./iterations/neb0_image08_iter25_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:24:57
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.548 0.584 0.488- 56 1.10 55 1.10 57 1.11 12 1.85
6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.366- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.381 0.420 0.495- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.602 0.578 0.432- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.322- 54 0.98 12 1.66
22 0.620 0.501 0.453- 12 1.64 14 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.769 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76
26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73
28 0.584 0.371 0.444- 14 1.73 16 1.76 15 1.76
29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.317- 72 1.02 71 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.246 0.378 0.243- 2 1.10
37 0.117 0.461 0.187- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.165 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.51
45 0.457 0.452 0.270- 10 1.50
46 0.349 0.371 0.455- 11 1.49
47 0.421 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.497 0.566 0.328- 27 1.02
51 0.471 0.577 0.424- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.675 0.622 0.464- 4 1.10
54 0.609 0.626 0.298- 21 0.98
55 0.546 0.575 0.560- 5 1.10
56 0.532 0.541 0.456- 5 1.10
57 0.530 0.631 0.470- 5 1.11
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.275- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.273- 30 1.02
72 0.609 0.222 0.358- 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)
0.221300660 0.525746670 0.336087990
0.273266090 0.395541640 0.287295590
0.143067200 0.454526640 0.237334590
0.641252260 0.641322280 0.476619460
0.547832320 0.583995740 0.487927820
0.589005100 0.777106020 0.476386460
0.275214440 0.488748900 0.294269340
0.174666630 0.534218990 0.255097000
0.366361110 0.538161330 0.369926030
0.453570540 0.472539700 0.366296500
0.380646650 0.420202840 0.495452260
0.602354380 0.577575320 0.431661870
0.636853300 0.727266890 0.431464290
0.629859870 0.423053790 0.424942240
0.564796050 0.322068000 0.354599950
0.559709190 0.367950310 0.549759120
0.287774520 0.521637260 0.196340050
0.314902840 0.509355760 0.365289570
0.199134620 0.560287230 0.160887760
0.139258330 0.595228290 0.282140890
0.596181640 0.584991900 0.321813320
0.619857140 0.501303290 0.452714020
0.632396760 0.715837020 0.321144850
0.684297230 0.768575620 0.447207110
0.400246530 0.474157620 0.411699930
0.351718230 0.458623170 0.580841070
0.468927440 0.555714170 0.363022300
0.584390680 0.371488100 0.443503380
0.595137400 0.386802960 0.636308860
0.599766990 0.259273790 0.317041780
0.209686840 0.497136540 0.394542640
0.229180170 0.576570750 0.360193190
0.262296580 0.541961140 0.165632460
0.268086980 0.372505300 0.353111270
0.304978420 0.376464310 0.260525680
0.246482780 0.378495910 0.242565180
0.116544660 0.460754090 0.187287100
0.127514900 0.436828320 0.299533900
0.165435170 0.414663220 0.213743130
0.180548820 0.583194870 0.117594660
0.110854370 0.582849950 0.308184700
0.382815200 0.557821280 0.280198600
0.365643890 0.596810890 0.431498090
0.479739280 0.423467580 0.421790240
0.457381630 0.452332730 0.270019370
0.349431490 0.371313810 0.454708740
0.420574410 0.386626170 0.533905360
0.320210980 0.475193490 0.569216800
0.367868810 0.489179690 0.624400330
0.497372380 0.566329900 0.328169790
0.471082880 0.577211750 0.424306430
0.634991410 0.641477070 0.549111190
0.675096460 0.622327870 0.464473770
0.608908180 0.626492600 0.297508000
0.546188300 0.575460320 0.560357250
0.531527880 0.541039630 0.456237070
0.529917910 0.630881210 0.469859080
0.588234140 0.827535780 0.447011190
0.591023850 0.782725560 0.549327780
0.556886100 0.753090870 0.461254820
0.640222570 0.753290500 0.283188780
0.684529800 0.803332820 0.492015450
0.641250560 0.418585790 0.328326400
0.669028670 0.403251750 0.480047030
0.523107990 0.290232530 0.387650350
0.556659550 0.365084280 0.275350020
0.522770220 0.417523080 0.557242580
0.542497300 0.298601970 0.561486780
0.601441450 0.435469330 0.651725030
0.622137570 0.357670630 0.650006960
0.624428450 0.270584440 0.273063530
0.609352700 0.221631970 0.358362010
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)
0.22130066 0.52574667 0.33608799
0.27326609 0.39554164 0.28729559
0.14306720 0.45452664 0.23733459
0.64125226 0.64132228 0.47661946
0.54783232 0.58399574 0.48792782
0.58900510 0.77710602 0.47638646
0.27521444 0.48874890 0.29426934
0.17466663 0.53421899 0.25509700
0.36636111 0.53816133 0.36992603
0.45357054 0.47253970 0.36629650
0.38064665 0.42020284 0.49545226
0.60235438 0.57757532 0.43166187
0.63685330 0.72726689 0.43146429
0.62985987 0.42305379 0.42494224
0.56479605 0.32206800 0.35459995
0.55970919 0.36795031 0.54975912
0.28777452 0.52163726 0.19634005
0.31490284 0.50935576 0.36528957
0.19913462 0.56028723 0.16088776
0.13925833 0.59522829 0.28214089
0.59618164 0.58499190 0.32181332
0.61985714 0.50130329 0.45271402
0.63239676 0.71583702 0.32114485
0.68429723 0.76857562 0.44720711
0.40024653 0.47415762 0.41169993
0.35171823 0.45862317 0.58084107
0.46892744 0.55571417 0.36302230
0.58439068 0.37148810 0.44350338
0.59513740 0.38680296 0.63630886
0.59976699 0.25927379 0.31704178
0.20968684 0.49713654 0.39454264
0.22918017 0.57657075 0.36019319
0.26229658 0.54196114 0.16563246
0.26808698 0.37250530 0.35311127
0.30497842 0.37646431 0.26052568
0.24648278 0.37849591 0.24256518
0.11654466 0.46075409 0.18728710
0.12751490 0.43682832 0.29953390
0.16543517 0.41466322 0.21374313
0.18054882 0.58319487 0.11759466
0.11085437 0.58284995 0.30818470
0.38281520 0.55782128 0.28019860
0.36564389 0.59681089 0.43149809
0.47973928 0.42346758 0.42179024
0.45738163 0.45233273 0.27001937
0.34943149 0.37131381 0.45470874
0.42057441 0.38662617 0.53390536
0.32021098 0.47519349 0.56921680
0.36786881 0.48917969 0.62440033
0.49737238 0.56632990 0.32816979
0.47108288 0.57721175 0.42430643
0.63499141 0.64147707 0.54911119
0.67509646 0.62232787 0.46447377
0.60890818 0.62649260 0.29750800
0.54618830 0.57546032 0.56035725
0.53152788 0.54103963 0.45623707
0.52991791 0.63088121 0.46985908
0.58823414 0.82753578 0.44701119
0.59102385 0.78272556 0.54932778
