iterations/neb0_image04_iter74_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:58:24
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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.262 0.397 0.270- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.554 0.580 0.499- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.490 0.276- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.444 0.475 0.351- 45 1.49 44 1.52 27 1.73 25 1.75
11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.648 0.725 0.449- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.443- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.71 28 1.76
17 0.277 0.523 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.348- 9 1.65 7 1.66
19 0.188 0.562 0.143- 40 0.96 8 1.68
20 0.128 0.597 0.265- 41 0.96 8 1.67
21 0.607 0.583 0.338- 54 0.98 12 1.66
22 0.631 0.500 0.471- 12 1.65 14 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.67
24 0.695 0.767 0.464- 62 0.98 13 1.66
25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77
26 0.341 0.461 0.563- 49 1.01 48 1.02 11 1.72
27 0.465 0.555 0.356- 51 1.01 50 1.03 10 1.73
28 0.595 0.370 0.461- 14 1.73 16 1.76 15 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.71
30 0.610 0.258 0.335- 72 1.01 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.11
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.96
41 0.100 0.585 0.291- 20 0.96
42 0.372 0.560 0.262- 9 1.50
43 0.355 0.599 0.414- 9 1.49
44 0.470 0.423 0.406- 10 1.52
45 0.446 0.456 0.256- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.48
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.606- 26 1.01
50 0.490 0.570 0.312- 27 1.03
51 0.469 0.579 0.415- 27 1.01
52 0.647 0.640 0.567- 4 1.10
53 0.685 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.555 0.572 0.571- 5 1.10
56 0.533 0.542 0.469- 5 1.10
57 0.539 0.630 0.486- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.98
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.50
68 0.554 0.296 0.579- 16 1.50
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.375- 30 1.01
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)
0.210590140 0.527676580 0.318537920
0.262475900 0.397142990 0.270092720
0.132248020 0.456495880 0.219940600
0.650556650 0.638884170 0.494151240
0.554408070 0.580318670 0.498609780
0.599863550 0.775236290 0.493556190
0.264192920 0.490269000 0.276443080
0.163911270 0.536198080 0.237741010
0.355517200 0.540079450 0.352763870
0.444196720 0.474850070 0.351422550
0.370072180 0.422400740 0.477986080
0.610987600 0.574412070 0.447247650
0.647575310 0.725269780 0.448644790
0.640796860 0.421348150 0.442516270
0.575467470 0.320675320 0.372057300
0.570709160 0.366223120 0.567052470
0.277007640 0.523100700 0.178515870
0.303963840 0.511162960 0.347757090
0.188164330 0.562351370 0.143249660
0.128328540 0.596975520 0.265110570
0.607190040 0.582757400 0.337634270
0.630898980 0.499672970 0.470705120
0.643388920 0.713910540 0.338613820
0.694853070 0.766996860 0.464118560
0.390103230 0.476669500 0.394145410
0.341104330 0.460797350 0.562554900
0.465398810 0.555418320 0.355899100
0.595166960 0.369904330 0.460793250
0.605525060 0.384901240 0.653727070
0.610496110 0.257663000 0.334681250
0.198971520 0.499131610 0.377171230
0.218546890 0.578651620 0.342430100
0.251500040 0.543614880 0.148003510
0.257251380 0.374339300 0.335951410
0.294198080 0.378194300 0.243405940
0.235726970 0.380352450 0.225348680
0.105706400 0.462706380 0.169773050
0.116691710 0.438878710 0.282262300
0.154666400 0.416592060 0.196399960
0.169762680 0.585249210 0.100390520
0.100182510 0.584584660 0.290941080
0.372037020 0.560259790 0.262487120
0.354816850 0.598693060 0.414304880
0.469585250 0.423466260 0.405802830
0.446179440 0.455960140 0.255710080
0.338769680 0.373366660 0.437343600
0.409692780 0.388802510 0.516216450
0.309356980 0.476739220 0.551540320
0.357153060 0.490815080 0.606481660
0.489714570 0.570050360 0.311537760
0.469248450 0.578677460 0.415187540
0.646652640 0.640359070 0.567300170
0.684610340 0.620333850 0.481751870
0.619758180 0.624867290 0.315141440
0.555141860 0.571682020 0.570928650
0.532644700 0.541916340 0.469261530
0.538983680 0.629551900 0.486072080
0.599057670 0.825625330 0.464021470
0.601880080 0.780808190 0.566613350
0.567818430 0.750992500 0.478353760
0.651087210 0.751451350 0.300397970
0.695302680 0.801947980 0.509955180
0.652158490 0.416583610 0.346046160
0.679777870 0.400715780 0.497396210
0.533905630 0.288685430 0.404923300
0.567420870 0.363370610 0.292635030
0.533066590 0.415248140 0.573564630
0.553561470 0.296356750 0.578720200
0.612264870 0.433450220 0.668982060
0.632833330 0.356050820 0.667357870
0.635052550 0.268715270 0.289995510
0.619781130 0.219702340 0.375430250
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)
0.21059014 0.52767658 0.31853792
0.26247590 0.39714299 0.27009272
0.13224802 0.45649588 0.21994060
0.65055665 0.63888417 0.49415124
0.55440807 0.58031867 0.49860978
0.59986355 0.77523629 0.49355619
0.26419292 0.49026900 0.27644308
0.16391127 0.53619808 0.23774101
0.35551720 0.54007945 0.35276387
0.44419672 0.47485007 0.35142255
0.37007218 0.42240074 0.47798608
0.61098760 0.57441207 0.44724765
0.64757531 0.72526978 0.44864479
0.64079686 0.42134815 0.44251627
0.57546747 0.32067532 0.37205730
0.57070916 0.36622312 0.56705247
0.27700764 0.52310070 0.17851587
0.30396384 0.51116296 0.34775709
0.18816433 0.56235137 0.14324966
0.12832854 0.59697552 0.26511057
0.60719004 0.58275740 0.33763427
0.63089898 0.49967297 0.47070512
0.64338892 0.71391054 0.33861382
0.69485307 0.76699686 0.46411856
0.39010323 0.47666950 0.39414541
0.34110433 0.46079735 0.56255490
0.46539881 0.55541832 0.35589910
0.59516696 0.36990433 0.46079325
