388 1.4764 1.4764 1.1871 1.1871
0.6891 0.6891 1.0939 1.0939 0.9637 0.9637 0.4059 0.4059 0.8982 0.8982
0.6690 0.6690 0.5944 0.7100 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.24865179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14934684
PAW double counting = 18918.37880811 -18773.91182664
entropy T*S EENTRO = 0.04998353
eigenvalues EBANDS = -2133.74921506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51358404 eV
energy without entropy = -383.56356757 energy(sigma->0) = -383.53024522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8645258E-04 (-0.4604306E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477325 magnetization
Broyden mixing:
rms(total) = 0.44090E-03 rms(broyden)= 0.44084E-03
rms(prec ) = 0.48147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
8.4280 5.6316 2.7567 2.7567 1.9971 1.9971 1.4486 1.4486 1.0402 1.0402
1.0889 1.0889 1.0421 1.0421 0.9609 0.9609 0.6893 0.6893 0.9210 0.4059
0.4059 0.6683 0.6683 0.7415 0.7415 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.26576084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14936171
PAW double counting = 18918.20504793 -18773.73804564
entropy T*S EENTRO = 0.04998607
eigenvalues EBANDS = -2133.73223069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51367049 eV
energy without entropy = -383.56365656 energy(sigma->0) = -383.53033251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4317771E-04 (-0.1618420E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477363 magnetization
Broyden mixing:
rms(total) = 0.35490E-03 rms(broyden)= 0.35482E-03
rms(prec ) = 0.38771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
8.5822 5.8096 3.0867 2.5487 2.0222 2.0222 1.5904 1.5904 1.1688 1.1688
1.1948 1.1948 0.6892 0.6892 0.9577 0.9577 1.0314 1.0314 1.0330 0.4059
0.4059 0.6684 0.6684 0.8225 0.5945 0.7346 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.27317490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14922369
PAW double counting = 18918.09216740 -18773.62516801
entropy T*S EENTRO = 0.04998112
eigenvalues EBANDS = -2133.72471394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51371367 eV
energy without entropy = -383.56369479 energy(sigma->0) = -383.53037404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2842476E-04 (-0.2491202E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477913 magnetization
Broyden mixing:
rms(total) = 0.15747E-03 rms(broyden)= 0.15659E-03
rms(prec ) = 0.17209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
8.5849 5.9863 3.1900 2.5375 1.8247 1.8247 1.5532 1.5532 1.5705 1.0819
1.0819 1.1951 1.1951 0.6891 0.6891 0.9725 0.9725 0.8775 0.8775 0.9480
0.9480 0.4059 0.4059 0.6681 0.6681 0.5945 0.7291 0.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.27963571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14912231
PAW double counting = 18917.97664707 -18773.50959154
entropy T*S EENTRO = 0.04998785
eigenvalues EBANDS = -2133.71824305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374209 eV
energy without entropy = -383.56372995 energy(sigma->0) = -383.53040471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1235278E-04 (-0.7910566E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477829 magnetization
Broyden mixing:
rms(total) = 0.10786E-03 rms(broyden)= 0.10758E-03
rms(prec ) = 0.11969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
8.5946 6.1772 3.4589 2.5288 1.9895 1.9895 1.9683 1.1986 1.1986 1.3655
1.3655 1.1600 1.1600 0.6892 0.6892 0.9512 0.9512 0.9992 0.9992 1.0884
1.0345 0.4059 0.4059 0.6682 0.6682 0.5944 0.7556 0.7556 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.28341693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14928097
