iterations/neb0_image01_iter15_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 01:22:55
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)
0.202493190 0.529203900 0.305654580
0.254479800 0.399029860 0.256819480
0.124270660 0.457971460 0.206922060
0.657677650 0.636645890 0.507013390
0.561076930 0.578927970 0.508191100
0.607744980 0.773752430 0.506892470
0.256421050 0.492203620 0.263846730
0.155810680 0.537669850 0.224646510
0.347910100 0.541413520 0.339868530
0.437100510 0.476921520 0.340705560
0.362282870 0.424285540 0.464294290
0.618185590 0.572817460 0.459118450
0.655321220 0.723281010 0.462137800
0.648519640 0.420198610 0.455517440
0.583598760 0.318791360 0.385112160
0.578507120 0.364670380 0.580067410
0.269038530 0.525343520 0.166059140
0.296442500 0.512409840 0.334759240
0.180321600 0.563450010 0.130359480
0.120482820 0.598813340 0.251624570
0.615950780 0.581062790 0.349456680
0.637927780 0.498065940 0.483433620
0.651100510 0.712508120 0.351666500
0.702900500 0.764688860 0.477813070
0.382669300 0.478515610 0.381532820
0.333136120 0.462080600 0.549713860
0.459073080 0.556633650 0.346897230
0.603164960 0.368000680 0.473618580
0.613691430 0.383429900 0.667076940
0.618644770 0.256100860 0.347816820
0.190896680 0.500571550 0.364120490
0.210355700 0.580027150 0.329819320
0.243507950 0.545425840 0.135282290
0.249324010 0.376029670 0.322646350
0.286195220 0.379980670 0.230063100
0.227704450 0.381919890 0.212144910
0.097753410 0.464162510 0.156865940
0.108737150 0.440224580 0.269110940
0.146679040 0.418163490 0.183306610
0.161826860 0.586599140 0.087197510
0.092091310 0.586457500 0.277666420
0.364291360 0.561376030 0.250040960
0.346769830 0.600223420 0.400930660
0.461083280 0.424512080 0.393252820
0.439190140 0.459615680 0.243928870
0.330790100 0.375136010 0.424058870
0.401736860 0.390034820 0.503616990
0.301517610 0.478576140 0.538799110
0.349126520 0.492490410 0.593721160
0.481922250 0.571597490 0.300900410
0.464925980 0.578829190 0.406795720
0.653564210 0.638183390 0.580099560
0.691748340 0.617884000 0.494568890
0.628221880 0.623444190 0.327617840
0.561222930 0.568988170 0.580331880
0.539000780 0.541994350 0.476396700
0.546644500 0.628881070 0.497327300
0.606986050 0.824177710 0.477490430
0.609799440 0.779263720 0.579841970
0.575677940 0.749584230 0.491700070
0.659069580 0.749933320 0.313720820
0.703288890 0.799699020 0.522459050
0.660047180 0.415114890 0.358753720
0.687702620 0.399779530 0.510319740
0.541838060 0.286791430 0.417957470
0.575449260 0.361635240 0.305510280
0.541290730 0.414049290 0.586303120
0.561305790 0.295224220 0.591797200
0.620283850 0.432035620 0.681977820
0.640728830 0.354347120 0.680171380
0.643252410 0.267152350 0.303528890
0.628183450 0.218298700 0.389028010
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)
0.20249319 0.52920390 0.30565458
0.25447980 0.39902986 0.25681948
0.12427066 0.45797146 0.20692206
0.65767765 0.63664589 0.50701339
0.56107693 0.57892797 0.50819110
0.60774498 0.77375243 0.50689247
0.25642105 0.49220362 0.26384673
0.15581068 0.53766985 0.22464651
0.34791010 0.54141352 0.33986853
0.43710051 0.47692152 0.34070556
0.36228287 0.42428554 0.46429429
0.61818559 0.57281746 0.45911845
0.65532122 0.72328101 0.46213780
0.64851964 0.42019861 0.45551744
0.58359876 0.31879136 0.38511216
0.57850712 0.36467038 0.58006741
0.26903853 0.52534352 0.16605914
0.29644250 0.51240984 0.33475924
0.18032160 0.56345001 0.13035948
0.12048282 0.59881334 0.25162457
0.61595078 0.58106279 0.34945668
0.63792778 0.49806594 0.48343362
0.65110051 0.71250812 0.35166650
0.70290050 0.76468886 0.47781307
0.38266930 0.47851561 0.38153282
0.33313612 0.46208060 0.54971386
0.45907308 0.55663365 0.34689723
0.60316496 0.36800068 0.47361858
0.61369143 0.38342990 0.66707694
0.61864477 0.25610086 0.34781682
0.19089668 0.50057155 0.36412049
0.21035570 0.58002715 0.32981932
0.24350795 0.54542584 0.13528229
0.24932401 0.37602967 0.32264635
0.28619522 0.37998067 0.23006310
0.22770445 0.38191989 0.21214491
0.09775341 0.46416251 0.15686594
0.10873715 0.44022458 0.26911094
0.14667904 0.41816349 0.18330661
0.16182686 0.58659914 0.08719751
0.09209131 0.58645750 0.27766642
0.36429136 0.56137603 0.25004096
0.34676983 0.60022342 0.40093066
0.46108328 0.42451208 0.39325282
0.43919014 0.45961568 0.24392887
0.33079010 0.37513601 0.42405887
0.40173686 0.39003482 0.50361699
0.30151761 0.47857614 0.53879911
0.34912652 0.49249041 0.59372116
0.48192225 0.57159749 0.30090041
0.46492598 0.57882919 0.40679572
0.65356421 0.63818339 0.58009956
0.69174834 0.61788400 0.49456889
0.62822188 0.62344419 0.32761784
0.56122293 0.56898817 0.58033188
0.53900078 0.54199435 0.47639670
0.54664450 0.62888107 0.49732730
0.60698605 0.82417771 0.47749043
0.60979944 0.77926372 0.57984197
0.57567794 0.74958423 0.49170007
0.65906958 0.74993332 0.31372082
0.70328889 0.79969902 0.52245905
0.66004718 0.41511489 0.35875372
0.68770262 0.39977953 0.51031974
0.54183806 0.28679143 0.41795747
0.57544926 0.36163524 0.30551028
0.54129073 0.41404929 0.58630312
0.56130579 0.29522422 0.59179720
0.62028385 0.43203562 0.68197782
0.64072883 0.35434712 0.68017138
0.64325241 0.26715235 0.30352889
0.62818345 0.21829870 0.38902801
position of ions in cartesian coordinates (Angst):
6.07479570 10.58407800 4.58481870
7.63439400 7.98059720 3.85229220
3.72811980 9.15942920 3.10383090
19.73032950 12.73291780 7.60520085
16.83230790 11.57855940 7.62286650
18.23234940 15.47504860 7.60338705
7.69263150 9.84407240 3.95770095
4.67432040 10.75339700 3.36969765
10.43730300 10.82827040 5.09802795
13.11301530 9.53843040 5.11058340
10.86848610 8.48571080 6.96441435
18.54556770 11.45634920 6.88677675
19.65963660 14.46562020 6.93206700
19.45558920 8.40397220 6.83276160
17.50796280 6.37582720 5.77668240
17.35521360 7.29340760 8.70101115
8.07115590 10.50687040 2.49088710
8.89327500 10.24819680 5.02138860
5.40964800 11.26900020 1.95539220
3.61448460 11.97626680 3.77436855
18.47852340 11.62125580 5.24185020
19.13783340 9.96131880 7.25150430
19.53301530 14.25016240 5.27499750
21.08701500 15.29377720 7.16719605
11.48007900 9.57031220 5.72299230
9.99408360 9.24161200 8.24570790
13.77219240 11.13267300 5.20345845
18.09494880 7.36001360 7.10427870
18.41074290 7.66859800 10.00615410
18.55934310 5.12201720 5.21725230