0.55688610 0.75309087 0.46125482
0.64022257 0.75329050 0.28318878
0.68452980 0.80333282 0.49201545
0.64125056 0.41858579 0.32832640
0.66902867 0.40325175 0.48004703
0.52310799 0.29023253 0.38765035
0.55665955 0.36508428 0.27535002
0.52277022 0.41752308 0.55724258
0.54249730 0.29860197 0.56148678
0.60144145 0.43546933 0.65172503
0.62213757 0.35767063 0.65000696
0.62442845 0.27058444 0.27306353
0.60935270 0.22163197 0.35836201
position of ions in cartesian coordinates (Angst):
6.63901980 10.51493340 5.04131985
8.19798270 7.91083280 4.30943385
4.29201600 9.09053280 3.56001885
19.23756780 12.82644560 7.14929190
16.43496960 11.67991480 7.31891730
17.67015300 15.54212040 7.14579690
8.25643320 9.77497800 4.41404010
5.23999890 10.68437980 3.82645500
10.99083330 10.76322660 5.54889045
13.60711620 9.45079400 5.49444750
11.41939950 8.40405680 7.43178390
18.07063140 11.55150640 6.47492805
19.10559900 14.54533780 6.47196435
18.89579610 8.46107580 6.37413360
16.94388150 6.44136000 5.31899925
16.79127570 7.35900620 8.24638680
8.63323560 10.43274520 2.94510075
9.44708520 10.18711520 5.47934355
5.97403860 11.20574460 2.41331640
4.17774990 11.90456580 4.23211335
17.88544920 11.69983800 4.82719980
18.59571420 10.02606580 6.79071030
18.97190280 14.31674040 4.81717275
20.52891690 15.37151240 6.70810665
12.00739590 9.48315240 6.17549895
10.55154690 9.17246340 8.71261605
14.06782320 11.11428340 5.44533450
17.53172040 7.42976200 6.65255070
17.85412200 7.73605920 9.54463290
17.99300970 5.18547580 4.75562670
6.29060520 9.94273080 5.91813960
6.87540510 11.53141500 5.40289785
7.86889740 10.83922280 2.48448690
8.04260940 7.45010600 5.29666905
9.14935260 7.52928620 3.90788520
7.39448340 7.56991820 3.63847770
3.49633980 9.21508180 2.80930650
3.82544700 8.73656640 4.49300850
4.96305510 8.29326440 3.20614695
5.41646460 11.66389740 1.76391990
3.32563110 11.65699900 4.62277050
11.48445600 11.15642560 4.20297900
10.96931670 11.93621780 6.47247135
14.39217840 8.46935160 6.32685360
13.72144890 9.04665460 4.05029055
10.48294470 7.42627620 6.82063110
12.61723230 7.73252340 8.00858040
9.60632940 9.50386980 8.53825200
11.03606430 9.78359380 9.36600495
14.92117140 11.32659800 4.92254685
14.13248640 11.54423500 6.36459645
19.04974230 12.82954140 8.23666785
20.25289380 12.44655740 6.96710655
18.26724540 12.52985200 4.46262000
16.38564900 11.50920640 8.40535875
15.94583640 10.82079260 6.84355605
15.89753730 12.61762420 7.04788620
17.64702420 16.55071560 6.70516785
17.73071550 15.65451120 8.23991670
16.70658300 15.06181740 6.91882230
19.20667710 15.06581000 4.24783170
20.53589400 16.06665640 7.38023175
19.23751680 8.37171580 4.92489600
20.07086010 8.06503500 7.20070545
15.69323970 5.80465060 5.81475525
16.69978650 7.30168560 4.13025030
15.68310660 8.35046160 8.35863870
16.27491900 5.97203940 8.42230170
18.04324350 8.70938660 9.77587545
18.66412710 7.15341260 9.75010440
18.73285350 5.41168880 4.09595295
18.28058100 4.43263940 5.37543015
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2395
Maximum index for augmentation-charges 1431 (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) : 0.1451085E+04 (-0.4424674E+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 = 15321.54923146
-Hartree energ DENC = -20836.71362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46666505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01968429
eigenvalues EBANDS = -1104.04707919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.08545743 eV
energy without entropy = 1451.10514172 energy(sigma->0) = 1451.09201886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222025E+04 (-0.1146541E+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 = 15321.54923146
-Hartree energ DENC = -20836.71362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46666505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05203890
eigenvalues EBANDS = -2326.14341551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.06084430 eV
energy without entropy = 229.00880540 energy(sigma->0) = 229.04349800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5895887E+03 (-0.5860182E+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 = 15321.54923146
-Hartree energ DENC = -20836.71362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46666505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02701241
eigenvalues EBANDS = -2915.70710775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.52787442 eV
energy without entropy = -360.55488684 energy(sigma->0) = -360.53687856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7220250E+02 (-0.7191697E+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 = 15321.54923146
-Hartree energ DENC = -20836.71362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46666505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03529791
eigenvalues EBANDS = -2987.91789470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.73037588 eV
energy without entropy = -432.76567379 energy(sigma->0) = -432.74214185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647636E+01 (-0.1644914E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2743915 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -20836.71362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46666505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03570071
eigenvalues EBANDS = -2989.56593359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.37801197 eV
energy without entropy = -434.41371268 energy(sigma->0) = -434.38991221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573175E+02 (-0.1475556E+02)
number of electron 184.0000049 magnetization
augmentation part 6.3827653 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21264.40538122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65882126
PAW double counting = 10138.38414207 -9992.89009413
entropy T*S EENTRO = 0.03708729
eigenvalues EBANDS = -2536.22177652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64626419 eV
energy without entropy = -388.68335148 energy(sigma->0) = -388.65862662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438085E+01 (-0.1304210E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0936736 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21407.35574217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80548338