PAW double counting = 18917.95401689 -18773.48699202
entropy T*S EENTRO = 0.04999153
eigenvalues EBANDS = -2133.71460586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51375445 eV
energy without entropy = -383.56374598 energy(sigma->0) = -383.53041829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1344898E-04 (-0.9875332E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477626 magnetization
Broyden mixing:
rms(total) = 0.19639E-03 rms(broyden)= 0.19617E-03
rms(prec ) = 0.21373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
8.7167 6.3092 3.5570 2.5273 2.3614 2.3614 1.5428 1.5428 1.0326 1.0326
1.0788 1.0788 1.2435 1.2435 1.2484 0.6892 0.6892 1.0196 1.0196 0.9308
0.9308 0.4059 0.4059 0.9380 0.9380 0.6682 0.6682 0.5945 0.7297 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.28655540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14933747
PAW double counting = 18917.93435449 -18773.46732337
entropy T*S EENTRO = 0.04999964
eigenvalues EBANDS = -2133.71155170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376790 eV
energy without entropy = -383.56376754 energy(sigma->0) = -383.53043444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8149065E-05 (-0.3239020E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57626537
-Hartree energ DENC = -20158.28953706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14929885
PAW double counting = 18917.94971381 -18773.48266784
entropy T*S EENTRO = 0.04999483
eigenvalues EBANDS = -2133.70854960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51377605 eV
energy without entropy = -383.56377087 energy(sigma->0) = -383.53044099
--------------------------------------------------------------------------------------------------------
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 -57.5921 2 -57.4304 3 -57.9726 4 -57.6496 5 -57.5643
6 -58.0246 7 -93.0752 8 -93.5283 9 -93.0582 10 -92.7919
11 -92.7831 12 -93.1737 13 -93.5763 14 -93.1395 15 -92.8334
16 -92.8007 17 -79.3755 18 -79.7185 19 -80.4385 20 -80.2504
21 -79.4966 22 -79.8083 23 -80.5022 24 -80.2980 25 -71.9828
26 -72.2371 27 -72.2533 28 -71.9492 29 -72.1619 30 -72.3410
31 -41.7083 32 -41.6151 33 -43.4185 34 -41.2276 35 -41.1830
36 -41.2869 37 -41.7692 38 -41.8042 39 -41.7408 40 -44.7604
41 -44.6930 42 -39.7670 43 -39.7393 44 -39.7006 45 -39.7706
46 -39.7306 47 -39.8128 48 -42.9285 49 -42.9456 50 -42.9224
51 -42.9676 52 -41.7667 53 -41.6785 54 -43.5347 55 -41.3709
56 -41.3074 57 -41.4460 58 -41.8195 59 -41.8486 60 -41.7967
61 -44.8256 62 -44.7422 63 -39.9197 64 -39.8484 65 -39.8585
66 -39.8364 67 -39.7477 68 -39.8045 69 -42.9162 70 -42.9220
71 -43.0453 72 -43.0614
E-fermi : -5.1928 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0654 2.00000
2 -25.0135 2.00000
3 -24.5160 2.00000
4 -24.4563 2.00000
5 -24.1519 2.00000
6 -24.0685 2.00000
7 -23.6426 2.00000
8 -23.5361 2.00000
9 -20.5258 2.00000
10 -20.5115 2.00000
11 -20.3399 2.00000
12 -20.3251 2.00000
13 -19.5596 2.00000
14 -19.5402 2.00000
15 -17.2955 2.00000
16 -17.2346 2.00000
17 -16.7990 2.00000
18 -16.7067 2.00000
19 -16.3918 2.00000
20 -16.2829 2.00000
21 -13.7141 2.00000
22 -13.5988 2.00000
23 -13.3723 2.00000
24 -13.2359 2.00000
25 -12.8125 2.00000
26 -12.7717 2.00000
27 -12.5660 2.00000
28 -12.5179 2.00000
29 -12.2670 2.00000
30 -12.1413 2.00000
31 -11.7041 2.00000
32 -11.6284 2.00000
33 -11.4524 2.00000
34 -11.3600 2.00000
35 -11.3172 2.00000
36 -11.3113 2.00000
37 -10.5638 2.00000
38 -10.5220 2.00000
39 -10.2439 2.00000
40 -10.1812 2.00000
41 -10.0073 2.00000