5.72690040 10.01143100 5.46180735
6.31067100 11.60054300 4.94728980
7.30523850 10.90851680 2.02923435
7.47972030 7.52059340 4.83969525
8.58585660 7.59961340 3.45094650
6.83113350 7.63839780 3.18217365
2.93260230 9.28325020 2.35298910
3.26211450 8.80449160 4.03666410
4.40037120 8.36326980 2.74959915
4.85480580 11.73198280 1.30796265
2.76273930 11.72915000 4.16499630
10.92874080 11.22752060 3.75061440
10.40309490 12.00446840 6.01395990
13.83249840 8.49024160 5.89879230
13.17570420 9.19231360 3.65893305
9.92370300 7.50272020 6.36088305
12.05210580 7.80069640 7.55425485
9.04552830 9.57152280 8.08198665
10.47379560 9.84980820 8.90581740
14.45766750 11.43194980 4.51350615
13.94777940 11.57658380 6.10193580
19.60692630 12.76366780 8.70149340
20.75245020 12.35768000 7.41853335
18.84665640 12.46888380 4.91426760
16.83668790 11.37976340 8.70497820
16.17002340 10.83988700 7.14595050
16.39933500 12.57762140 7.45990950
18.20958150 16.48355420 7.16235645
18.29398320 15.58527440 8.69762955
17.27033820 14.99168460 7.37550105
19.77208740 14.99866640 4.70581230
21.09866670 15.99398040 7.83688575
19.80141540 8.30229780 5.38130580
20.63107860 7.99559060 7.65479610
16.25514180 5.73582860 6.26936205
17.26347780 7.23270480 4.58265420
16.23872190 8.28098580 8.79454680
16.83917370 5.90448440 8.87695800
18.60851550 8.64071240 10.22966730
19.22186490 7.08694240 10.20257070
19.29757230 5.34304700 4.55293335
18.84550350 4.36597400 5.83542015
--------------------------------------------------------------------------------------------------------
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) : 0.1447280E+04 (-0.4419408E+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 = 13801.57760829
-Hartree energ DENC = -19320.16424729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72817251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02407295
eigenvalues EBANDS = -1103.73584330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27971535 eV
energy without entropy = 1447.25564239 energy(sigma->0) = 1447.27169103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223105E+04 (-0.1145940E+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 = 13801.57760829
-Hartree energ DENC = -19320.16424729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72817251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03579355
eigenvalues EBANDS = -2326.85221042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17506882 eV
energy without entropy = 224.13927527 energy(sigma->0) = 224.16313764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872676E+03 (-0.5838330E+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 = 13801.57760829
-Hartree energ DENC = -19320.16424729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72817251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03463758
eigenvalues EBANDS = -2914.11869331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09257003 eV
energy without entropy = -363.12720761 energy(sigma->0) = -363.10411589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043122E+02 (-0.7015540E+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 = 13801.57760829
-Hartree energ DENC = -19320.16424729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72817251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917316
eigenvalues EBANDS = -2984.55445103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52379217 eV
energy without entropy = -433.56296533 energy(sigma->0) = -433.53684989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572134E+01 (-0.1569638E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2866472 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+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 = 13801.57760829
-Hartree energ DENC = -19320.16424729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72817251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940225
eigenvalues EBANDS = -2986.12681441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09592647 eV
energy without entropy = -435.13532872 energy(sigma->0) = -435.10906055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599272E+02 (-0.1480779E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3926373 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 = 13801.57760829
-Hartree energ DENC = -19749.02611788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04475692
PAW double counting = 10122.12142154 -9976.63080762
entropy T*S EENTRO = 0.04802457
eigenvalues EBANDS = -2531.47979718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10320576 eV
energy without entropy = -389.15123033 energy(sigma->0) = -389.11921395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474818E+01 (-0.1349572E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0999543 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= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -19891.87682707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26697444
PAW double counting = 15016.58587267 -14871.81610382
entropy T*S EENTRO = 0.02848584
eigenvalues EBANDS = -2392.63610406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62838812 eV
energy without entropy = -385.65687395 energy(sigma->0) = -385.63788340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477672E+01 (-0.2092827E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1967594 magnetization
Broyden mixing:
rms(total) = 0.43221E+00 rms(broyden)= 0.43214E+00
rms(prec ) = 0.45179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2747 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -19965.02267659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25726951
PAW double counting = 17233.38486601 -17088.82499922
entropy T*S EENTRO = 0.04088824
eigenvalues EBANDS = -2321.80537757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15071574 eV
energy without entropy = -384.19160397 energy(sigma->0) = -384.16434515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5434662E+00 (-0.1677458E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1677438 magnetization
Broyden mixing:
rms(total) = 0.13791E+00 rms(broyden)= 0.13774E+00
rms(prec ) = 0.15675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.2894 1.0831 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20047.92771634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46871470