PAW double counting = 15062.66434104 -14917.89729194
entropy T*S EENTRO = 0.01998408
eigenvalues EBANDS = -2397.23589018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.20817874 eV
energy without entropy = -385.22816281 energy(sigma->0) = -385.21484010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1463633E+01 (-0.1840947E+00)
number of electron 184.0000049 magnetization
augmentation part 6.1866631 magnetization
Broyden mixing:
rms(total) = 0.43108E+00 rms(broyden)= 0.43102E+00
rms(prec ) = 0.45092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2604 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21481.68356923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.77257786
PAW double counting = 17307.82388426 -17163.27174490
entropy T*S EENTRO = 0.05121826
eigenvalues EBANDS = -2325.22784878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74454547 eV
energy without entropy = -383.79576374 energy(sigma->0) = -383.76161823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5218211E+00 (-0.1564978E+00)
number of electron 184.0000049 magnetization
augmentation part 6.1634307 magnetization
Broyden mixing:
rms(total) = 0.11396E+00 rms(broyden)= 0.11379E+00
rms(prec ) = 0.13417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.3336 1.0699 1.0699 0.7990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21564.97612416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81995033
PAW double counting = 18966.44420402 -18822.18915073
entropy T*S EENTRO = 0.03087409
eigenvalues EBANDS = -2245.14341500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22272440 eV
energy without entropy = -383.25359849 energy(sigma->0) = -383.23301576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7376501E-01 (-0.1713900E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1527293 magnetization
Broyden mixing:
rms(total) = 0.92097E-01 rms(broyden)= 0.92044E-01
rms(prec ) = 0.10828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.2980 1.1568 0.9158 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21585.24801398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42434100
PAW double counting = 19085.42051349 -18941.15337090
entropy T*S EENTRO = 0.04201337
eigenvalues EBANDS = -2225.42537944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14895939 eV
energy without entropy = -383.19097276 energy(sigma->0) = -383.16296385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3339213E-01 (-0.7624420E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1480318 magnetization
Broyden mixing:
rms(total) = 0.79168E-01 rms(broyden)= 0.79082E-01
rms(prec ) = 0.96676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.2534 1.3110 1.0925 1.0925 0.9211 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21595.20267927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57062187
PAW double counting = 19070.77406349 -18926.46416288
entropy T*S EENTRO = 0.05621044
eigenvalues EBANDS = -2215.64055797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11556726 eV
energy without entropy = -383.17177770 energy(sigma->0) = -383.13430407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.4935320E-02 (-0.2438199E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1479214 magnetization
Broyden mixing:
rms(total) = 0.10682E+00 rms(broyden)= 0.10655E+00
rms(prec ) = 0.12184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.0180 2.0180 1.0713 1.0713 0.6848 0.6848 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21607.41235912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75957900
PAW double counting = 19058.73858858 -18914.38444525
entropy T*S EENTRO = 0.05011436
eigenvalues EBANDS = -2203.65304655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11063194 eV
energy without entropy = -383.16074630 energy(sigma->0) = -383.12733673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3276370E-01 (-0.4757710E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1495047 magnetization
Broyden mixing:
rms(total) = 0.41289E-01 rms(broyden)= 0.41080E-01
rms(prec ) = 0.53855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.3149 2.3149 1.1073 1.1073 0.8266 0.6121 0.5062 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21618.77429243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94568611
PAW double counting = 19050.68226679 -18906.29877229
entropy T*S EENTRO = 0.05182333
eigenvalues EBANDS = -2192.47551682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07786824 eV
energy without entropy = -383.12969158 energy(sigma->0) = -383.09514269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3276088E-02 (-0.7513389E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1436435 magnetization
Broyden mixing:
rms(total) = 0.68982E-01 rms(broyden)= 0.68891E-01
rms(prec ) = 0.80059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.6225 2.6225 1.1221 1.1221 0.9712 0.7687 0.7687 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21633.63787074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19382045
PAW double counting = 19047.28129387 -18902.86957319
entropy T*S EENTRO = 0.05120852
eigenvalues EBANDS = -2177.88440811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07459216 eV
energy without entropy = -383.12580068 energy(sigma->0) = -383.09166166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6594844E-02 (-0.5220991E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1426347 magnetization
Broyden mixing:
rms(total) = 0.30731E-01 rms(broyden)= 0.30483E-01
rms(prec ) = 0.37331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.7340 2.7196 1.1245 1.1245 0.8831 0.8831 0.9442 0.5200 0.5200 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21648.09603403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39435695
PAW double counting = 19030.47525085 -18886.04157341
entropy T*S EENTRO = 0.05174722
eigenvalues EBANDS = -2163.64268195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06799731 eV
energy without entropy = -383.11974454 energy(sigma->0) = -383.08524639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4696361E-02 (-0.8384576E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1421488 magnetization