42 -9.9299 2.00000
43 -9.8531 2.00000
44 -9.7898 2.00000
45 -9.6605 2.00000
46 -9.6305 2.00000
47 -9.5589 2.00000
48 -9.4867 2.00000
49 -9.4582 2.00000
50 -9.3913 2.00000
51 -9.2724 2.00000
52 -9.1710 2.00000
53 -9.1601 2.00000
54 -9.0996 2.00000
55 -9.0867 2.00000
56 -8.9523 2.00000
57 -8.8006 2.00000
58 -8.7271 2.00000
59 -8.6495 2.00000
60 -8.6361 2.00000
61 -8.4756 2.00000
62 -8.4506 2.00000
63 -8.2257 2.00000
64 -8.1973 2.00000
65 -8.1059 2.00000
66 -8.0794 2.00000
67 -7.9338 2.00000
68 -7.9284 2.00000
69 -7.8602 2.00000
70 -7.7967 2.00000
71 -7.5335 2.00000
72 -7.4729 2.00000
73 -7.4293 2.00000
74 -7.3568 2.00000
75 -7.1989 2.00000
76 -7.1041 2.00000
77 -7.0788 2.00000
78 -7.0472 2.00000
79 -6.8759 2.00000
80 -6.8623 2.00000
81 -6.7671 2.00000
82 -6.7379 2.00000
83 -6.7058 2.00000
84 -6.5722 2.00000
85 -6.0997 2.00000
86 -6.0432 2.00000
87 -5.9607 2.00000
88 -5.9009 2.00001
89 -5.4024 2.05883
90 -5.4002 2.05704
91 -5.3507 1.97436
92 -5.3300 1.90976
93 -0.8345 -0.00000
94 -0.7691 -0.00000
95 -0.3729 -0.00000
96 -0.3474 -0.00000
97 -0.2081 -0.00000
98 -0.1097 -0.00000
99 -0.0657 -0.00000
100 -0.0435 -0.00000
101 0.1391 0.00000
102 0.2364 0.00000
103 0.2838 0.00000
104 0.3337 0.00000
105 0.3716 0.00000
106 0.4077 0.00000
107 0.5094 0.00000
108 0.5217 0.00000
109 0.5407 0.00000
110 0.5973 0.00000
111 0.6344 0.00000
112 0.6603 0.00000
113 0.6709 0.00000
114 0.6971 0.00000
115 0.7501 0.00000
116 0.7579 0.00000
117 0.7989 0.00000
118 0.8159 0.00000
119 0.8287 0.00000
120 0.8435 0.00000
121 0.9050 0.00000
122 0.9157 0.00000
123 0.9240 0.00000
124 1.0295 0.00000
125 1.0488 0.00000
126 1.0797 0.00000
127 1.0983 0.00000
128 1.1122 0.00000
129 1.1406 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 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -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 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.071 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 5065.61422 3577.62978 5158.31938 590.22747 -453.03088 1366.76966
Hartree 7063.25900 5705.64443 7389.38446 491.58832 -380.01343 1323.80016
E(xc) -723.81545 -724.03391 -723.85605 0.27875 -0.29799 -0.11251
Local -14120.72120-11272.27099-14514.69492 -1073.77985 811.38972 -2692.38431
n-local -65.32666 -63.02434 -64.63345 0.03992 -0.27555 -1.23217
augment 10.96624 10.21204 10.07046 -0.36509 1.46765 -0.06132
Kinetic 2745.98936 2741.99830 2721.38855 -7.77356 20.70341 3.22233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2717474 -11.0819475 -11.2588271 0.2159716 -0.0570731 0.0018309
in kB -2.0065931 -1.9728050 -2.0042931 0.0384472 -0.0101601 0.0003259
external PRESSURE = -1.9945637 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.537E-04 -.171E-04 0.121E-03
0.522E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.315E+00 -.303E+01 -.265E+00 0.157E-03 -.481E-04 0.121E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.247E+00 0.925E-05 0.186E-04 0.102E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.171E+00 0.258E+01 -.614E-04 -.959E-05 0.483E-04
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.550E+00 0.125E+01 -.262E-03 0.839E-04 0.186E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.850E-04 -.656E-04 0.104E-03
0.786E+02 0.546E+02 -.170E+01 -.808E+02 -.565E+02 0.108E+00 0.217E+01 0.182E+01 0.159E+01 0.258E-03 -.117E-04 0.211E-03
0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.235E+02 0.152E+00 0.287E+01 -.163E+01 0.354E-04 -.688E-04 0.370E-04
-.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.247E+01 0.120E+01 0.383E-03 -.363E-03 0.159E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.998E+00 0.869E+00 -.234E-03 0.548E-03 0.159E-03