PAW double counting = 18919.19541001 -18774.94516567
entropy T*S EENTRO = 0.02555697
eigenvalues EBANDS = -2242.24336306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60724949 eV
energy without entropy = -383.63280647 energy(sigma->0) = -383.61576848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6313004E-01 (-0.3698941E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1601213 magnetization
Broyden mixing:
rms(total) = 0.10415E+00 rms(broyden)= 0.10396E+00
rms(prec ) = 0.12093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.3094 1.0966 1.0225 0.7583 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20064.00484236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88102687
PAW double counting = 18976.52787248 -18832.24631000
entropy T*S EENTRO = 0.03153035
eigenvalues EBANDS = -2226.55271068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54411945 eV
energy without entropy = -383.57564980 energy(sigma->0) = -383.55462957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2948465E-01 (-0.1993409E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1555572 magnetization
Broyden mixing:
rms(total) = 0.95793E-01 rms(broyden)= 0.95610E-01
rms(prec ) = 0.11325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.2487 1.3254 1.0981 1.0981 0.9138 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20073.14808890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09249703
PAW double counting = 19001.69344479 -18857.38788726
entropy T*S EENTRO = 0.04144820
eigenvalues EBANDS = -2217.62536256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51463480 eV
energy without entropy = -383.55608300 energy(sigma->0) = -383.52845087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2103544E-01 (-0.2439386E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1590167 magnetization
Broyden mixing:
rms(total) = 0.88134E-01 rms(broyden)= 0.87872E-01
rms(prec ) = 0.10146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
2.0605 1.8914 1.0629 1.0629 0.7520 0.7520 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20087.96876311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32102176
PAW double counting = 18984.44063899 -18840.07675543
entropy T*S EENTRO = 0.04443361
eigenvalues EBANDS = -2203.07348907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49359936 eV
energy without entropy = -383.53803298 energy(sigma->0) = -383.50841057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1465131E-01 (-0.1732250E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1541719 magnetization
Broyden mixing:
rms(total) = 0.74491E-01 rms(broyden)= 0.74214E-01
rms(prec ) = 0.87454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.1337 2.1337 1.0912 1.0912 0.7869 0.7869 0.4248 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20098.01752767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50627004
PAW double counting = 18974.82609084 -18830.43849003
entropy T*S EENTRO = 0.04594746
eigenvalues EBANDS = -2193.22055258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47894806 eV
energy without entropy = -383.52489552 energy(sigma->0) = -383.49426388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1393827E-01 (-0.6150433E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1528765 magnetization
Broyden mixing:
rms(total) = 0.42513E-01 rms(broyden)= 0.42323E-01
rms(prec ) = 0.52712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.5753 2.5753 1.0963 1.0963 0.9375 0.9375 0.8401 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20109.57008049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69942570
PAW double counting = 18969.01214363 -18824.59906386
entropy T*S EENTRO = 0.04411361
eigenvalues EBANDS = -2181.87086228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46500979 eV
energy without entropy = -383.50912340 energy(sigma->0) = -383.47971433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2562979E-02 (-0.2061934E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1503113 magnetization
Broyden mixing:
rms(total) = 0.32405E-01 rms(broyden)= 0.32255E-01
rms(prec ) = 0.39394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.9153 2.6130 1.1299 1.1299 1.0700 0.9253 0.9253 0.5625 0.4112 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20126.98908100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95294574
PAW double counting = 18947.45219564 -18803.00392018
entropy T*S EENTRO = 0.04507177
eigenvalues EBANDS = -2164.73897267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46244681 eV
energy without entropy = -383.50751858 energy(sigma->0) = -383.47747073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4516078E-02 (-0.1279471E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1494121 magnetization
Broyden mixing:
rms(total) = 0.20280E-01 rms(broyden)= 0.20220E-01
rms(prec ) = 0.25827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
3.3640 2.5246 1.1567 1.1567 0.9747 0.9747 0.9781 0.7410 0.7410 0.4035
0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20135.14318905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04599718
PAW double counting = 18933.14254126 -18788.68644648
entropy T*S EENTRO = 0.04648505
eigenvalues EBANDS = -2156.69166474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46696289 eV
energy without entropy = -383.51344794 energy(sigma->0) = -383.48245790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6791546E-02 (-0.2649055E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1487348 magnetization
Broyden mixing:
rms(total) = 0.16483E-01 rms(broyden)= 0.16443E-01
rms(prec ) = 0.20574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
3.6412 2.5073 1.0258 1.0258 1.3154 1.2064 1.2064 0.8177 0.8177 0.5555
0.4112 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20141.63604531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09846110
PAW double counting = 18919.95466675 -18775.49216945
entropy T*S EENTRO = 0.04846150
eigenvalues EBANDS = -2150.26644291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47375444 eV
energy without entropy = -383.52221593 energy(sigma->0) = -383.48990827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9652233E-02 (-0.3417370E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1476315 magnetization