Broyden mixing:
rms(total) = 0.14449E-01 rms(broyden)= 0.14403E-01
rms(prec ) = 0.20898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
3.2920 2.5305 0.9876 0.9876 1.2050 1.2050 1.1580 0.8040 0.5395 0.5395
0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21654.41376777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45572622
PAW double counting = 19021.52487427 -18877.08456846
entropy T*S EENTRO = 0.05106728
eigenvalues EBANDS = -2157.39696227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07269367 eV
energy without entropy = -383.12376096 energy(sigma->0) = -383.08971610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1086741E-01 (-0.3476961E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1419118 magnetization
Broyden mixing:
rms(total) = 0.11850E-01 rms(broyden)= 0.11841E-01
rms(prec ) = 0.15983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
3.9064 2.4926 1.6840 1.1816 1.1816 0.9408 0.9408 0.8722 0.8722 0.5418
0.5418 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21664.40585404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53357337
PAW double counting = 19003.77345253 -18859.32320953
entropy T*S EENTRO = 0.05082901
eigenvalues EBANDS = -2147.50328947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08356108 eV
energy without entropy = -383.13439009 energy(sigma->0) = -383.10050408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8727043E-02 (-0.2162520E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1417269 magnetization
Broyden mixing:
rms(total) = 0.12557E-01 rms(broyden)= 0.12552E-01
rms(prec ) = 0.14963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
4.5445 2.4961 2.1703 0.9459 0.9459 1.1170 1.1170 1.0449 0.8166 0.8166
0.5364 0.5364 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21671.18003747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57761284
PAW double counting = 18994.08452856 -18849.63069369
entropy T*S EENTRO = 0.05115942
eigenvalues EBANDS = -2140.78579483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09228812 eV
energy without entropy = -383.14344754 energy(sigma->0) = -383.10934126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7123420E-02 (-0.2660504E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1419749 magnetization
Broyden mixing:
rms(total) = 0.99485E-02 rms(broyden)= 0.98884E-02
rms(prec ) = 0.11431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
5.2390 2.4562 2.4562 1.0063 1.0063 1.1603 1.0740 1.0740 0.9318 0.9318
0.5349 0.5349 0.4185 0.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21675.02278512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59398377
PAW double counting = 18991.48334033 -18847.02956989
entropy T*S EENTRO = 0.05174061
eigenvalues EBANDS = -2136.96705829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09941154 eV
energy without entropy = -383.15115215 energy(sigma->0) = -383.11665841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6199763E-02 (-0.6829193E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1416786 magnetization
Broyden mixing:
rms(total) = 0.10990E-01 rms(broyden)= 0.10984E-01
rms(prec ) = 0.12299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
5.5156 2.5529 2.5529 1.1904 1.1904 1.1905 0.9206 0.9206 1.0261 1.0261
0.6860 0.6860 0.5397 0.5397 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21677.30787307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59873683
PAW double counting = 18993.78557761 -18849.33211659
entropy T*S EENTRO = 0.05197311
eigenvalues EBANDS = -2134.69284624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10561130 eV
energy without entropy = -383.15758442 energy(sigma->0) = -383.12293568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4993476E-02 (-0.5458863E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1415943 magnetization
Broyden mixing:
rms(total) = 0.36515E-02 rms(broyden)= 0.36224E-02
rms(prec ) = 0.43647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
6.3982 2.9236 2.5149 1.6221 1.2615 1.2615 0.9707 0.9707 0.9515 0.9515
0.9383 0.5374 0.5374 0.4199 0.6769 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21678.33434316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59572653
PAW double counting = 18999.75832259 -18855.30487750
entropy T*S EENTRO = 0.05139158
eigenvalues EBANDS = -2133.66776186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11060478 eV
energy without entropy = -383.16199636 energy(sigma->0) = -383.12773531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4893483E-02 (-0.4387077E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1414369 magnetization
Broyden mixing:
rms(total) = 0.44475E-02 rms(broyden)= 0.44295E-02
rms(prec ) = 0.49835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
6.8728 3.1231 2.3913 1.5881 1.5881 1.1281 1.0722 1.0722 0.9054 0.9054
0.8595 0.8595 0.7667 0.5377 0.5377 0.4197 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.30494156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58846488
PAW double counting = 19003.11584436 -18858.66192154
entropy T*S EENTRO = 0.05133881
eigenvalues EBANDS = -2132.69522027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11549826 eV
energy without entropy = -383.16683708 energy(sigma->0) = -383.13261120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1741839E-02 (-0.1046233E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1414937 magnetization
Broyden mixing:
rms(total) = 0.19165E-02 rms(broyden)= 0.19121E-02
rms(prec ) = 0.22168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
7.0958 3.3004 2.2737 1.8113 1.8113 0.9099 0.9099 1.2047 1.0708 1.0708
0.9125 0.9125 0.8838 0.5375 0.5375 0.4197 0.6495 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.57910182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58586911
PAW double counting = 19003.37827498 -18858.92400580
entropy T*S EENTRO = 0.05142474
eigenvalues EBANDS = -2132.42063838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11724010 eV