0.902E+01 0.161E+03 -.742E+02 -.921E+01 -.164E+03 0.755E+02 0.188E+00 0.218E+01 -.138E+01 0.310E-03 0.301E-03 -.512E-03
-.239E+02 -.478E+02 -.466E+02 0.222E+02 0.505E+02 0.470E+02 0.176E+01 -.277E+01 -.375E+00 0.833E-04 -.286E-03 0.171E-03
-.372E+02 -.867E+02 -.564E+02 0.351E+02 0.863E+02 0.590E+02 0.205E+01 0.405E+00 -.263E+01 -.860E-04 -.570E-04 0.107E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.219E+01 0.148E+01 0.354E-03 0.790E-03 0.572E-05
0.600E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.182E+01 0.341E+00 0.159E+01 -.471E-03 0.331E-04 -.249E-03
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.194E+01 -.369E-03 0.351E-04 0.274E-03
-.934E+02 -.653E+02 0.260E+03 0.129E+03 0.627E+02 -.270E+03 -.360E+02 0.260E+01 0.104E+02 0.218E-03 -.444E-04 -.949E-04
0.662E+02 -.555E+02 -.104E+03 -.731E+02 0.526E+02 0.121E+03 0.690E+01 0.294E+01 -.176E+02 0.479E-03 -.130E-03 0.325E-03
0.581E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.165E+01 0.714E-04 -.543E-04 -.151E-03
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.856E+01 -.382E-04 -.103E-03 0.177E-03
-.201E+02 0.263E+02 0.288E+03 0.502E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.103E-03 0.179E-03 -.235E-03
-.193E+03 0.455E+02 -.830E+02 0.198E+03 -.437E+02 0.978E+02 -.533E+01 -.183E+01 -.148E+02 0.194E-03 0.459E-03 0.286E-03
-.793E+02 -.116E+03 0.249E+03 0.687E+02 0.830E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.807E-04 -.112E-03 -.203E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.473E+01 -.263E+02 0.139E+02 0.234E+02 -.130E-03 -.689E-04 0.943E-04
-.183E+02 0.485E+02 -.589E+01 0.182E+02 -.501E+02 0.624E+01 0.104E+00 0.162E+01 -.346E+00 0.387E-03 0.172E-03 -.369E-04
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.143E-03 0.211E-03 -.290E-03
-.130E+02 -.120E+03 0.601E+02 -.772E+00 0.121E+03 -.648E+02 0.138E+02 -.181E+00 0.466E+01 -.586E-03 0.204E-05 -.113E-03
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0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.261E-05 -.379E-05 0.485E-04
0.790E+01 -.737E+02 -.428E+02 -.677E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.196E-04 0.108E-04 0.404E-04
0.442E+02 -.462E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.614E+01 -.334E+01 0.395E+01 -.163E-04 0.178E-04 -.505E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.332E-04 -.122E-04 0.245E-04
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0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.170E-04 -.236E-04 -.219E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.338E-05 0.526E-05 -.126E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.325E-05 0.574E-05 0.276E-04
0.187E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.170E-04 -.695E-05 -.102E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.447E-06 0.811E-06 -.426E-04
0.112E+03 0.295E+00 -.449E+02 -.119E+03 -.217E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.546E-04 -.240E-04 0.550E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.286E+01 0.805E-04 -.427E-04 0.573E-04
0.637E+01 -.625E+02 -.270E+02 -.643E+01 0.649E+02 0.289E+02 0.605E-01 -.245E+01 -.190E+01 0.653E-04 -.626E-04 -.354E-05
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.101E-03 0.969E-04 -.373E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 -.279E-04 0.759E-04 0.978E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.217E+00 0.195E+01 0.205E+01 0.125E+01 0.493E-04 0.422E-04 -.429E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.125E-04 0.645E-04 -.832E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.700E-04 0.550E-04 -.428E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.421E+01 -.473E+01 0.664E-04 0.871E-04 0.217E-04