Broyden mixing:
rms(total) = 0.14581E-01 rms(broyden)= 0.14537E-01
rms(prec ) = 0.17477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.7507 2.5298 1.4237 1.4237 1.0525 1.0525 0.9909 0.9909 0.7633 0.7633
0.5601 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20147.89200374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13876900
PAW double counting = 18912.89339624 -18768.43091295
entropy T*S EENTRO = 0.05090714
eigenvalues EBANDS = -2144.06287624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48340667 eV
energy without entropy = -383.53431380 energy(sigma->0) = -383.50037571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6224296E-02 (-0.3510868E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1484412 magnetization
Broyden mixing:
rms(total) = 0.12126E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.13756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
4.0551 2.5536 1.9409 1.3720 1.0431 1.0431 1.0108 1.0108 0.8113 0.8113
0.4099 0.4099 0.5303 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20150.42787851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14028758
PAW double counting = 18911.18153412 -18766.71769859
entropy T*S EENTRO = 0.04982957
eigenvalues EBANDS = -2141.53501903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48963096 eV
energy without entropy = -383.53946054 energy(sigma->0) = -383.50624082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4607494E-02 (-0.1021292E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1483965 magnetization
Broyden mixing:
rms(total) = 0.15183E-01 rms(broyden)= 0.15176E-01
rms(prec ) = 0.16462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
4.5824 2.5399 2.0666 0.9611 0.9611 1.2145 1.0584 1.0584 0.8188 0.8188
0.8131 0.8131 0.5280 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20152.86443662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15095315
PAW double counting = 18911.31649895 -18766.85208016
entropy T*S EENTRO = 0.04953683
eigenvalues EBANDS = -2139.11402450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49423846 eV
energy without entropy = -383.54377529 energy(sigma->0) = -383.51075074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1418609E-02 (-0.2097335E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1485040 magnetization
Broyden mixing:
rms(total) = 0.14412E-01 rms(broyden)= 0.14390E-01
rms(prec ) = 0.16346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
4.9637 2.7489 2.3724 1.3834 1.1986 1.1986 1.1101 1.1101 0.6956 0.6956
0.8307 0.8307 0.6224 0.6224 0.4095 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20154.31105702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16157430
PAW double counting = 18909.16805618 -18764.70222388
entropy T*S EENTRO = 0.05065961
eigenvalues EBANDS = -2137.68198014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49565707 eV
energy without entropy = -383.54631667 energy(sigma->0) = -383.51254360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7021774E-02 (-0.1896796E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1479538 magnetization
Broyden mixing:
rms(total) = 0.77986E-02 rms(broyden)= 0.77594E-02
rms(prec ) = 0.85788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
5.8036 2.8030 2.4415 1.3282 1.2710 1.2710 0.9910 0.9910 0.9955 0.9955
0.7336 0.7336 0.6156 0.6156 0.4095 0.4095 0.5665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20156.07918882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16038524
PAW double counting = 18915.84716691 -18771.38245310
entropy T*S EENTRO = 0.04961242
eigenvalues EBANDS = -2135.91751538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50267884 eV
energy without entropy = -383.55229126 energy(sigma->0) = -383.51921631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2434028E-02 (-0.2593647E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1478205 magnetization
Broyden mixing:
rms(total) = 0.60896E-02 rms(broyden)= 0.60833E-02
rms(prec ) = 0.68062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
6.1931 2.9904 2.3992 1.2520 1.2520 1.3525 1.1079 1.1079 1.0913 1.0913
0.6535 0.6535 0.6990 0.6990 0.6145 0.6145 0.4095 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20156.94479281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16214098
PAW double counting = 18916.29177603 -18771.82611610
entropy T*S EENTRO = 0.04964000
eigenvalues EBANDS = -2135.05707486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50511287 eV
energy without entropy = -383.55475287 energy(sigma->0) = -383.52165954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2460565E-02 (-0.1096001E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1478865 magnetization
Broyden mixing:
rms(total) = 0.36026E-02 rms(broyden)= 0.35999E-02
rms(prec ) = 0.40626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
6.5268 3.0772 2.1937 2.1937 1.4531 1.4531 1.1587 1.1587 0.9830 0.9830
0.6858 0.6858 0.9161 0.7339 0.6441 0.6441 0.4095 0.4095 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20157.43539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15893532
PAW double counting = 18916.62833928 -18772.16197417
entropy T*S EENTRO = 0.04982647
eigenvalues EBANDS = -2134.56661710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50757343 eV
energy without entropy = -383.55739990 energy(sigma->0) = -383.52418226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2885094E-02 (-0.3912291E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1481129 magnetization
Broyden mixing:
rms(total) = 0.42560E-02 rms(broyden)= 0.42340E-02
rms(prec ) = 0.47340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
7.1522 3.3751 2.3264 2.3264 1.3454 1.3454 1.1178 1.1178 1.1539 1.1539
0.6697 0.6697 0.9093 0.9093 0.7655 0.6793 0.6793 0.4095 0.4095 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20157.79675875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15441968
PAW double counting = 18917.88567781 -18773.41818978
entropy T*S EENTRO = 0.05021551
eigenvalues EBANDS = -2134.20513688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51045853 eV
energy without entropy = -383.56067404 energy(sigma->0) = -383.52719703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1371873E-02 (-0.8389829E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479281 magnetization