energy without entropy = -383.16866484 energy(sigma->0) = -383.13438168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1807132E-02 (-0.8507069E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1414021 magnetization
Broyden mixing:
rms(total) = 0.23964E-02 rms(broyden)= 0.23952E-02
rms(prec ) = 0.27151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
7.6185 4.0349 2.4674 2.4674 1.4892 1.3646 0.9354 0.9354 1.0797 1.0797
0.8405 0.8405 1.0117 0.8242 0.8242 0.5377 0.5377 0.4197 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.69444974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58195748
PAW double counting = 19004.02971719 -18859.57533348
entropy T*S EENTRO = 0.05132909
eigenvalues EBANDS = -2132.30320484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11904723 eV
energy without entropy = -383.17037632 energy(sigma->0) = -383.13615693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1505284E-02 (-0.1259866E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1413514 magnetization
Broyden mixing:
rms(total) = 0.11218E-02 rms(broyden)= 0.11087E-02
rms(prec ) = 0.13025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
7.6913 4.2631 2.4583 2.4583 1.4344 1.4344 0.9371 0.9371 1.0703 1.0703
1.0457 0.8894 0.8894 0.8016 0.8016 0.5377 0.5377 0.4197 0.6859 0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.84234838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57974239
PAW double counting = 19004.75724265 -18860.30308596
entropy T*S EENTRO = 0.05151561
eigenvalues EBANDS = -2132.15455587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12055252 eV
energy without entropy = -383.17206813 energy(sigma->0) = -383.13772439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2566087E-03 (-0.1073051E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1412913 magnetization
Broyden mixing:
rms(total) = 0.71949E-03 rms(broyden)= 0.71916E-03
rms(prec ) = 0.83738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
7.9668 4.4656 2.5509 2.5509 1.7827 1.7827 0.9669 0.9669 1.0597 1.0597
1.0827 1.0827 1.0075 0.7833 0.7833 0.5377 0.5377 0.7588 0.7588 0.4197
0.5838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.86978001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57932481
PAW double counting = 19004.52356022 -18860.06951996
entropy T*S EENTRO = 0.05145490
eigenvalues EBANDS = -2132.12678614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12080913 eV
energy without entropy = -383.17226403 energy(sigma->0) = -383.13796076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3959080E-03 (-0.1479180E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1413263 magnetization
Broyden mixing:
rms(total) = 0.46759E-03 rms(broyden)= 0.46697E-03
rms(prec ) = 0.54400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
8.1361 4.8921 2.4971 2.4971 1.9210 1.9210 0.9529 0.9529 1.0830 1.0830
1.0123 1.0123 1.0361 1.0361 0.7922 0.7922 0.5377 0.5377 0.4197 0.7504
0.7504 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.91369548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57885600
PAW double counting = 19003.50550622 -18859.05137187
entropy T*S EENTRO = 0.05144811
eigenvalues EBANDS = -2132.08288507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12120503 eV
energy without entropy = -383.17265315 energy(sigma->0) = -383.13835441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1647944E-03 (-0.4588410E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1413426 magnetization
Broyden mixing:
rms(total) = 0.26603E-03 rms(broyden)= 0.26483E-03
rms(prec ) = 0.31992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
8.2197 5.0063 2.4649 2.4649 2.1454 2.1454 1.1491 1.1491 1.1297 1.1297
0.9505 0.9505 0.9781 0.9781 0.8024 0.8024 0.9166 0.5377 0.5377 0.7980
0.4197 0.6927 0.5875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.93976467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57902768
PAW double counting = 19003.59600791 -18859.14195156
entropy T*S EENTRO = 0.05143395
eigenvalues EBANDS = -2132.05706020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12136983 eV
energy without entropy = -383.17280378 energy(sigma->0) = -383.13851448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8988750E-04 (-0.2814520E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1413416 magnetization
Broyden mixing:
rms(total) = 0.30013E-03 rms(broyden)= 0.29948E-03
rms(prec ) = 0.35339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.5555 5.6209 3.1619 2.4576 2.0811 2.0811 1.2088 1.2088 1.2632 0.9410
0.9410 1.0798 1.0798 0.9772 0.9772 0.8046 0.8046 0.8458 0.8458 0.5377
0.5377 0.4197 0.7323 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.95409136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57906900
PAW double counting = 19003.62094617 -18859.16690763
entropy T*S EENTRO = 0.05141663
eigenvalues EBANDS = -2132.04282957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12145972 eV
energy without entropy = -383.17287634 energy(sigma->0) = -383.13859859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9129797E-04 (-0.3336682E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1413335 magnetization
Broyden mixing:
rms(total) = 0.19622E-03 rms(broyden)= 0.19611E-03
rms(prec ) = 0.22374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
8.6104 5.8568 3.2847 2.2797 2.2797 1.9404 1.9404 1.1827 1.1827 0.9416
0.9416 1.1019 1.1019 0.8009 0.8009 1.0447 0.9701 0.9701 0.5377 0.5377
0.8247 0.8247 0.4197 0.7225 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.96819865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57910624
PAW double counting = 19003.42643766 -18858.97236587
entropy T*S EENTRO = 0.05142969
eigenvalues EBANDS = -2132.02889714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12155101 eV
energy without entropy = -383.17298071 energy(sigma->0) = -383.13869425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3088548E-04 (-0.1339446E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1413380 magnetization
Broyden mixing:
rms(total) = 0.18949E-03 rms(broyden)= 0.18867E-03
rms(prec ) = 0.21320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
8.6855 6.1511 3.6310 2.5413 2.5413 2.1899 1.6934 1.2509 1.2509 1.2107
1.2107 0.9390 0.9390 1.1151 1.1151 0.7985 0.7985 0.9091 0.9091 0.5377