0.60552506 0.38490124 0.65372707
0.61049611 0.25766300 0.33468125
0.19897152 0.49913161 0.37717123
0.21854689 0.57865162 0.34243010
0.25150004 0.54361488 0.14800351
0.25725138 0.37433930 0.33595141
0.29419808 0.37819430 0.24340594
0.23572697 0.38035245 0.22534868
0.10570640 0.46270638 0.16977305
0.11669171 0.43887871 0.28226230
0.15466640 0.41659206 0.19639996
0.16976268 0.58524921 0.10039052
0.10018251 0.58458466 0.29094108
0.37203702 0.56025979 0.26248712
0.35481685 0.59869306 0.41430488
0.46958525 0.42346626 0.40580283
0.44617944 0.45596014 0.25571008
0.33876968 0.37336666 0.43734360
0.40969278 0.38880251 0.51621645
0.30935698 0.47673922 0.55154032
0.35715306 0.49081508 0.60648166
0.48971457 0.57005036 0.31153776
0.46924845 0.57867746 0.41518754
0.64665264 0.64035907 0.56730017
0.68461034 0.62033385 0.48175187
0.61975818 0.62486729 0.31514144
0.55514186 0.57168202 0.57092865
0.53264470 0.54191634 0.46926153
0.53898368 0.62955190 0.48607208
0.59905767 0.82562533 0.46402147
0.60188008 0.78080819 0.56661335
0.56781843 0.75099250 0.47835376
0.65108721 0.75145135 0.30039797
0.69530268 0.80194798 0.50995518
0.65215849 0.41658361 0.34604616
0.67977787 0.40071578 0.49739621
0.53390563 0.28868543 0.40492330
0.56742087 0.36337061 0.29263503
0.53306659 0.41524814 0.57356463
0.55356147 0.29635675 0.57872020
0.61226487 0.43345022 0.66898206
0.63283333 0.35605082 0.66735787
0.63505255 0.26871527 0.28999551
0.61978113 0.21970234 0.37543025
position of ions in cartesian coordinates (Angst):
6.31770420 10.55353160 4.77806880
7.87427700 7.94285980 4.05139080
3.96744060 9.12991760 3.29910900
19.51669950 12.77768340 7.41226860
16.63224210 11.60637340 7.47914670
17.99590650 15.50472580 7.40334285
7.92578760 9.80538000 4.14664620
4.91733810 10.72396160 3.56611515
10.66551600 10.80158900 5.29145805
13.32590160 9.49700140 5.27133825
11.10216540 8.44801480 7.16979120
18.32962800 11.48824140 6.70871475
19.42725930 14.50539560 6.72967185
19.22390580 8.42696300 6.63774405
17.26402410 6.41350640 5.58085950
17.12127480 7.32446240 8.50578705
8.31022920 10.46201400 2.67773805
9.11891520 10.22325920 5.21635635
5.64492990 11.24702740 2.14874490
3.84985620 11.93951040 3.97665855
18.21570120 11.65514800 5.06451405
18.92696940 9.99345940 7.06057680
19.30166760 14.27821080 5.07920730
20.84559210 15.33993720 6.96177840
11.70309690 9.53339000 5.91218115
10.23312990 9.21594700 8.43832350
13.96196430 11.10836640 5.33848650
17.85500880 7.39808660 6.91189875
18.16575180 7.69802480 9.80590605
18.31488330 5.15326000 5.02021875
5.96914560 9.98263220 5.65756845
6.55640670 11.57303240 5.13645150
7.54500120 10.87229760 2.22005265
7.71754140 7.48678600 5.03927115
8.82594240 7.56388600 3.65108910
7.07180910 7.60704900 3.38023020
3.17119200 9.25412760 2.54659575
3.50075130 8.77757420 4.23393450
4.63999200 8.33184120 2.94599940
5.09288040 11.70498420 1.50585780
3.00547530 11.69169320 4.36411620
11.16111060 11.20519580 3.93730680
10.64450550 11.97386120 6.21457320
14.08755750 8.46932520 6.08704245
13.38538320 9.11920280 3.83565120
10.16309040 7.46733320 6.56015400
12.29078340 7.77605020 7.74324675
9.28070940 9.53478440 8.27310480
10.71459180 9.81630160 9.09722490
14.69143710 11.40100720 4.67306640
14.07745350 11.57354920 6.22781310
19.39957920 12.80718140 8.50950255
20.53831020 12.40667700 7.22627805
18.59274540 12.49734580 4.72712160
16.65425580 11.43364040 8.56392975
15.97934100 10.83832680 7.03892295
16.16951040 12.59103800 7.29108120
17.97173010 16.51250660 6.96032205
18.05640240 15.61616380 8.49920025
17.03455290 15.01985000 7.17530640
19.53261630 15.02902700 4.50596955
20.85908040 16.03895960 7.64932770
19.56475470 8.33167220 5.19069240
20.39333610 8.01431560 7.46094315
16.01716890 5.77370860 6.07384950
17.02262610 7.26741220 4.38952545
15.99199770 8.30496280 8.60346945
16.60684410 5.92713500 8.68080300
18.36794610 8.66900440 10.03473090
18.98499990 7.12101640 10.01036805
19.05157650 5.37430540 4.34993265
18.59343390 4.39404680 5.63145375
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2390
Maximum index for augmentation-charges 1424 (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) : 0.1448542E+04 (-0.4419699E+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 = 14392.38014871
-Hartree energ DENC = -19911.25024657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85564371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01061404
eigenvalues EBANDS = -1102.30445303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.54165905 eV
energy without entropy = 1448.53104501 energy(sigma->0) = 1448.53812104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223903E+04 (-0.1148808E+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 = 14392.38014871
-Hartree energ DENC = -19911.25024657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85564371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05907906
eigenvalues EBANDS = -2326.25588298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.63869412 eV
energy without entropy = 224.57961506 energy(sigma->0) = 224.61900110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871972E+03 (-0.5840549E+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 = 14392.38014871
-Hartree energ DENC = -19911.25024657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85564371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02436596
eigenvalues EBANDS = -2913.41833804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.55847404 eV
energy without entropy = -362.58284000 energy(sigma->0) = -362.56659603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7072172E+02 (-0.7047244E+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 = 14392.38014871