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.289E-03 -.106E-03 0.225E-03
-.572E+01 -.538E+02 -.598E+02 0.688E+01 0.570E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 -.118E-03 -.168E-03 -.316E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.548E+00 -.101E+00 -.523E+01 -.225E-04 0.444E-05 0.235E-04
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.182E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.105E-04 -.135E-04 -.893E-06
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.688E+01 0.289E+01 0.945E-05 0.645E-04 -.491E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.233E+01 0.852E+02 0.289E-01 0.996E+00 -.529E+01 -.465E-04 0.286E-04 0.116E-04
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.961E-04 0.318E-04 -.242E-04
0.424E+02 -.632E+02 -.927E+01 -.446E+02 0.680E+02 0.849E+01 0.214E+01 -.482E+01 0.778E+00 -.614E-04 -.462E-05 0.385E-07
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.170E-04 -.327E-04 0.227E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.230E+00 -.556E+00 -.532E+01 -.189E-04 -.148E-04 0.378E-04
0.626E+02 -.139E+02 -.369E+00 -.674E+02 0.116E+02 -.734E+00 0.474E+01 0.232E+01 0.110E+01 -.257E-04 -.212E-04 0.185E-04
-.348E+02 -.887E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.139E-04 -.274E-04 -.308E-04
-.367E+02 -.901E+02 -.711E+02 0.370E+02 0.961E+02 0.768E+02 -.347E+00 -.605E+01 -.569E+01 -.179E-04 -.281E-05 0.409E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 0.615E-04 0.587E-04 -.490E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 0.760E-04 0.407E-04 0.331E-05
0.384E+02 0.423E+02 -.575E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 -.101E-03 0.431E-06 -.152E-04
0.820E+01 0.478E+00 0.514E+02 -.874E+01 0.131E+01 -.539E+02 0.538E+00 -.179E+01 0.249E+01 -.712E-04 0.474E-04 -.353E-04
0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.994E-04 0.618E-04 0.117E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.392E+00 -.598E-04 -.289E-04 0.107E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.167E+01 0.229E-04 0.141E-03 0.263E-04
-.749E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.960E-04 -.327E-04 0.209E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.148E-03 0.507E-04 -.112E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.431E+01 0.552E-04 -.131E-03 0.110E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.586E+02 -.318E+02 -.178E-12 0.284E-13 -.227E-12 -.394E+02 0.585E+02 0.318E+02 0.184E-03 0.190E-02 0.263E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07484 10.58401 4.58484 0.007399 -0.001094 -0.002040
7.63440 7.98056 3.85228 -0.001949 -0.005844 0.002003
3.72815 9.15942 3.10383 -0.001727 -0.001212 -0.000534
19.73034 12.73289 7.60523 0.000871 0.005420 0.000856
16.83235 11.57858 7.62277 0.000453 -0.001001 0.001523
18.23234 15.47498 7.60337 -0.002481 0.001887 -0.000790
7.69272 9.84408 3.95768 0.006608 -0.002594 -0.004392
4.67431 10.75344 3.36977 0.001325 -0.000732 0.004429
10.43727 10.82822 5.09805 -0.001004 -0.012314 0.004410
13.11300 9.53848 5.11056 -0.001800 0.002811 0.000946
10.86842 8.48571 6.96445 -0.001665 0.003341 -0.000129
18.54558 11.45630 6.88674 0.003626 -0.003137 0.001598
19.65962 14.46559 6.93211 -0.007603 0.002196 -0.001868
19.45554 8.40393 6.83270 0.002568 0.002324 0.002604
17.50799 6.37581 5.77665 0.004143 0.006493 -0.003662
17.35523 7.29345 8.70108 -0.002069 -0.003682 0.011065
8.07127 10.50702 2.49093 -0.003384 -0.006575 -0.004544