Broyden mixing:
rms(total) = 0.21446E-02 rms(broyden)= 0.21409E-02
rms(prec ) = 0.23504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
7.5176 3.5940 2.3735 2.3735 1.5333 1.2765 1.2765 1.0678 1.0678 1.0841
1.0841 0.9176 0.9176 0.6747 0.6747 0.6717 0.6717 0.4095 0.4095 0.6475
0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.03889772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15252061
PAW double counting = 18918.10484466 -18773.63751374
entropy T*S EENTRO = 0.05012547
eigenvalues EBANDS = -2133.96222356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51183040 eV
energy without entropy = -383.56195587 energy(sigma->0) = -383.52853889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6942099E-03 (-0.3561620E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478480 magnetization
Broyden mixing:
rms(total) = 0.12318E-02 rms(broyden)= 0.12298E-02
rms(prec ) = 0.13975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.6288 3.9507 2.2216 2.2216 1.9380 1.3557 1.3557 1.1394 1.1394 1.1266
1.1266 0.9469 0.9469 0.6759 0.6759 0.4095 0.4095 0.6687 0.6687 0.7461
0.7461 0.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.14246520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15193735
PAW double counting = 18918.36612307 -18773.89890062
entropy T*S EENTRO = 0.05005783
eigenvalues EBANDS = -2133.85859092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51252461 eV
energy without entropy = -383.56258244 energy(sigma->0) = -383.52921056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5239818E-03 (-0.2546565E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478482 magnetization
Broyden mixing:
rms(total) = 0.78750E-03 rms(broyden)= 0.78419E-03
rms(prec ) = 0.89752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
7.9785 4.2908 2.3611 2.3611 2.1632 1.3925 1.3925 1.1674 1.1674 1.1718
0.9645 0.9645 1.0481 1.0481 0.6759 0.6759 0.4095 0.4095 0.6741 0.6741
0.7365 0.7043 0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.18688491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15101546
PAW double counting = 18918.85375203 -18774.38681694
entropy T*S EENTRO = 0.04995553
eigenvalues EBANDS = -2133.81338366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51304859 eV
energy without entropy = -383.56300412 energy(sigma->0) = -383.52970044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3721813E-03 (-0.1569888E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478293 magnetization
Broyden mixing:
rms(total) = 0.84566E-03 rms(broyden)= 0.84420E-03
rms(prec ) = 0.93333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
8.1885 4.5728 2.3342 2.3342 1.8377 1.8377 1.3822 1.3822 1.0692 1.0692
0.9191 0.9191 1.0033 1.0033 0.6763 0.6763 0.9168 0.9168 0.4095 0.4095
0.6755 0.6755 0.6991 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.24371932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15067313
PAW double counting = 18918.61730915 -18774.15048543
entropy T*S EENTRO = 0.04993500
eigenvalues EBANDS = -2133.75644719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51342077 eV
energy without entropy = -383.56335577 energy(sigma->0) = -383.53006577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1066621E-03 (-0.4330643E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478086 magnetization
Broyden mixing:
rms(total) = 0.57478E-03 rms(broyden)= 0.57393E-03
rms(prec ) = 0.63503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
8.2354 4.9425 2.4336 2.4336 2.1447 2.1447 1.3413 1.3413 1.1128 1.1128
1.1481 1.1481 0.6759 0.6759 0.9528 0.9528 0.9967 0.9967 0.4095 0.4095
0.6741 0.6741 0.7169 0.7169 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.26112402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15074872
PAW double counting = 18918.64649598 -18774.17970112
entropy T*S EENTRO = 0.04997016
eigenvalues EBANDS = -2133.73923105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352744 eV
energy without entropy = -383.56349760 energy(sigma->0) = -383.53018416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1258100E-03 (-0.6553354E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477861 magnetization
Broyden mixing:
rms(total) = 0.69053E-03 rms(broyden)= 0.68948E-03
rms(prec ) = 0.75298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
8.4905 5.5260 2.8368 2.6074 1.9019 1.9019 1.5158 1.5158 1.2007 1.2007
1.0840 1.0840 1.1377 0.9610 0.9610 0.6760 0.6760 0.9530 0.9530 0.4095
0.4095 0.6733 0.6733 0.7377 0.7377 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.26464710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15050568
PAW double counting = 18918.58557274 -18774.11881462
entropy T*S EENTRO = 0.04999141
eigenvalues EBANDS = -2133.73557525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51365325 eV
energy without entropy = -383.56364466 energy(sigma->0) = -383.53031705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7005312E-04 (-0.2939335E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477917 magnetization
Broyden mixing:
rms(total) = 0.25422E-03 rms(broyden)= 0.25212E-03
rms(prec ) = 0.27582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
8.4875 5.7027 2.9065 2.6489 1.9166 1.9166 1.5232 1.5232 1.3271 1.3271
1.1003 1.1003 1.1411 0.6760 0.6760 0.9639 0.9639 0.4095 0.4095 0.8968
0.8968 0.8283 0.8283 0.6733 0.6733 0.5860 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.27565292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15041727
PAW double counting = 18918.38142320 -18773.91459489
entropy T*S EENTRO = 0.04997866
eigenvalues EBANDS = -2133.72460851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372330 eV
energy without entropy = -383.56370196 energy(sigma->0) = -383.53038285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2093494E-04 (-0.1663841E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478019 magnetization
Broyden mixing:
rms(total) = 0.23526E-03 rms(broyden)= 0.23452E-03
rms(prec ) = 0.25321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
8.5331 5.7897 2.7650 2.7650 2.3040 2.3040 1.5430 1.5430 1.1624 1.1624
1.2386 1.2386 0.6760 0.6760 0.9101 0.9101 0.9646 0.9646 1.0737 0.4095
0.4095 0.6733 0.6733 0.9216 0.9216 0.5860 0.7382 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.27759233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15033114