-Hartree energ DENC = -19911.25024657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85564371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03982950
eigenvalues EBANDS = -2984.15552546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28019791 eV
energy without entropy = -433.32002741 energy(sigma->0) = -433.29347441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1592715E+01 (-0.1590061E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2821852 magnetization
Broyden mixing:
rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44176E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -19911.25024657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85564371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03999837
eigenvalues EBANDS = -2985.74840924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87291282 eV
energy without entropy = -434.91291120 energy(sigma->0) = -434.88624561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585931E+02 (-0.1476483E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3910552 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20339.54914603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12792007
PAW double counting = 10117.76246978 -9972.26662343
entropy T*S EENTRO = 0.04670144
eigenvalues EBANDS = -2531.75678227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01360613 eV
energy without entropy = -389.06030757 energy(sigma->0) = -389.02917328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449158E+01 (-0.1363845E+01)
number of electron 184.0000034 magnetization
augmentation part 6.0983503 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20482.52469463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31571677
PAW double counting = 15008.37613982 -14863.60037344
entropy T*S EENTRO = 0.02728535
eigenvalues EBANDS = -2392.78037622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56444804 eV
energy without entropy = -385.59173339 energy(sigma->0) = -385.57354315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1458979E+01 (-0.2377434E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1933683 magnetization
Broyden mixing:
rms(total) = 0.43136E+00 rms(broyden)= 0.43130E+00
rms(prec ) = 0.45047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2726 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20555.93353885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28192246
PAW double counting = 17221.98654778 -17077.41973548
entropy T*S EENTRO = 0.02687125
eigenvalues EBANDS = -2321.66939037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10546890 eV
energy without entropy = -384.13234015 energy(sigma->0) = -384.11442598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5571838E+00 (-0.1167366E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1659816 magnetization
Broyden mixing:
rms(total) = 0.12267E+00 rms(broyden)= 0.12254E+00
rms(prec ) = 0.14153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.2776 1.1430 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20639.27144140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47479739
PAW double counting = 18907.17814404 -18762.91846576
entropy T*S EENTRO = 0.02036002
eigenvalues EBANDS = -2241.65353371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54828512 eV
energy without entropy = -383.56864513 energy(sigma->0) = -383.55507179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7771897E-01 (-0.1889236E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1586382 magnetization
Broyden mixing:
rms(total) = 0.82343E-01 rms(broyden)= 0.82256E-01
rms(prec ) = 0.99043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.2923 1.2078 0.9163 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20657.18814766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91751344
PAW double counting = 18954.88319799 -18810.58813512
entropy T*S EENTRO = 0.04062880
eigenvalues EBANDS = -2224.15747790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47056615 eV
energy without entropy = -383.51119495 energy(sigma->0) = -383.48410908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2278126E-01 (-0.8460442E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1536296 magnetization
Broyden mixing:
rms(total) = 0.64632E-01 rms(broyden)= 0.64528E-01
rms(prec ) = 0.80696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.1354 1.7400 1.0700 1.0700 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20669.83209591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18826374
PAW double counting = 18980.61956868 -18836.28946125
entropy T*S EENTRO = 0.03986284
eigenvalues EBANDS = -2211.79577729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44778488 eV
energy without entropy = -383.48764772 energy(sigma->0) = -383.46107250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2174849E-01 (-0.2296980E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1536073 magnetization
Broyden mixing:
rms(total) = 0.51565E-01 rms(broyden)= 0.51430E-01
rms(prec ) = 0.65650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.0851 2.0851 1.0180 1.0180 0.9732 0.9732 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20685.15431653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42836516
PAW double counting = 18957.86696404 -18813.48323765
entropy T*S EENTRO = 0.04219343
eigenvalues EBANDS = -2196.74785915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42603639 eV
energy without entropy = -383.46822982 energy(sigma->0) = -383.44010087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1086005E-01 (-0.1720582E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1499347 magnetization
Broyden mixing:
rms(total) = 0.46619E-01 rms(broyden)= 0.46474E-01