8.89315 10.24832 5.02151 -0.000944 -0.003564 -0.004918
5.40962 11.26908 1.95545 -0.002012 -0.002996 -0.002839
3.61442 11.97636 3.77423 0.002045 -0.000273 0.004776
18.47845 11.62127 5.24184 0.001272 -0.000189 0.004107
19.13767 9.96126 7.25141 0.005496 0.001454 0.002717
19.53269 14.25023 5.27507 0.012782 -0.002806 -0.002379
21.08718 15.29365 7.16724 0.006321 0.008448 -0.003791
11.48001 9.57024 5.72297 -0.001806 -0.000417 0.005621
9.99412 9.24169 8.24573 -0.002374 -0.001336 0.000210
13.77216 11.13276 5.20342 0.006312 0.003785 0.002587
18.09495 7.35997 7.10424 0.003782 0.003856 -0.004082
18.41079 7.66862 10.00611 -0.001682 -0.000389 -0.000967
18.55939 5.12199 5.21727 -0.002476 0.001386 -0.001046
5.72690 10.01144 5.46190 -0.002558 0.001639 -0.000766
6.31059 11.60050 4.94737 0.000586 0.003042 -0.003170
7.30521 10.90847 2.02932 0.000456 0.000851 -0.003014
7.47972 7.52068 4.83977 -0.002203 -0.004539 0.003883
8.58589 7.59972 3.45088 -0.000310 -0.001255 0.000799
6.83114 7.63838 3.18211 -0.003426 0.000276 -0.001432
2.93262 9.28318 2.35300 -0.000645 0.002057 0.000161
3.26215 8.80444 4.03664 -0.001667 0.003540 -0.000734
4.40040 8.36328 2.74958 -0.003471 -0.001471 0.000176
4.85483 11.73198 1.30791 -0.001992 0.002080 -0.001053
2.76273 11.72921 4.16495 0.000494 -0.004388 0.001788
10.92875 11.22750 3.75050 0.005510 0.006137 -0.008446
10.40309 12.00454 6.01402 -0.001288 0.006493 0.004638
13.83255 8.49027 5.89887 0.002161 -0.009767 0.001986
13.17571 9.19233 3.65886 -0.000118 -0.002559 -0.003027
9.92365 7.50269 6.36090 0.002478 0.000062 -0.003173
12.05207 7.80073 7.55429 0.002364 -0.001358 -0.002104
9.04554 9.57154 8.08199 -0.001899 -0.004721 -0.004425
10.47392 9.84980 8.90588 -0.002115 0.000259 -0.001709
14.45766 11.43195 4.51340 0.004172 -0.001765 -0.005135
13.94765 11.57655 6.10199 0.002547 0.000042 0.005970
19.60686 12.76365 8.70150 0.001745 0.002418 0.000283
20.75244 12.35753 7.41854 0.001419 0.005172 -0.002974
18.84666 12.46887 4.91431 0.000022 -0.001233 -0.000283
16.83683 11.37971 8.70489 -0.005640 0.001629 0.005228
16.17005 10.83989 7.14588 -0.002419 -0.003306 0.003449
16.39941 12.57768 7.45988 -0.004450 0.000390 0.000950
18.20961 16.48352 7.16238 -0.000385 0.000918 0.000828
18.29400 15.58524 8.69759 0.001074 0.001978 -0.003161
17.27034 14.99162 7.37547 -0.001355 0.003073 0.002030
19.77201 14.99863 4.70587 0.004031 0.000643 -0.001402
21.09868 15.99394 7.83688 -0.002028 0.005270 0.004260
19.80142 8.30229 5.38129 -0.000286 0.001333 0.004875
20.63101 7.99561 7.65471 -0.000240 -0.000070 0.001843
16.25515 5.73574 6.26939 -0.005020 0.002245 0.001641
17.26349 7.23270 4.58265 -0.000661 0.000436 0.001399
16.23882 8.28106 8.79451 -0.002016 -0.007545 0.001164
16.83912 5.90461 8.87697 0.004684 -0.000961 -0.002255
18.60854 8.64070 10.22972 -0.003072 -0.002676 -0.003839
19.22185 7.08691 10.20252 -0.003553 0.003633 0.000552
19.29766 5.34302 4.55301 -0.006261 0.000384 -0.002139
18.84561 4.36600 5.83549 -0.004694 -0.001633 -0.005131
-----------------------------------------------------------------------------------
total drift: -0.000525 -0.010891 -0.004826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5137760455 eV
energy without entropy= -383.5637708733 energy(sigma->0) = -383.53044099
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.164
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 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 745.473
User time (sec): 670.049
System time (sec): 75.425
Elapsed time (sec): 747.578
Maximum memory used (kb): 1302900.
Average memory used (kb): N/A
Minor page faults: 399467
Major page faults: 0
Voluntary context switches: 13451