PAW double counting = 18918.29292359 -18773.82606459
entropy T*S EENTRO = 0.04998684
eigenvalues EBANDS = -2133.72264277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374423 eV
energy without entropy = -383.56373108 energy(sigma->0) = -383.53040652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2355752E-04 (-0.8224469E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1478052 magnetization
Broyden mixing:
rms(total) = 0.97143E-04 rms(broyden)= 0.96789E-04
rms(prec ) = 0.11070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
8.6333 6.1511 3.2489 2.4849 2.3849 2.3849 1.6394 1.6394 1.2141 1.2141
1.0319 1.0319 1.2118 1.1337 1.1337 0.6760 0.6760 0.9340 0.9340 0.9756
0.9756 0.4095 0.4095 0.6735 0.6735 0.5860 0.7625 0.7625 0.7162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.28416059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15034324
PAW double counting = 18918.27812435 -18773.81127709
entropy T*S EENTRO = 0.04998679
eigenvalues EBANDS = -2133.71609837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376779 eV
energy without entropy = -383.56375458 energy(sigma->0) = -383.53043006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1282304E-04 (-0.7206142E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1478121 magnetization
Broyden mixing:
rms(total) = 0.11051E-03 rms(broyden)= 0.11032E-03
rms(prec ) = 0.11885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
8.6450 6.2978 3.3896 2.5228 2.5228 2.4834 1.5690 1.5690 1.2016 1.2016
1.2885 1.2885 1.1708 1.1708 0.6760 0.6760 0.9527 0.9527 0.9684 0.9684
1.0587 0.4095 0.4095 0.6734 0.6734 0.8127 0.8127 0.5860 0.7706 0.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.28929547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15039920
PAW double counting = 18918.26227289 -18773.79542487
entropy T*S EENTRO = 0.04999167
eigenvalues EBANDS = -2133.71103794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51378062 eV
energy without entropy = -383.56377229 energy(sigma->0) = -383.53044451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9061607E-05 (-0.2851964E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1478121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.57760829
-Hartree energ DENC = -20158.29152550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15040538
PAW double counting = 18918.24171928 -18773.77485515
entropy T*S EENTRO = 0.04999242
eigenvalues EBANDS = -2133.70884000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51378968 eV
energy without entropy = -383.56378210 energy(sigma->0) = -383.53045382
--------------------------------------------------------------------------------------------------------
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 -57.5922 2 -57.4301 3 -57.9729 4 -57.6496 5 -57.5645
6 -58.0245 7 -93.0750 8 -93.5284 9 -93.0579 10 -92.7915
11 -92.7830 12 -93.1740 13 -93.5762 14 -93.1396 15 -92.8333
16 -92.8008 17 -79.3753 18 -79.7184 19 -80.4388 20 -80.2504
21 -79.4967 22 -79.8085 23 -80.5022 24 -80.2981 25 -71.9827
26 -72.2368 27 -72.2532 28 -71.9491 29 -72.1618 30 -72.3408
31 -41.7087 32 -41.6154 33 -43.4186 34 -41.2275 35 -41.1827
36 -41.2869 37 -41.7695 38 -41.8043 39 -41.7409 40 -44.7608
41 -44.6931 42 -39.7675 43 -39.7398 44 -39.7009 45 -39.7706
46 -39.7305 47 -39.8129 48 -42.9283 49 -42.9454 50 -42.9225
51 -42.9676 52 -41.7666 53 -41.6786 54 -43.5346 55 -41.3713
56 -41.3076 57 -41.4461 58 -41.8195 59 -41.8485 60 -41.7964
61 -44.8255 62 -44.7427 63 -39.9195 64 -39.8482 65 -39.8588
66 -39.8361 67 -39.7474 68 -39.8042 69 -42.9160 70 -42.9217
71 -43.0451 72 -43.0613
E-fermi : -5.1927 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0656 2.00000
2 -25.0138 2.00000
3 -24.5163 2.00000
4 -24.4565 2.00000
5 -24.1518 2.00000
6 -24.0683 2.00000
7 -23.6425 2.00000
8 -23.5359 2.00000
9 -20.5256 2.00000
10 -20.5115 2.00000
11 -20.3397 2.00000
12 -20.3251 2.00000
13 -19.5595 2.00000
14 -19.5401 2.00000
15 -17.2954 2.00000
16 -17.2348 2.00000
17 -16.7990 2.00000
18 -16.7069 2.00000
19 -16.3920 2.00000
20 -16.2830 2.00000
21 -13.7143 2.00000
22 -13.5990 2.00000
23 -13.3725 2.00000
24 -13.2361 2.00000
25 -12.8125 2.00000
26 -12.7715 2.00000
27 -12.5663 2.00000
28 -12.5182 2.00000
29 -12.2671 2.00000
30 -12.1415 2.00000
31 -11.7040 2.00000
32 -11.6286 2.00000
33 -11.4524 2.00000
34 -11.3594 2.00000
35 -11.3168 2.00000
36 -11.3107 2.00000
37 -10.5637 2.00000
38 -10.5221 2.00000
39 -10.2439 2.00000
40 -10.1815 2.00000
41 -10.0072 2.00000
42 -9.9302 2.00000
43 -9.8531 2.00000
44 -9.7901 2.00000
45 -9.6603 2.00000
46 -9.6304 2.00000
47 -9.5589 2.00000
48 -9.4868 2.00000
49 -9.4582 2.00000
50 -9.3914 2.00000
51 -9.2724 2.00000
52 -9.1710 2.00000
53 -9.1600 2.00000
54 -9.0995 2.00000
55 -9.0867 2.00000
56 -8.9522 2.00000
57 -8.8007 2.00000
58 -8.7272 2.00000
59 -8.6495 2.00000
60 -8.6361 2.00000
61 -8.4757 2.00000
62 -8.4507 2.00000
63 -8.2257 2.00000
64 -8.1973 2.00000
65 -8.1058 2.00000
66 -8.0796 2.00000
67 -7.9339 2.00000
68 -7.9284 2.00000
69 -7.8599 2.00000
70 -7.7969 2.00000
71 -7.5336 2.00000
72 -7.4730 2.00000
73 -7.4294 2.00000
74 -7.3568 2.00000
75 -7.1988 2.00000
76 -7.1042 2.00000
77 -7.0787 2.00000
78 -7.0469 2.00000
79 -6.8760 2.00000
80 -6.8623 2.00000
81 -6.7671 2.00000
82 -6.7380 2.00000
83 -6.7058 2.00000
84 -6.5721 2.00000
85 -6.0996 2.00000
86 -6.0433 2.00000
87 -5.9607 2.00000
88 -5.9009 2.00001
89 -5.4023 2.05881
90 -5.4000 2.05702
91 -5.3505 1.97436
92 -5.3299 1.90979
93 -0.8345 -0.00000
94 -0.7692 -0.00000
95 -0.3728 -0.00000
96 -0.3473 -0.00000
97 -0.2081 -0.00000
98 -0.1098 -0.00000
99 -0.0657 -0.00000
100 -0.0435 -0.00000
101 0.1391 0.00000
102 0.2363 0.00000
103 0.2838 0.00000
104 0.3338 0.00000
105 0.3716 0.00000
106 0.4077 0.00000
107 0.5094 0.00000
108 0.5218 0.00000
109 0.5408 0.00000
110 0.5973 0.00000
111 0.6343 0.00000
112 0.6603 0.00000
113 0.6708 0.00000
114 0.6970 0.00000
115 0.7501 0.00000
116 0.7578 0.00000
117 0.7988 0.00000
118 0.8158 0.00000
119 0.8287 0.00000
120 0.8433 0.00000
121 0.9049 0.00000
122 0.9156 0.00000
123 0.9239 0.00000
124 1.0295 0.00000
125 1.0487 0.00000
126 1.0793 0.00000
127 1.0981 0.00000
128 1.1123 0.00000