rms(prec ) = 0.58487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.4482 2.4482 1.1451 1.1451 1.0060 0.6993 0.6993 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20698.60095731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66833119
PAW double counting = 18961.21603372 -18816.80686832
entropy T*S EENTRO = 0.04064878
eigenvalues EBANDS = -2183.55421871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41517634 eV
energy without entropy = -383.45582512 energy(sigma->0) = -383.42872593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4586871E-02 (-0.4024529E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1505450 magnetization
Broyden mixing:
rms(total) = 0.46826E-01 rms(broyden)= 0.46623E-01
rms(prec ) = 0.54738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.9359 2.5562 1.0492 1.0492 0.9366 0.9366 0.8676 0.4815 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20713.21228095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88345325
PAW double counting = 18949.17344801 -18804.73060549
entropy T*S EENTRO = 0.04264789
eigenvalues EBANDS = -2169.18910648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41058947 eV
energy without entropy = -383.45323736 energy(sigma->0) = -383.42480543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9688826E-03 (-0.1239296E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1483182 magnetization
Broyden mixing:
rms(total) = 0.24202E-01 rms(broyden)= 0.24093E-01
rms(prec ) = 0.30582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
3.3305 2.5403 1.1990 1.1990 1.0073 1.0073 0.8109 0.8109 0.3897 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20724.18043132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02638333
PAW double counting = 18929.35176642 -18784.89177397
entropy T*S EENTRO = 0.04090854
eigenvalues EBANDS = -2158.37832791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40962058 eV
energy without entropy = -383.45052912 energy(sigma->0) = -383.42325676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9724681E-02 (-0.1016588E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1467322 magnetization
Broyden mixing:
rms(total) = 0.13576E-01 rms(broyden)= 0.13489E-01
rms(prec ) = 0.17930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
3.9801 2.4469 1.7622 1.3066 0.9841 0.9841 1.0098 0.8036 0.8036 0.3848
0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20734.05478744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10450402
PAW double counting = 18905.58945851 -18761.12240970
entropy T*S EENTRO = 0.03995056
eigenvalues EBANDS = -2148.59791553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41934527 eV
energy without entropy = -383.45929583 energy(sigma->0) = -383.43266212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1144886E-01 (-0.3420500E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1466215 magnetization
Broyden mixing:
rms(total) = 0.88995E-02 rms(broyden)= 0.88940E-02
rms(prec ) = 0.11354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
4.7315 2.4870 2.2862 1.0918 1.0918 1.0950 1.0950 0.8695 0.7944 0.7944
0.3860 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20742.70999393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16449843
PAW double counting = 18897.55417699 -18753.08549541
entropy T*S EENTRO = 0.03981325
eigenvalues EBANDS = -2140.01564776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43079413 eV
energy without entropy = -383.47060737 energy(sigma->0) = -383.44406521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8579152E-02 (-0.1477125E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1471504 magnetization
Broyden mixing:
rms(total) = 0.63840E-02 rms(broyden)= 0.63809E-02
rms(prec ) = 0.78160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
5.3219 2.4936 2.4936 1.2130 1.2130 1.0728 0.9929 0.9929 0.8216 0.8216
0.7775 0.3852 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20746.95834310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17714592
PAW double counting = 18894.02941754 -18749.55968704
entropy T*S EENTRO = 0.03987781
eigenvalues EBANDS = -2135.78963872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43937328 eV
energy without entropy = -383.47925109 energy(sigma->0) = -383.45266588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6669982E-02 (-0.2865428E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1468780 magnetization
Broyden mixing:
rms(total) = 0.42080E-02 rms(broyden)= 0.42054E-02
rms(prec ) = 0.52771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
6.2214 2.9039 2.4469 1.4355 1.3617 1.3617 1.0353 1.0353 0.8001 0.8001
0.9472 0.8438 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20748.81811581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17853556
PAW double counting = 18899.58478481 -18755.11517521
entropy T*S EENTRO = 0.03984913
eigenvalues EBANDS = -2133.93777605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44604326 eV
energy without entropy = -383.48589239 energy(sigma->0) = -383.45932631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8151156E-02 (-0.5096059E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1468262 magnetization
Broyden mixing:
rms(total) = 0.21434E-02 rms(broyden)= 0.21314E-02
rms(prec ) = 0.28093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
6.7107 3.1132 2.3272 1.6491 1.3529 1.3529 1.0319 1.0319 0.9796 0.9796
0.8093 0.8093 0.7662 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20750.39046544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16998469
PAW double counting = 18906.64905400 -18762.17850814
entropy T*S EENTRO = 0.03990456
eigenvalues EBANDS = -2132.36601840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45419442 eV