0.5377 0.4197 0.8686 0.7698 0.7396 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.97248596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57907674
PAW double counting = 19003.47607778 -18859.02197455
entropy T*S EENTRO = 0.05144812
eigenvalues EBANDS = -2132.02466110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12158190 eV
energy without entropy = -383.17303002 energy(sigma->0) = -383.13873127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3065835E-04 (-0.1659922E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1413439 magnetization
Broyden mixing:
rms(total) = 0.11469E-03 rms(broyden)= 0.11421E-03
rms(prec ) = 0.12417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
8.6999 6.4305 3.9819 2.5915 2.3649 2.3649 1.5409 1.5409 1.2108 1.2108
0.9388 0.9388 1.1144 1.1144 0.7971 0.7971 1.1069 0.9146 0.9146 1.0280
0.5377 0.5377 0.4197 0.8330 0.8330 0.7282 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.97811791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57897780
PAW double counting = 19003.52448377 -18859.07035240
entropy T*S EENTRO = 0.05143275
eigenvalues EBANDS = -2132.01897363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12161256 eV
energy without entropy = -383.17304531 energy(sigma->0) = -383.13875681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5560638E-05 (-0.4118149E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1413439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15321.54923146
-Hartree energ DENC = -21679.98227157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57906722
PAW double counting = 19003.50919861 -18859.05510092
entropy T*S EENTRO = 0.05143419
eigenvalues EBANDS = -2132.01488272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12161812 eV
energy without entropy = -383.17305231 energy(sigma->0) = -383.13876285
--------------------------------------------------------------------------------------------------------
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 -57.5432 2 -57.3904 3 -57.9402 4 -57.6414 5 -57.5318
6 -58.0666 7 -93.0147 8 -93.4873 9 -92.9808 10 -92.7255
11 -92.7609 12 -93.1488 13 -93.6037 14 -93.1361 15 -92.8269
16 -92.7633 17 -79.3250 18 -79.6569 19 -80.4024 20 -80.2109
21 -79.5999 22 -79.8100 23 -80.5312 24 -80.3106 25 -71.9367
26 -72.2235 27 -72.1535 28 -71.9373 29 -72.1539 30 -72.3050
31 -41.6682 32 -41.5732 33 -43.3694 34 -41.1859 35 -41.1402
36 -41.2464 37 -41.7370 38 -41.7731 39 -41.7057 40 -44.7191
41 -44.6523 42 -39.6647 43 -39.7164 44 -39.7235 45 -39.6369
46 -39.7342 47 -39.8142 48 -42.9248 49 -42.9388 50 -42.7768
51 -42.9002 52 -41.8328 53 -41.7552 54 -43.5824 55 -41.4385
56 -41.4642 57 -41.4449 58 -41.8590 59 -41.8782 60 -41.8240
61 -44.8576 62 -44.7799 63 -39.9512 64 -39.8332 65 -39.8592
66 -39.8475 67 -39.7086 68 -39.7971 69 -42.8971 70 -42.8923
71 -43.0236 72 -43.0431
E-fermi : -5.1746 XC(G=0): -1.0197 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1016 2.00000
2 -24.9734 2.00000
3 -24.5568 2.00000
4 -24.4147 2.00000
5 -24.1884 2.00000
6 -24.0255 2.00000
7 -23.6638 2.00000
8 -23.4903 2.00000
9 -20.5900 2.00000
10 -20.5016 2.00000
11 -20.3381 2.00000
12 -20.3145 2.00000
13 -19.5445 2.00000
14 -19.4885 2.00000
15 -17.3725 2.00000
16 -17.1964 2.00000
17 -16.8983 2.00000
18 -16.6661 2.00000
19 -16.4569 2.00000
20 -16.2413 2.00000
21 -13.7373 2.00000
22 -13.5573 2.00000
23 -13.4000 2.00000
24 -13.1831 2.00000
25 -12.7806 2.00000
26 -12.7577 2.00000
27 -12.5884 2.00000
28 -12.4767 2.00000
29 -12.2805 2.00000
30 -12.0556 2.00000
31 -11.7235 2.00000
32 -11.5500 2.00000
33 -11.4322 2.00000
34 -11.3478 2.00000
35 -11.3070 2.00000
36 -11.2216 2.00000
37 -10.5709 2.00000
38 -10.5046 2.00000
39 -10.3250 2.00000
40 -10.1504 2.00000
41 -10.0752 2.00000
42 -9.9054 2.00000
43 -9.8906 2.00000
44 -9.7545 2.00000
45 -9.6961 2.00000
46 -9.6598 2.00000
47 -9.5775 2.00000
48 -9.5296 2.00000
49 -9.4740 2.00000
50 -9.3901 2.00000
51 -9.3120 2.00000
52 -9.2349 2.00000
53 -9.1280 2.00000
54 -9.0551 2.00000
55 -9.0378 2.00000
56 -8.8779 2.00000
57 -8.8570 2.00000
58 -8.6745 2.00000
59 -8.6265 2.00000
60 -8.6071 2.00000
61 -8.5032 2.00000
62 -8.3803 2.00000
63 -8.1970 2.00000
64 -8.1671 2.00000
65 -8.1568 2.00000
66 -8.0260 2.00000
67 -7.9141 2.00000
68 -7.8739 2.00000
69 -7.8333 2.00000
70 -7.7560 2.00000
71 -7.5389 2.00000
72 -7.4664 2.00000
73 -7.4425 2.00000
74 -7.3256 2.00000
75 -7.2047 2.00000
76 -7.1377 2.00000
77 -7.0495 2.00000
78 -6.9898 2.00000
79 -6.8953 2.00000
80 -6.8325 2.00000
81 -6.8055 2.00000
82 -6.6799 2.00000
83 -6.6736 2.00000
84 -6.5020 2.00000
85 -6.1060 2.00000
86 -6.0539 2.00000
87 -5.8881 2.00001
88 -5.8262 2.00004
89 -5.4152 2.07076
90 -5.3788 2.05434
91 -5.3405 1.99449
92 -5.3041 1.88036
93 -0.8367 -0.00000
94 -0.7421 -0.00000
95 -0.4033 -0.00000
96 -0.2783 -0.00000
97 -0.1902 -0.00000
98 -0.1066 -0.00000
99 -0.0253 -0.00000
100 0.0167 -0.00000
101 0.1675 0.00000
102 0.2442 0.00000
103 0.2679 0.00000
104 0.3456 0.00000
105 0.3866 0.00000
106 0.4181 0.00000
107 0.5185 0.00000
108 0.5654 0.00000
109 0.5795 0.00000
110 0.6228 0.00000
111 0.6709 0.00000
112 0.6771 0.00000
113 0.7019 0.00000
114 0.7230 0.00000
115 0.7658 0.00000
116 0.7983 0.00000
117 0.8132 0.00000
118 0.8325 0.00000
119 0.8511 0.00000
120 0.8848 0.00000
121 0.9108 0.00000
122 0.9351 0.00000
123 0.9777 0.00000
124 1.0572 0.00000
125 1.0761 0.00000
126 1.0898 0.00000
127 1.1204 0.00000
128 1.1457 0.00000
129 1.1687 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.200 -0.040 0.015 0.031 -0.007
-3.070 1.328 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4788.82231 4662.99659 5869.71762 707.00747 -481.25298 1203.57479
Hartree 6745.44561 6789.80708 8144.73998 618.28996 -411.19485 1167.19172
E(xc) -724.02361 -724.48037 -724.25584 0.18995 -0.29781 -0.04139
Local -13522.98576-13442.39848-15985.25836 -1320.60964 871.92457 -2375.03403
n-local -65.31829 -61.51605 -63.77905 -0.48113 -0.00502 -2.06992
augment 10.82852 10.10121 10.01010 -0.31201 1.39468 0.01966
Kinetic 2748.37330 2742.22227 2724.71520 -1.85722 19.86008 8.32409
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0951717 -10.5050044 -11.3476210 2.2273710 0.4286685 1.9649294