129 1.1404 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 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -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 5065.63321 3577.61968 5158.31183 590.29983 -453.00073 1366.70425
Hartree 7063.29376 5705.59723 7389.40689 491.64034 -379.99056 1323.75608
E(xc) -723.81683 -724.03491 -723.85757 0.27861 -0.29807 -0.11229
Local -14120.78281-11272.19807-14514.71322 -1073.90584 811.33319 -2692.27206
n-local -65.32977 -63.02678 -64.63495 0.04168 -0.27469 -1.23785
augment 10.96726 10.21186 10.07081 -0.36476 1.46767 -0.06111
Kinetic 2746.00541 2741.99154 2721.40270 -7.77062 20.70686 3.22220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2670339 -11.0767173 -11.2507569 0.2192190 -0.0563280 -0.0007870
in kB -2.0057540 -1.9718739 -2.0028564 0.0390253 -0.0100275 -0.0001401
external PRESSURE = -1.9934948 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 0.306E-04 -.138E-04 0.884E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.316E+00 -.304E+01 -.264E+00 0.102E-03 -.522E-04 -.913E-05
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.248E+00 0.115E-04 0.125E-04 0.123E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.169E+00 0.258E+01 -.545E-04 0.374E-04 -.366E-04
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.551E+00 0.125E+01 -.158E-03 0.108E-03 -.461E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.501E-04 -.592E-04 0.780E-04
0.786E+02 0.546E+02 -.173E+01 -.808E+02 -.564E+02 0.136E+00 0.217E+01 0.182E+01 0.159E+01 0.443E-04 -.687E-04 -.150E-05
0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.235E+02 0.153E+00 0.287E+01 -.163E+01 0.129E-04 0.139E-04 0.473E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.248E+01 0.120E+01 0.280E-03 -.901E-04 0.907E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.100E+01 0.869E+00 -.679E-04 0.163E-03 0.475E-04
0.902E+01 0.161E+03 -.742E+02 -.921E+01 -.164E+03 0.755E+02 0.190E+00 0.218E+01 -.137E+01 0.278E-04 0.156E-03 -.212E-05
-.239E+02 -.478E+02 -.466E+02 0.221E+02 0.505E+02 0.470E+02 0.176E+01 -.278E+01 -.375E+00 -.907E-04 0.192E-03 -.127E-03
-.371E+02 -.867E+02 -.564E+02 0.351E+02 0.863E+02 0.590E+02 0.204E+01 0.403E+00 -.263E+01 -.295E-04 -.598E-04 -.659E-05
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.219E+01 0.148E+01 0.186E-03 -.108E-03 -.400E-03
0.599E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.182E+01 0.343E+00 0.159E+01 0.110E-03 -.315E-03 -.253E-03
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.997E+02 0.138E+01 0.195E+00 -.194E+01 -.545E-03 -.130E-03 -.663E-03
-.934E+02 -.653E+02 0.260E+03 0.129E+03 0.627E+02 -.270E+03 -.360E+02 0.262E+01 0.104E+02 0.142E-03 -.656E-04 -.783E-04
0.662E+02 -.555E+02 -.104E+03 -.731E+02 0.526E+02 0.121E+03 0.689E+01 0.295E+01 -.176E+02 0.297E-03 -.781E-04 0.104E-03
0.582E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.165E+01 0.911E-04 -.605E-04 -.101E-03
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 0.121E-04 0.554E-05 0.137E-03
-.201E+02 0.264E+02 0.288E+03 0.503E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.310E-04 0.386E-04 -.130E-03
-.193E+03 0.455E+02 -.830E+02 0.198E+03 -.437E+02 0.978E+02 -.534E+01 -.183E+01 -.148E+02 0.229E-04 0.183E-03 -.426E-03
-.794E+02 -.116E+03 0.249E+03 0.688E+02 0.829E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.456E-04 -.133E-03 -.134E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.473E+01 -.263E+02 0.139E+02 0.234E+02 -.102E-03 -.956E-04 0.208E-04
-.183E+02 0.485E+02 -.590E+01 0.182E+02 -.501E+02 0.626E+01 0.104E+00 0.162E+01 -.347E+00 0.213E-03 0.451E-04 0.459E-04
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.321E-04 0.480E-04 -.192E-04
-.130E+02 -.120E+03 0.601E+02 -.774E+00 0.121E+03 -.648E+02 0.138E+02 -.176E+00 0.466E+01 -.286E-03 -.680E-04 -.869E-04
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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 0.108E-06 0.912E-07 0.391E-04
0.789E+01 -.737E+02 -.428E+02 -.676E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.481E-05 0.229E-05 0.312E-04
0.442E+02 -.463E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.614E+01 -.334E+01 0.395E+01 0.118E-04 -.310E-05 -.283E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.254E-04 -.716E-05 0.110E-05
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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 0.310E-04 -.150E-04 -.648E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.161E-04 0.559E-05 -.233E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.108E-04 -.601E-06 0.395E-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 0.235E-04 -.169E-04 -.143E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 0.381E-05 -.259E-05 -.327E-04
0.112E+03 0.292E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.114E-06 0.873E-06 0.279E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 0.435E-04 -.219E-04 0.256E-04
0.637E+01 -.625E+02 -.270E+02 -.643E+01 0.649E+02 0.289E+02 0.605E-01 -.245E+01 -.190E+01 0.335E-04 -.345E-04 0.128E-04
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.536E-04 0.360E-04 -.236E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 -.119E-04 0.279E-04 0.526E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.216E+00 0.195E+01 0.205E+01 0.125E+01 0.310E-04 0.236E-04 0.759E-06
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.157E-04 0.403E-04 -.409E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 0.866E-04 -.195E-04 0.208E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.421E+01 -.473E+01 -.381E-04 -.390E-04 -.688E-04
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.103E-03 -.417E-04 0.653E-04
-.572E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.633E+01 -.509E-04 -.627E-04 -.100E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.548E+00 -.101E+00 -.523E+01 -.152E-04 0.209E-04 -.659E-05
-.926E+02 0.163E+02 -.781E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.218E-04 0.928E-05 -.137E-04
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.688E+01 0.289E+01 -.104E-04 -.134E-04 -.182E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.234E+01 0.852E+02 0.294E-01 0.996E+00 -.529E+01 -.452E-04 0.451E-04 -.121E-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 -.488E-04 0.277E-04 -.187E-04