energy without entropy = -383.49409898 energy(sigma->0) = -383.46749594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3099943E-02 (-0.1292066E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1467201 magnetization
Broyden mixing:
rms(total) = 0.13078E-02 rms(broyden)= 0.13072E-02
rms(prec ) = 0.18164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
7.3236 3.5170 2.3193 2.3193 1.2956 1.2956 1.0578 1.0578 1.1252 1.1252
0.7927 0.7927 0.8144 0.8144 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20750.79575197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16517299
PAW double counting = 18907.14408867 -18762.67318816
entropy T*S EENTRO = 0.03983378
eigenvalues EBANDS = -2131.95930398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45729436 eV
energy without entropy = -383.49712814 energy(sigma->0) = -383.47057229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3117560E-02 (-0.1705624E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1466226 magnetization
Broyden mixing:
rms(total) = 0.12144E-02 rms(broyden)= 0.12123E-02
rms(prec ) = 0.14655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
7.6035 3.9560 2.3724 2.3724 1.4710 1.4710 1.0650 1.0650 1.0116 1.0116
0.9816 0.9816 0.7949 0.7949 0.8089 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.12120783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15997650
PAW double counting = 18908.53977327 -18764.06880244
entropy T*S EENTRO = 0.03982735
eigenvalues EBANDS = -2131.63183308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46041192 eV
energy without entropy = -383.50023928 energy(sigma->0) = -383.47368771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1068255E-02 (-0.4282925E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1465852 magnetization
Broyden mixing:
rms(total) = 0.89367E-03 rms(broyden)= 0.89241E-03
rms(prec ) = 0.10578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
8.0813 4.6885 2.5405 2.5405 1.6308 1.6308 1.0986 1.0986 1.0691 1.0691
1.1028 0.7980 0.7980 0.9124 0.9124 0.8044 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.21815613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15849399
PAW double counting = 18908.76172379 -18764.29083370
entropy T*S EENTRO = 0.03978960
eigenvalues EBANDS = -2131.53435204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46148018 eV
energy without entropy = -383.50126978 energy(sigma->0) = -383.47474338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8132746E-03 (-0.4175227E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1466846 magnetization
Broyden mixing:
rms(total) = 0.59894E-03 rms(broyden)= 0.59608E-03
rms(prec ) = 0.69855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
8.2123 4.9466 2.6302 2.5709 1.5243 1.5243 1.1693 1.1693 1.2089 1.0244
1.0244 1.0344 1.0344 0.7968 0.7968 0.8259 0.8259 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.25386962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15645990
PAW double counting = 18907.98713087 -18763.51607878
entropy T*S EENTRO = 0.03980747
eigenvalues EBANDS = -2131.49759760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46229345 eV
energy without entropy = -383.50210092 energy(sigma->0) = -383.47556261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1878671E-03 (-0.4291030E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1466394 magnetization
Broyden mixing:
rms(total) = 0.33285E-03 rms(broyden)= 0.33218E-03
rms(prec ) = 0.40506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.3352 5.1384 2.6693 2.6693 1.7865 1.7865 1.2584 1.2584 1.2225 1.2225
1.0769 1.0769 0.3854 0.3854 0.7984 0.7984 0.9553 0.9014 0.9014 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.29393400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15731045
PAW double counting = 18908.00496326 -18763.53406756
entropy T*S EENTRO = 0.03978563
eigenvalues EBANDS = -2131.45839340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46248132 eV
energy without entropy = -383.50226695 energy(sigma->0) = -383.47574319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1981621E-03 (-0.8860410E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1465645 magnetization
Broyden mixing:
rms(total) = 0.31711E-03 rms(broyden)= 0.31669E-03
rms(prec ) = 0.35620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
8.4972 5.5536 2.9499 2.5458 1.8566 1.8566 1.1621 1.1621 0.3854 0.3854
1.0429 1.0429 1.2503 1.2503 0.7982 0.7982 0.9982 0.9982 0.8759 0.8759
0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.31942532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15745187
PAW double counting = 18907.78353475 -18763.31278900
entropy T*S EENTRO = 0.03978454
eigenvalues EBANDS = -2131.43309063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46267948 eV
energy without entropy = -383.50246402 energy(sigma->0) = -383.47594099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5978581E-04 (-0.2093358E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1465654 magnetization
Broyden mixing:
rms(total) = 0.24283E-03 rms(broyden)= 0.24257E-03
rms(prec ) = 0.27353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
8.5362 5.7029 3.1366 2.3352 2.3352 1.3574 1.3574 1.6203 1.6203 1.0880
1.0880 1.1462 1.1462 0.3854 0.3854 0.7974 0.7974 0.8981 0.8981 0.9657
0.8912 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.32322837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15715962
PAW double counting = 18907.62986130 -18763.15906446
entropy T*S EENTRO = 0.03977766
eigenvalues EBANDS = -2131.42909933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46273927 eV
energy without entropy = -383.50251692 energy(sigma->0) = -383.47599849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5547097E-04 (-0.3762518E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1466362 magnetization