in kB -1.0850607 -1.8700978 -2.0201001 0.3965159 0.0763114 0.3497962
external PRESSURE = -1.6584195 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.120E+01 0.137E+01 0.327E+01 -.168E-03 -.800E-06 -.274E-04
0.639E+02 0.184E+03 0.283E+02 -.635E+02 -.181E+03 -.280E+02 -.317E+00 -.306E+01 -.268E+00 -.835E-04 -.139E-03 -.139E-03
0.159E+03 0.112E+03 0.251E+02 -.157E+03 -.109E+03 -.248E+02 -.167E+01 -.260E+01 -.250E+00 -.672E-04 0.247E-04 -.105E-04
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0.532E+02 -.787E+02 -.119E+03 -.502E+02 0.791E+02 0.118E+03 -.329E+01 -.323E+00 0.325E+00 0.305E-03 -.744E-04 0.710E-04
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0.122E+03 0.232E+02 -.211E+02 -.122E+03 -.260E+02 0.228E+02 0.109E+00 0.285E+01 -.171E+01 -.136E-03 0.266E-04 0.164E-04
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0.439E+02 0.109E+03 0.928E+02 -.459E+02 -.109E+03 -.945E+02 0.200E+01 0.450E+00 0.179E+01 0.811E-03 -.605E-03 -.648E-04
0.614E+02 0.120E+03 -.106E+03 -.629E+02 -.120E+03 0.108E+03 0.145E+01 0.362E-01 -.200E+01 0.374E-03 -.151E-03 -.407E-03
-.750E+02 -.640E+02 0.264E+03 0.111E+03 0.611E+02 -.275E+03 -.359E+02 0.287E+01 0.105E+02 -.174E-04 -.353E-04 -.265E-03
0.910E+02 -.570E+02 -.106E+03 -.978E+02 0.542E+02 0.124E+03 0.674E+01 0.279E+01 -.179E+02 -.368E-03 0.108E-03 -.454E-03
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0.242E+03 -.228E+03 -.521E+02 -.226E+03 0.261E+03 0.435E+02 -.158E+02 -.331E+02 0.853E+01 -.749E-04 -.324E-04 0.944E-04
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0.395E+02 -.135E+03 0.973E+02 -.561E+02 0.138E+03 -.108E+03 0.168E+02 -.304E+01 0.102E+02 0.620E-03 0.155E-03 -.711E-04
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-.805E+02 0.837E+02 -.216E+03 0.675E+02 -.889E+02 0.222E+03 0.131E+02 0.523E+01 -.543E+01 0.136E-03 -.161E-03 -.409E-03
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0.455E+02 0.278E+02 -.720E+02 -.471E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.517E-04 -.937E-06 0.148E-04
0.107E+02 -.739E+02 -.428E+02 -.959E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.430E-04 0.146E-04 0.519E-05
0.468E+02 -.466E+02 0.777E+02 -.529E+02 0.500E+02 -.817E+02 0.612E+01 -.338E+01 0.393E+01 0.665E-04 -.427E-04 0.951E-05
0.282E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.719E+00 0.229E+01 -.481E+01 -.247E-04 -.466E-04 -.254E-04
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0.508E+02 0.584E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 -.586E-05 -.273E-04 -.232E-04
0.730E+02 0.143E+02 0.469E+02 -.768E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.934E-05 0.103E-05 -.288E-05
0.579E+02 0.405E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.197E-04 0.850E-05 0.750E-05
0.425E+01 0.678E+02 0.278E+02 -.100E+01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.130E-04 0.132E-05 -.108E-04
0.657E+02 -.598E+02 0.934E+02 -.703E+02 0.638E+02 -.990E+02 0.458E+01 -.397E+01 0.565E+01 -.138E-04 -.781E-05 -.229E-04
0.114E+03 0.316E+00 -.450E+02 -.122E+03 -.219E+01 0.483E+02 0.735E+01 0.187E+01 -.335E+01 0.293E-04 0.104E-04 0.195E-05
-.765E+01 -.346E+02 0.503E+02 0.865E+01 0.355E+02 -.532E+02 -.108E+01 -.874E+00 0.288E+01 0.122E-04 0.516E-04 -.931E-04
0.114E+02 -.632E+02 -.284E+02 -.115E+02 0.656E+02 0.303E+02 0.415E-01 -.243E+01 -.190E+01 0.200E-05 0.113E-03 0.200E-05
-.682E+01 0.385E+02 -.979E+01 0.834E+01 -.403E+02 0.113E+02 -.153E+01 0.195E+01 -.165E+01 0.191E-03 -.115E-03 0.129E-04
-.327E+01 0.252E+02 0.583E+02 0.338E+01 -.261E+02 -.611E+02 -.245E+00 0.775E+00 0.291E+01 0.101E-03 -.732E-04 -.903E-04
0.285E+02 0.607E+02 -.225E+01 -.305E+02 -.628E+02 0.982E+00 0.195E+01 0.206E+01 0.130E+01 -.137E-04 -.147E-03 -.732E-04
-.137E+02 0.443E+02 -.338E+02 0.162E+02 -.458E+02 0.350E+02 -.250E+01 0.143E+01 -.121E+01 0.148E-03 -.118E-03 0.802E-05
0.877E+02 -.193E+02 -.264E+02 -.945E+02 0.216E+02 0.252E+02 0.675E+01 -.226E+01 0.120E+01 -.226E-03 0.758E-04 0.148E-04
-.175E+02 -.434E+02 -.796E+02 0.209E+02 0.477E+02 0.843E+02 -.342E+01 -.423E+01 -.469E+01 0.107E-03 0.145E-03 0.186E-03
-.427E+02 -.324E+02 0.632E+02 0.485E+02 0.340E+02 -.670E+02 -.585E+01 -.153E+01 0.373E+01 0.177E-03 0.303E-04 -.857E-04
0.121E+02 -.573E+02 -.614E+02 -.118E+02 0.606E+02 0.679E+02 -.369E+00 -.312E+01 -.651E+01 0.100E-03 0.819E-04 0.103E-03
-.213E+02 -.112E+02 -.863E+02 0.206E+02 0.112E+02 0.915E+02 0.887E+00 0.211E-01 -.520E+01 0.800E-05 -.175E-04 0.529E-05
-.967E+02 0.160E+02 -.735E+01 0.102E+03 -.177E+02 0.657E+01 -.494E+01 0.190E+01 0.864E+00 -.123E-04 -.294E-04 -.114E-04
-.384E+02 -.622E+02 0.786E+02 0.413E+02 0.688E+02 -.816E+02 -.302E+01 -.664E+01 0.314E+01 0.614E-04 0.324E-04 -.467E-04
0.111E+02 -.823E+01 -.855E+02 -.112E+02 0.749E+01 0.907E+02 0.320E+00 0.881E+00 -.529E+01 0.571E-04 -.207E-04 0.378E-04
0.281E+02 0.287E+02 -.479E+00 -.310E+02 -.329E+02 -.168E+01 0.241E+01 0.432E+01 0.234E+01 0.107E-03 -.572E-04 0.186E-04
0.394E+02 -.677E+02 -.902E+01 -.417E+02 0.716E+02 0.796E+01 0.247E+01 -.435E+01 0.124E+01 0.573E-04 0.159E-04 0.207E-04
0.104E+02 -.829E+02 0.141E+02 -.106E+02 0.878E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 0.135E-04 -.406E-04 0.254E-04
0.331E+01 -.368E+02 -.736E+02 -.307E+01 0.373E+02 0.789E+02 -.221E+00 -.568E+00 -.532E+01 0.151E-04 -.139E-04 0.186E-04
0.612E+02 -.169E+02 -.317E-01 -.660E+02 0.146E+02 -.108E+01 0.476E+01 0.231E+01 0.110E+01 0.425E-04 -.390E-05 0.171E-04
-.361E+02 -.897E+02 0.875E+02 0.381E+02 0.960E+02 -.926E+02 -.201E+01 -.630E+01 0.506E+01 0.581E-05 -.498E-04 -.203E-04
-.382E+02 -.908E+02 -.716E+02 0.385E+02 0.970E+02 0.774E+02 -.309E+00 -.606E+01 -.577E+01 -.406E-05 -.499E-04 -.423E-05
-.489E+02 0.154E+02 0.523E+02 0.497E+02 -.156E+02 -.554E+02 -.723E+00 0.127E+00 0.300E+01 -.307E-04 -.115E-03 0.384E-04
-.738E+02 0.261E+02 -.192E+02 0.762E+02 -.270E+02 0.210E+02 -.244E+01 0.807E+00 -.173E+01 -.682E-04 -.688E-04 -.494E-04
0.354E+02 0.474E+02 0.131E+01 -.380E+02 -.488E+02 -.302E+00 0.264E+01 0.134E+01 -.998E+00 0.209E-03 -.269E-04 -.458E-04
0.457E+01 0.318E+01 0.548E+02 -.512E+01 -.136E+01 -.574E+02 0.542E+00 -.180E+01 0.250E+01 0.138E-03 -.151E-03 0.897E-04
0.309E+02 -.440E+00 -.321E+02 -.332E+02 0.246E+01 0.324E+02 0.232E+01 -.203E+01 -.233E+00 0.144E-03 -.716E-04 -.312E-04