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.849E+01 0.214E+01 -.482E+01 0.779E+00 -.292E-04 -.781E-05 0.117E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.117E-04 -.141E-04 0.138E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.230E+00 -.556E+00 -.532E+01 -.132E-04 -.718E-05 0.436E-04
0.626E+02 -.139E+02 -.368E+00 -.673E+02 0.116E+02 -.734E+00 0.474E+01 0.232E+01 0.110E+01 -.225E-04 -.184E-04 0.133E-04
-.348E+02 -.887E+02 0.866E+02 0.368E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.866E-05 -.263E-04 -.251E-04
-.367E+02 -.901E+02 -.711E+02 0.371E+02 0.961E+02 0.768E+02 -.348E+00 -.605E+01 -.569E+01 -.130E-04 -.185E-04 0.149E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 0.214E-04 -.249E-04 -.337E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 0.691E-04 -.164E-04 -.891E-04
0.384E+02 0.423E+02 -.574E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 0.117E-04 -.194E-04 -.548E-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 0.625E-05 -.431E-04 0.749E-05
0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 -.135E-03 0.532E-04 -.798E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.392E+00 -.749E-04 -.857E-04 -.999E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 0.773E-04 0.379E-03 0.576E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.315E-03 -.202E-03 0.248E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.106E-03 -.252E-04 0.112E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.459E-04 0.124E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.586E+02 -.318E+02 -.782E-13 -.114E-12 0.213E-13 -.395E+02 0.586E+02 0.318E+02 0.292E-03 -.542E-03 -.341E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07480 10.58408 4.58482 0.008725 -0.001902 -0.003413
7.63439 7.98060 3.85229 -0.001699 -0.007299 0.002226
3.72812 9.15943 3.10383 -0.001510 -0.001880 -0.000606
19.73033 12.73292 7.60520 0.000847 0.006470 0.001831
16.83231 11.57856 7.62287 0.000956 -0.000678 0.000159
18.23235 15.47505 7.60339 -0.003053 0.000579 -0.001167
7.69263 9.84407 3.95770 0.008841 -0.002400 -0.004825
4.67432 10.75340 3.36970 0.001393 -0.000328 0.006030
10.43730 10.82827 5.09803 -0.001348 -0.015254 0.005300
13.11302 9.53843 5.11058 -0.002153 0.004164 0.000856
10.86849 8.48571 6.96441 -0.001299 0.004526 0.001019
18.54557 11.45635 6.88678 0.004279 -0.004863 0.001890
19.65964 14.46562 6.93207 -0.009785 0.001813 -0.002001
19.45559 8.40397 6.83276 0.002581 0.001701 0.002384
17.50796 6.37583 5.77668 0.005195 0.007426 -0.004683
17.35521 7.29341 8.70101 -0.002326 -0.003799 0.013924
8.07116 10.50687 2.49089 -0.002585 -0.006508 -0.004604
8.89327 10.24820 5.02139 -0.002652 -0.003074 -0.005098
5.40965 11.26900 1.95539 -0.002411 -0.002784 -0.002911
3.61448 11.97627 3.77437 0.001328 0.000336 0.004343
18.47852 11.62126 5.24185 0.000932 0.000213 0.004200
19.13783 9.96132 7.25150 0.004522 0.002544 0.002168
19.53302 14.25016 5.27500 0.012050 -0.002522 -0.001971
21.08701 15.29378 7.16720 0.009086 0.008716 -0.004099
11.48008 9.57031 5.72299 -0.002814 -0.000940 0.006282
9.99408 9.24161 8.24571 -0.002308 -0.001287 0.000136
13.77219 11.13267 5.20346 0.006700 0.004823 0.002926
18.09495 7.36001 7.10428 0.004415 0.003920 -0.005486
18.41074 7.66860 10.00615 -0.001742 -0.000447 -0.001584
18.55934 5.12202 5.21725 -0.002895 0.001785 -0.001099
5.72690 10.01143 5.46181 -0.003028 0.001740 0.000214
6.31067 11.60054 4.94729 0.000078 0.003378 -0.002793
7.30524 10.90852 2.02923 -0.000045 0.000765 -0.002874
7.47972 7.52059 4.83970 -0.002512 -0.004413 0.004991
8.58586 7.59961 3.45095 -0.000410 -0.000452 0.000446
6.83113 7.63840 3.18217 -0.004076 0.000038 -0.002291
2.93260 9.28325 2.35299 -0.000636 0.001785 0.000251
3.26211 8.80449 4.03666 -0.001577 0.003688 -0.001125
4.40037 8.36327 2.74960 -0.003910 -0.001338 0.000185
4.85481 11.73198 1.30796 -0.002111 0.002366 -0.001677
2.76274 11.72915 4.16500 0.000654 -0.004481 0.001608
10.92874 11.22752 3.75061 0.006407 0.006882 -0.010674
10.40309 12.00447 6.01396 -0.001515 0.008167 0.005914
13.83250 8.49024 5.89879 0.002928 -0.010950 0.002917
13.17570 9.19231 3.65893 -0.000050 -0.002748 -0.004083
9.92370 7.50272 6.36088 0.002340 -0.000304 -0.003530
12.05211 7.80070 7.55425 0.002503 -0.001320 -0.002019
9.04553 9.57152 8.08199 -0.002306 -0.005159 -0.005060
10.47380 9.84981 8.90582 -0.001216 0.000481 -0.001175
14.45767 11.43195 4.51351 0.004879 -0.001940 -0.006862
13.94778 11.57658 6.10194 0.001845 -0.000388 0.007094
19.60693 12.76367 8.70149 0.001506 0.002575 -0.000006
20.75245 12.35768 7.41853 0.001844 0.004489 -0.003380
18.84666 12.46888 4.91427 -0.000050 -0.001808 0.000161
16.83669 11.37976 8.70498 -0.005257 0.001338 0.005796
16.17002 10.83989 7.14595 -0.002507 -0.003751 0.003374
16.39933 12.57762 7.45991 -0.004421 0.000836 0.000899
18.20958 16.48355 7.16236 -0.000297 0.001400 0.000924
18.29398 15.58527 8.69763 0.001336 0.002028 -0.003916
17.27034 14.99168 7.37550 -0.001153 0.003194 0.002112
19.77209 14.99867 4.70581 0.003967 0.000348 -0.001103
21.09867 15.99398 7.83689 -0.002234 0.005931 0.005085
19.80142 8.30230 5.38131 -0.000303 0.001424 0.005415
20.63108 7.99559 7.65480 -0.000814 0.000069 0.001398
16.25514 5.73583 6.26936 -0.005823 0.001772 0.002151
17.26348 7.23270 4.58265 -0.000650 0.000431 0.001679
16.23872 8.28099 8.79455 -0.001488 -0.008090 0.001023
16.83917 5.90448 8.87696 0.004928 -0.000051 -0.002462
18.60852 8.64071 10.22967 -0.003260 -0.003114 -0.003953
19.22186 7.08694 10.20257 -0.004308 0.003927 0.000203
19.29757 5.34305 4.55293 -0.006180 0.000266 -0.002049
18.84550 4.36597 5.83542 -0.004351 -0.002056 -0.004934
-----------------------------------------------------------------------------------
total drift: 0.000294 -0.010599 -0.004783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5137896770 eV
energy without entropy= -383.5637821000 energy(sigma->0) = -383.53045382
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
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 1.895
17 1.244 2.950 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 3.213
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 0.165
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): 731.754
User time (sec): 648.227
System time (sec): 83.527
Elapsed time (sec): 733.829
Maximum memory used (kb): 1301388.
Average memory used (kb): N/A
Minor page faults: 484029
Major page faults: 0
Voluntary context switches: 13237