Broyden mixing:
rms(total) = 0.17638E-03 rms(broyden)= 0.17618E-03
rms(prec ) = 0.19483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
8.6369 6.1202 3.7485 2.5657 2.3715 1.6960 1.2011 1.2011 1.4124 1.4124
1.1394 1.1394 0.3854 0.3854 1.0527 1.0527 0.7975 0.7975 0.9871 0.9871
0.8551 0.8551 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.32597519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15690220
PAW double counting = 18907.46581245 -18762.99492155
entropy T*S EENTRO = 0.03977901
eigenvalues EBANDS = -2131.42624596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46279474 eV
energy without entropy = -383.50257375 energy(sigma->0) = -383.47605441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2908530E-04 (-0.1362575E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1466258 magnetization
Broyden mixing:
rms(total) = 0.10126E-03 rms(broyden)= 0.10117E-03
rms(prec ) = 0.11300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.6400 6.3701 3.9770 2.5321 2.5321 1.6732 1.6732 1.1725 1.1725 1.3980
1.1392 1.1392 0.3854 0.3854 1.0901 1.0901 0.7979 0.7979 1.0094 1.0094
0.8925 0.8925 0.8218 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.33760781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15712310
PAW double counting = 18907.47424395 -18763.00341539
entropy T*S EENTRO = 0.03977821
eigenvalues EBANDS = -2131.41480019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46282382 eV
energy without entropy = -383.50260203 energy(sigma->0) = -383.47608322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1209014E-04 (-0.7484351E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1466050 magnetization
Broyden mixing:
rms(total) = 0.53909E-04 rms(broyden)= 0.53815E-04
rms(prec ) = 0.64645E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
8.7268 6.6280 4.2868 2.5931 2.5931 1.8573 1.8573 1.1561 1.1561 1.1509
1.1509 0.3854 0.3854 1.1675 1.1675 1.0236 1.0236 1.0956 1.0956 0.7977
0.7977 0.8842 0.8842 0.8237 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.34088512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15715051
PAW double counting = 18907.50162775 -18763.03080645
entropy T*S EENTRO = 0.03977685
eigenvalues EBANDS = -2131.41155376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46283591 eV
energy without entropy = -383.50261276 energy(sigma->0) = -383.47609486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1040630E-04 (-0.3374020E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1466071 magnetization
Broyden mixing:
rms(total) = 0.44210E-04 rms(broyden)= 0.44169E-04
rms(prec ) = 0.51249E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
8.8376 6.9264 4.6190 2.8716 2.3691 1.9735 1.9735 1.1334 1.1334 1.3733
1.3733 1.2556 1.2556 1.0638 1.0638 0.3854 0.3854 1.0275 1.0275 0.7977
0.7977 0.8661 0.8661 0.9044 0.8228 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.34467175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15712251
PAW double counting = 18907.53466398 -18763.06382090
entropy T*S EENTRO = 0.03977639
eigenvalues EBANDS = -2131.40777085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46284632 eV
energy without entropy = -383.50262271 energy(sigma->0) = -383.47610512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7039172E-05 (-0.2163316E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1466071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.38014871
-Hartree energ DENC = -20751.34679846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15710530
PAW double counting = 18907.55729524 -18763.08643700
entropy T*S EENTRO = 0.03977468
eigenvalues EBANDS = -2131.40564743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46285336 eV
energy without entropy = -383.50262804 energy(sigma->0) = -383.47611158
--------------------------------------------------------------------------------------------------------
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 -57.5868 2 -57.4181 3 -57.9588 4 -57.6355 5 -57.5398
6 -58.0179 7 -93.0478 8 -93.5159 9 -93.0146 10 -92.7694
11 -92.7144 12 -93.1792 13 -93.5542 14 -93.1481 15 -92.8058
16 -92.8504 17 -79.3626 18 -79.6520 19 -80.4232 20 -80.2233
21 -79.5267 22 -79.8017 23 -80.5272 24 -80.3014 25 -71.8948
26 -72.1531 27 -72.2097 28 -71.9389 29 -72.4180 30 -72.2202
31 -41.6972 32 -41.5942 33 -43.3941 34 -41.2263 35 -41.1821
36 -41.2945 37 -41.7370 38 -41.7793 39 -41.7098 40 -44.8325
41 -44.7639 42 -39.6789 43 -39.7072 44 -39.5746 45 -39.7948
46 -39.6932 47 -39.8168 48 -42.8685 49 -42.9360 50 -42.7518
51 -43.0034 52 -41.7539 53 -41.6759 54 -43.5418 55 -41.3811
56 -41.2884 57 -41.4342 58 -41.8136 59 -41.8333 60 -41.7868
61 -44.8207 62 -44.6144 63 -39.9639 64 -39.8835 65 -39.8543
66 -39.8521 67 -39.7183 68 -39.7934 69 -43.1096 70 -43.0703
71 -42.9194 72 -43.0072
E-fermi : -5.1075 XC(G=0): -1.0318 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0759 2.00000
2 -25.0214 2.00000
3 -24.4890 2.00000
4 -24.4697 2.00000
5 -24.1498 2.00000
6 -24.0251 2.00000
7 -23.6401 2.00000
8 -23.4904 2.00000
9 -20.6168 2.00000
10 -20.4494 2.00000
11 -20.3481 2.00000
12 -20.2714 2.00000
13 -19.5743 2.00000
14 -19.4339 2.00000
15 -17.2832 2.00000
16 -17.2168 2.00000
17 -16.7921 2.00000
18 -16.6923 2.00000
19 -16.3843 2.00000
20 -16.2801 2.00000
21 -13.7081 2.00000
22 -13.5967 2.00000
23 -13.3750 2.00000
24 -13.1816 2.00000
25 -12.8076 2.00000
26 -12.7514 2.00000
27 -12.5608 2.00000
28 -12.5212 2.00000
29 -12.2690 2.00000
30 -12.0935 2.00000
31 -11.7264 2.00000
32 -11.5884 2.00000
33 -11.4721 2.00000
34 -11.3705 2.00000
35 -11.3414 2.00000
36 -11.2611 2.00000
37 -10.5978 2.00000
38 -10.4705 2.00000
39 -10.2411 2.00000