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.263E+02 0.111E+01 0.286E+01 -.395E+00 0.103E-03 0.184E-04 -.104E-03
-.305E+02 -.571E+02 -.569E+02 0.318E+02 0.639E+02 0.586E+02 -.126E+01 -.684E+01 -.171E+01 0.209E-04 -.332E-04 -.572E-04
-.777E+02 0.580E+02 -.460E+02 0.833E+02 -.621E+02 0.475E+02 -.563E+01 0.412E+01 -.152E+01 0.626E-05 -.115E-04 -.902E-04
-.718E+02 0.121E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 -.358E-03 -.691E-04 0.353E-03
-.365E+02 0.841E+02 -.328E+02 0.385E+02 -.895E+02 0.371E+02 -.196E+01 0.539E+01 -.434E+01 -.144E-03 0.420E-03 -.276E-03
-----------------------------------------------------------------------------------------------
0.345E+02 -.553E+02 -.325E+02 0.419E-12 0.213E-12 0.291E-12 -.344E+02 0.553E+02 0.325E+02 0.392E-02 -.469E-02 -.377E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63902 10.51493 5.04132 -0.009676 -0.008126 -0.017160
8.19798 7.91083 4.30943 0.001015 -0.012095 0.005405
4.29202 9.09053 3.56002 0.003542 0.007738 -0.005548
19.23757 12.82645 7.14929 0.048081 -0.118594 0.020498
16.43497 11.67991 7.31892 -0.298736 0.132407 -0.098189
17.67015 15.54212 7.14580 0.005382 -0.012381 0.005822
8.25643 9.77498 4.41404 -0.059941 -0.013790 -0.025925
5.24000 10.68438 3.82645 -0.022069 0.002578 -0.000424
10.99083 10.76323 5.54889 0.011978 -0.051247 -0.006019
13.60712 9.45079 5.49445 -0.112763 -0.226165 -0.265756
11.41940 8.40406 7.43178 0.024828 0.148351 -0.041898
18.07063 11.55151 6.47493 0.009223 -0.056500 -0.098266
19.10560 14.54534 6.47196 0.070540 -0.024329 -0.009862
18.89580 8.46108 6.37413 0.035686 0.161228 0.114753
16.94388 6.44136 5.31900 0.086210 0.014274 0.087044
16.79128 7.35901 8.24639 0.031819 0.035920 0.076698
8.63324 10.43275 2.94510 -0.017847 0.000850 -0.025313
9.44709 10.18712 5.47934 -0.065473 0.038534 0.043461
5.97404 11.20574 2.41332 -0.015042 0.021337 -0.021056
4.17775 11.90457 4.23211 -0.029258 -0.002857 0.019103
17.88545 11.69984 4.82720 0.026970 0.100201 0.179706
18.59571 10.02607 6.79071 0.164461 -0.039602 0.005267
18.97190 14.31674 4.81717 0.019069 0.019492 0.022825
20.52892 15.37151 6.70811 0.061950 0.087040 -0.077574
12.00740 9.48315 6.17550 -0.006374 -0.053642 -0.069485
10.55155 9.17246 8.71262 0.072078 -0.088087 -0.072904
14.06782 11.11428 5.44533 0.146135 -0.111139 -0.045353
17.53172 7.42976 6.65255 -0.039077 -0.086666 -0.150799
17.85412 7.73606 9.54463 0.089914 -0.011692 0.055475
17.99301 5.18548 4.75563 -0.073222 0.077497 0.017533
6.29061 9.94273 5.91814 -0.002819 -0.000369 0.005054
6.87541 11.53142 5.40290 0.004016 0.003875 -0.000220
7.86890 10.83922 2.48449 0.012900 -0.009408 0.005620
8.04261 7.45011 5.29667 -0.003903 0.000152 -0.002767
9.14935 7.52929 3.90789 -0.006256 0.001540 0.002057
7.39448 7.56992 3.63848 0.002472 0.000682 0.002929
3.49634 9.21508 2.80931 0.002738 0.001834 0.001178
3.82545 8.73657 4.49301 -0.000076 0.005479 -0.001291
4.96306 8.29326 3.20615 -0.004667 -0.003141 -0.000971
5.41646 11.66390 1.76392 0.012014 -0.011566 0.020723
3.32563 11.65700 4.62277 0.023937 -0.003896 -0.008750
11.48446 11.15643 4.20298 -0.080783 -0.008950 -0.021606
10.96932 11.93622 6.47247 0.004606 -0.006549 -0.008809
14.39218 8.46935 6.32685 -0.014555 0.175783 -0.118706
13.72145 9.04665 4.05029 -0.138732 -0.136899 0.152802
10.48294 7.42628 6.82063 -0.075770 -0.095652 0.030578
12.61723 7.73252 8.00858 -0.015359 -0.013888 0.014622
9.60633 9.50387 8.53825 -0.036513 0.029376 0.018742
11.03606 9.78359 9.36600 -0.017450 0.008548 0.002194
14.92117 11.32660 4.92255 -0.101359 0.128901 -0.073374
14.13249 11.54424 6.36460 -0.015415 0.205732 0.018658
19.04974 12.82954 8.23667 0.192923 0.061702 0.013583
20.25289 12.44656 6.96711 0.217954 0.144032 0.087336
18.26725 12.52985 4.46262 -0.096219 -0.093471 0.084295
16.38565 11.50921 8.40536 0.242394 0.140568 -0.084930
15.94584 10.82079 6.84356 -0.429350 0.038472 0.175524
15.89754 12.61762 7.04789 0.156551 -0.428357 0.184735
17.64702 16.55072 6.70517 0.002945 0.005809 -0.007348
17.73072 15.65451 8.23992 0.010764 -0.003401 -0.005653
16.70658 15.06182 6.91882 0.009729 -0.012198 -0.009105
19.20668 15.06581 4.24783 0.000721 0.022438 -0.043663
20.53589 16.06666 7.38023 0.023575 0.102142 0.062976
19.23752 8.37172 4.92490 0.009776 -0.040351 -0.054456
20.07086 8.06504 7.20071 0.020142 -0.054081 -0.013192
15.69324 5.80465 5.81476 -0.027449 -0.020645 0.005507
16.69979 7.30169 4.13025 -0.008260 0.020324 -0.030738
15.68311 8.35046 8.35864 0.002639 -0.007774 0.010823
16.27492 5.97204 8.42230 -0.004226 -0.024611 -0.005035
18.04324 8.70939 9.77588 -0.008668 -0.070344 -0.013899
18.66413 7.15341 9.75010 -0.053957 0.056271 -0.011992
18.73285 5.41169 4.09595 0.019891 -0.000498 -0.022842
18.28058 4.43264 5.37543 0.009695 -0.038146 0.017352
-----------------------------------------------------------------------------------
total drift: 0.062552 -0.025181 0.009807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1216181188 eV
energy without entropy= -383.1730523109 energy(sigma->0) = -383.13876285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.193
5 0.673 1.513 0.017 2.203
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.964
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.907
10 0.682 0.987 0.238 1.906
11 0.679 0.982 0.234 1.896
12 0.668 0.973 0.344 1.985
13 0.673 0.963 0.321 1.956
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.892
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.943 0.010 4.197
22 1.233 2.980 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.211
27 0.976 2.221 0.015 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.211
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 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.165
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.166
--------------------------------------------------
tot 33.12 55.80 3.04 91.97
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 726.957
User time (sec): 652.529
System time (sec): 74.428
Elapsed time (sec): 726.539
Maximum memory used (kb): 1305348.
Average memory used (kb): N/A
Minor page faults: 356232
Major page faults: 0
Voluntary context switches: 11301