40 -10.1561 2.00000
41 -10.0067 2.00000
42 -9.9117 2.00000
43 -9.8546 2.00000
44 -9.7667 2.00000
45 -9.6614 2.00000
46 -9.6230 2.00000
47 -9.5373 2.00000
48 -9.4690 2.00000
49 -9.4200 2.00000
50 -9.3552 2.00000
51 -9.2810 2.00000
52 -9.2034 2.00000
53 -9.1422 2.00000
54 -9.0879 2.00000
55 -9.0650 2.00000
56 -8.9113 2.00000
57 -8.8118 2.00000
58 -8.6907 2.00000
59 -8.6570 2.00000
60 -8.6036 2.00000
61 -8.4649 2.00000
62 -8.4082 2.00000
63 -8.2297 2.00000
64 -8.1502 2.00000
65 -8.1133 2.00000
66 -8.0555 2.00000
67 -7.9289 2.00000
68 -7.9012 2.00000
69 -7.8711 2.00000
70 -7.7733 2.00000
71 -7.5463 2.00000
72 -7.4519 2.00000
73 -7.4381 2.00000
74 -7.3365 2.00000
75 -7.2050 2.00000
76 -7.1169 2.00000
77 -7.0631 2.00000
78 -7.0335 2.00000
79 -6.8831 2.00000
80 -6.8082 2.00000
81 -6.7825 2.00000
82 -6.7088 2.00000
83 -6.7047 2.00000
84 -6.5366 2.00000
85 -6.1048 2.00000
86 -6.0510 2.00000
87 -5.9264 2.00000
88 -5.8301 2.00000
89 -5.5613 2.00610
90 -5.3303 2.06655
91 -5.2845 2.01750
92 -5.2447 1.90984
93 -0.8508 -0.00000
94 -0.7413 -0.00000
95 -0.4041 -0.00000
96 -0.3031 -0.00000
97 -0.1934 -0.00000
98 -0.1263 -0.00000
99 -0.0312 -0.00000
100 -0.0101 -0.00000
101 0.1605 -0.00000
102 0.2438 0.00000
103 0.2844 0.00000
104 0.3496 0.00000
105 0.3886 0.00000
106 0.4020 0.00000
107 0.5156 0.00000
108 0.5272 0.00000
109 0.5589 0.00000
110 0.6227 0.00000
111 0.6498 0.00000
112 0.6650 0.00000
113 0.6826 0.00000
114 0.7065 0.00000
115 0.7573 0.00000
116 0.7810 0.00000
117 0.8119 0.00000
118 0.8203 0.00000
119 0.8399 0.00000
120 0.8579 0.00000
121 0.9088 0.00000
122 0.9210 0.00000
123 0.9383 0.00000
124 1.0511 0.00000
125 1.0700 0.00000
126 1.0774 0.00000
127 1.0973 0.00000
128 1.1196 0.00000
129 1.1623 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.099 0.196 -0.036 0.015 0.030 -0.006
-3.072 1.329 -0.075 -0.155 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.589 -0.001 -0.006 0.137 -0.003 0.005
0.196 -0.155 -0.001 1.585 0.001 -0.003 0.131 -0.002
-0.036 0.036 -0.006 0.001 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4971.81262 3983.99920 5436.55567 640.99471 -454.70966 1337.72621
Hartree 6954.41157 6121.55900 7675.37615 543.75794 -384.86957 1290.73123
E(xc) -723.76404 -724.00968 -723.86457 0.26723 -0.30647 -0.08052
Local -13917.19554-12095.77641-15078.76508 -1177.08565 818.38169 -2630.72944
n-local -65.28097 -63.49898 -64.03616 -0.15309 0.10420 -1.52032
augment 10.94114 10.26908 10.01985 -0.34625 1.44132 -0.02276
Kinetic 2745.68309 2742.36768 2721.05657 -7.00267 20.24664 4.76720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6293723 -12.3273720 -10.8948237 0.4322162 0.2881427 0.8716001
in kB -1.8922377 -2.1945151 -1.9394933 0.0769430 0.0512951 0.1551620
external PRESSURE = -2.0087487 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
-----------------------------------------------------------------------------------------------
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0.566E+02 0.183E+03 0.272E+02 -.562E+02 -.180E+03 -.269E+02 -.365E+00 -.290E+01 -.304E+00 0.320E-04 -.112E-04 0.221E-04
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0.721E+02 -.603E+02 -.961E+02 -.693E+02 0.597E+02 0.947E+02 -.287E+01 0.580E+00 0.136E+01 0.102E-04 -.139E-04 0.916E-05
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0.864E+02 -.184E+02 -.262E+02 -.931E+02 0.206E+02 0.251E+02 0.676E+01 -.216E+01 0.113E+01 0.253E-04 -.360E-05 -.107E-05
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0.124E+02 -.567E+01 -.825E+02 -.123E+02 0.483E+01 0.878E+02 -.506E-01 0.881E+00 -.532E+01 0.850E-06 0.343E-06 0.151E-05
0.401E+02 0.257E+02 0.167E+01 -.433E+02 -.295E+02 -.384E+01 0.323E+01 0.381E+01 0.216E+01 0.640E-05 0.185E-05 0.385E-05
0.405E+02 -.653E+02 -.101E+02 -.426E+02 0.699E+02 0.925E+01 0.225E+01 -.469E+01 0.890E+00 0.406E-05 -.933E-05 0.556E-05
0.111E+02 -.820E+02 0.141E+02 -.113E+02 0.870E+02 -.162E+02 0.175E+00 -.492E+01 0.214E+01 -.118E-06 -.765E-05 0.250E-05
0.416E+01 -.356E+02 -.734E+02 -.394E+01 0.361E+02 0.787E+02 -.220E+00 -.557E+00 -.530E+01 0.946E-06 -.139E-04 0.429E-04
0.619E+02 -.149E+02 -.288E+00 -.666E+02 0.126E+02 -.814E+00 0.473E+01 0.233E+01 0.111E+01 -.155E-04 -.276E-04 0.351E-05
-.347E+02 -.888E+02 0.870E+02 0.367E+02 0.949E+02 -.920E+02 -.195E+01 -.623E+01 0.503E+01 0.161E-05 -.236E-04 -.182E-04
-.374E+02 -.886E+02 -.711E+02 0.378E+02 0.940E+02 0.762E+02 -.354E+00 -.572E+01 -.553E+01 -.103E-04 0.411E-05 0.393E-04
-.468E+02 0.150E+02 0.515E+02 0.476E+02 -.152E+02 -.546E+02 -.723E+00 0.147E+00 0.302E+01 0.102E-04 0.893E-05 0.242E-06
-.716E+02 0.260E+02 -.192E+02 0.740E+02 -.269E+02 0.210E+02 -.244E+01 0.854E+00 -.172E+01 0.485E-05 -.126E-05 0.396E-05
0.370E+02 0.444E+02 -.245E-01 -.397E+02 -.458E+02 0.106E+01 0.265E+01 0.136E+01 -.993E+00 -.112E-04 0.813E-05 0.125E-04
0.642E+01 0.161E+01 0.527E+02 -.697E+01 0.243E+00 -.553E+02 0.537E+00 -.179E+01 0.252E+01 -.547E-06 0.148E-04 0.440E-05
0.364E+02 -.209E+01 -.283E+02 -.387E+02 0.400E+01 0.285E+02 0.232E+01 -.197E+01 -.189E+00 0.767E-05 0.140E-05 -.318E-05
0.179E+02 0.575E+02 -.251E+02 -.189E+02 -.602E+02 0.254E+02 0.108E+01 0.282E+01 -.373E+00 0.764E-05 0.447E-05 -.733E-05
-.290E+02 -.576E+02 -.556E+02 0.303E+02 0.644E+02 0.573E+02 -.137E+01 -.685E+01 -.170E+01 0.549E-05 0.840E-05 -.463E-05
-.760E+02 0.566E+02 -.453E+02 0.814E+02 -.605E+02 0.467E+02 -.562E+01 0.401E+01 -.150E+01 0.124E-04 -.130E-05 -.101E-04
-.700E+02 0.118E+02 0.650E+02 0.750E+02 -.103E+02 -.697E+02 -.506E+01 -.151E+01 0.476E+01 0.249E-04 0.320E-04 -.457E-05
-.348E+02 0.839E+02 -.328E+02 0.368E+02 -.895E+02 0.372E+02 -.192E+01 0.549E+01 -.433E+01 0.711E-05 0.677E-05 0.332E-04
-----------------------------------------------------------------------------------------------
0.385E+02 -.585E+02 -.322E+02 0.192E-12 0.341E-12 -.171E-12 -.385E+02 0.585E+02 0.321E+02 0.257E-03 -.770E-03 0.731E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31770 10.55353 4.77807 -0.061371 0.031834 0.016819
7.87428 7.94286 4.05139 -0.007691 0.053712 0.001232
3.96744 9.12992 3.29911 0.011875 -0.014241 -0.015162
19.51670 12.77768 7.41227 -0.082395 -0.105809 -0.018379
16.63224 11.60637 7.47915 -0.039632 0.029742 -0.016096
17.99591 15.50473 7.40334 -0.028428 0.025000 0.027666
7.92579 9.80538 4.14665 0.164854 0.080792 0.090765
4.91734 10.72396 3.56612 -0.100781 0.013501 -0.053726
10.66552 10.80159 5.29146 0.049491 -0.101928 -0.062944
13.32590 9.49700 5.27134 0.124826 -0.025676 0.353537
11.10217 8.44801 7.16979 -0.002040 0.204527 -0.282524
18.32963 11.48824 6.70871 -0.009872 0.062336 0.049076
19.42726 14.50540 6.72967 -0.067732 -0.102407 0.157513
19.22391 8.42696 6.63774 -0.072781 0.188657 0.082518
17.26402 6.41351 5.58086 0.236189 -0.176988 0.002108
17.12127 7.32446 8.50579 -0.477188 -0.154750 -0.293861
8.31023 10.46201 2.67774 -0.093778 -0.008371 -0.023035
9.11892 10.22326 5.21636 0.029343 0.028604 -0.032463
5.64493 11.24703 2.14874 0.202684 -0.190246 0.290391
3.84986 11.93951 3.97666 0.373596 0.087626 -0.157920
18.21570 11.65515 5.06451 0.046561 0.087748 0.000973
18.92697 9.99346 7.06058 0.045897 -0.101378 -0.019580
19.30167 14.27821 5.07921 0.024717 0.088101 -0.187386
20.84559 15.33994 6.96178 0.147042 0.495613 0.391711
11.70310 9.53339 5.91218 0.051233 -0.023955 -0.006039
10.23313 9.21595 8.43832 -0.142088 -0.128425 -0.057787
13.96196 11.10837 5.33849 0.178543 -0.143541 -0.645676
17.85501 7.39809 6.91190 0.037685 -0.004317 -0.035629
18.16575 7.69802 9.80591 0.523392 0.024801 0.334293
18.31488 5.15326 5.02022 -0.079661 0.285965 -0.155572
5.96915 9.98263 5.65757 0.011398 0.031013 -0.033117
6.55641 11.57303 5.13645 0.003153 -0.068783 -0.018573
7.54500 10.87230 2.22005 0.046138 -0.018029 0.007139
7.71754 7.48679 5.03927 -0.008522 -0.016742 0.019166
8.82594 7.56389 3.65109 0.013813 -0.011885 -0.006871
7.07181 7.60705 3.38023 -0.041726 -0.056037 -0.034396
3.17119 9.25413 2.54660 0.042154 -0.001379 0.039647
3.50075 8.77757 4.23393 0.012239 0.010623 -0.033546
4.63999 8.33184 2.94600 -0.035223 0.018014 0.011649
5.09288 11.70498 1.50586 -0.208624 0.170151 -0.231369
3.00548 11.69169 4.36412 -0.334527 -0.107991 0.154846
11.16111 11.20520 3.93731 -0.059503 -0.030788 0.120039
10.64451 11.97386 6.21457 -0.022858 0.001119 -0.013996
14.08756 8.46933 6.08704 -0.166261 0.178379 -0.177429
13.38538 9.11920 3.83565 0.005106 -0.033442 -0.125437
10.16309 7.46733 6.56015 -0.035033 -0.048768 0.008855
12.29078 7.77605 7.74325 0.106343 -0.073336 0.071570
9.28071 9.53478 8.27310 0.044135 0.016663 0.035379
10.71459 9.81630 9.09722 0.035878 0.127326 0.121133
14.69144 11.40101 4.67307 -0.335819 -0.143811 0.317062
14.07745 11.57355 6.22781 0.040684 0.152421 0.243401
19.39958 12.80718 8.50950 -0.020612 0.018815 -0.010206
20.53831 12.40668 7.22628 0.063711 -0.000401 -0.038527
18.59275 12.49735 4.72712 -0.036204 -0.079178 0.032457
16.65426 11.43364 8.56393 0.032287 0.041496 0.067479
15.97934 10.83833 7.03892 0.023319 -0.007880 -0.008586
16.16951 12.59104 7.29108 0.059641 -0.072276 0.041003
17.97173 16.51251 6.96032 -0.009682 0.007554 0.012671
18.05640 15.61616 8.49920 0.005783 -0.001751 -0.059886
17.03455 15.01985 7.17531 0.002838 0.003037 0.003450
19.53262 15.02903 4.50597 -0.027104 -0.085242 0.047010
20.85908 16.03896 7.64933 -0.016418 -0.394017 -0.390577
19.56475 8.33167 5.19069 0.025640 -0.016097 -0.078198
20.39334 8.01432 7.46094 0.044390 -0.023365 0.025549
16.01717 5.77371 6.07385 -0.081270 -0.014671 0.038304
17.02263 7.26741 4.38953 -0.012536 0.056646 -0.046529
15.99200 8.30496 8.60347 0.083085 -0.058302 0.020047
16.60684 5.92714 8.68080 0.057827 0.104886 0.004882
18.36795 8.66900 10.03473 -0.056686 0.000563 -0.003868
18.98500 7.12102 10.01037 -0.192204 0.071655 -0.048108
19.05158 5.37431 4.34993 -0.090625 -0.039794 0.099473
18.59343 4.39405 5.63145 0.049387 -0.112920 0.082186
-----------------------------------------------------------------------------------
total drift: 0.011390 -0.064171 -0.010493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4628533578 eV
energy without entropy= -383.5026280369 energy(sigma->0) = -383.47611158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.507 0.017 2.196
3 0.671 1.502 0.017 2.190
4 0.671 1.493 0.013 2.177
5 0.673 1.505 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.668 0.960 0.333 1.960
8 0.672 0.957 0.317 1.946
9 0.677 0.957 0.264 1.897
10 0.678 0.978 0.235 1.890
11 0.680 0.983 0.235 1.899
12 0.665 0.959 0.334 1.958
13 0.673 0.964 0.323 1.960
14 0.674 0.966 0.273 1.914
15 0.679 0.980 0.234 1.893
16 0.680 0.983 0.240 1.902
17 1.244 2.948 0.010 4.202
18 1.236 2.969 0.005 4.210
19 1.241 2.957 0.010 4.208
20 1.244 2.949 0.011 4.204
21 1.244 2.947 0.010 4.201
22 1.234 2.975 0.004 4.214
23 1.242 2.953 0.010 4.205
24 1.245 2.940 0.010 4.195
25 0.973 2.190 0.006 3.169
26 0.962 2.241 0.014 3.218
27 0.964 2.231 0.014 3.208
28 0.974 2.197 0.006 3.177
29 0.964 2.238 0.014 3.215
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.157 0.006 0.000 0.164
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.157 0.004 0.000 0.161
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.151 0.005 0.000 0.157
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 0.153
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 673.860
User time (sec): 606.832
System time (sec): 67.028
Elapsed time (sec): 675.225
Maximum memory used (kb): 1306868.
Average memory used (kb): N/A
Minor page faults: 379757
Major page faults: 0
Voluntary context switches: 12021