iterations/neb0_image02_iter1_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 2024.09.28 22:28:39
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.468- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.140- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205092980 0.528695230 0.309849070
0.257058630 0.398531910 0.260988580
0.126860260 0.457492720 0.211098140
0.655103830 0.637109040 0.502856880
0.558511310 0.579412560 0.503949260
0.605161300 0.774196100 0.502703720
0.259034120 0.491730120 0.267998390
0.158386840 0.537220420 0.228879380
0.350477280 0.540907500 0.344064750
0.439671940 0.476476010 0.344867770
0.364837630 0.423813980 0.468499490
0.615611460 0.573267850 0.454921650
0.652735810 0.723744810 0.457988260
0.645923810 0.420651440 0.451301540
0.581030850 0.319260190 0.380909250
0.575934200 0.365163800 0.575943460
0.271658010 0.524944110 0.170259090
0.298977920 0.511997430 0.339017820
0.182890420 0.563013220 0.134575330
0.123041600 0.598388750 0.255707790
0.613345630 0.581546880 0.345275210
0.635296690 0.498508740 0.479192300
0.648415530 0.713012990 0.347537440
0.700382780 0.765101950 0.473665340
0.385223390 0.478000540 0.385700160
0.335724480 0.461647880 0.553905880
0.461643920 0.556210340 0.351053820
0.600587480 0.368454890 0.469416270
0.611127490 0.383913500 0.662871760
0.616082120 0.256563500 0.343648450
0.193474260 0.500102630 0.368356630
0.212906620 0.579534090 0.334051610
0.246075260 0.544930190 0.139517940
0.251902910 0.375598480 0.326876800
0.288784480 0.379560220 0.234190740
0.230282530 0.381435980 0.216275640
0.100337920 0.463653630 0.161049740
0.111327390 0.439727560 0.273268830
0.149267910 0.417694130 0.187471870
0.164412880 0.586125130 0.091334240
0.094664540 0.586010930 0.281816150
0.366875850 0.560896150 0.254130120
0.349346020 0.599793620 0.405155890
0.463681940 0.424046630 0.397483930
0.441771920 0.459150460 0.248048920
0.333352220 0.374644410 0.428241080
0.404304880 0.389579720 0.507817010
0.304101400 0.478107570 0.542972420
0.351748610 0.492012130 0.597938720
0.484502310 0.571124190 0.304992020
0.467460480 0.578333810 0.411016220
0.650964150 0.638648970 0.575932190
0.689164560 0.618283620 0.490396400
0.625644870 0.623909210 0.323472710
0.558692050 0.569437240 0.576096230
0.536430570 0.542466810 0.472172810
0.544090520 0.629386330 0.493132680
0.604415420 0.824635160 0.473331910
0.607226090 0.779720860 0.575634320
0.573099640 0.750028570 0.487503130
0.656467430 0.750387800 0.309584310
0.700711680 0.800152210 0.518281570
0.657469820 0.415584950 0.354570420
0.685100770 0.400265300 0.506085430
0.539261460 0.287223660 0.413800200
0.572875020 0.362108950 0.301332400
0.538745180 0.414554020 0.582101990
0.558711400 0.295762230 0.587628620
0.617713610 0.432504880 0.677835180
0.638141240 0.354804630 0.675961590
0.640701910 0.267612560 0.299401550
0.625638420 0.218784950 0.384899720
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)
0.20509298 0.52869523 0.30984907
0.25705863 0.39853191 0.26098858
0.12686026 0.45749272 0.21109814
0.65510383 0.63710904 0.50285688
0.55851131 0.57941256 0.50394926
0.60516130 0.77419610 0.50270372
0.25903412 0.49173012 0.26799839
0.15838684 0.53722042 0.22887938
0.35047728 0.54090750 0.34406475
0.43967194 0.47647601 0.34486777
0.36483763 0.42381398 0.46849949
0.61561146 0.57326785 0.45492165
0.65273581 0.72374481 0.45798826
0.64592381 0.42065144 0.45130154
0.58103085 0.31926019 0.38090925
0.57593420 0.36516380 0.57594346
0.27165801 0.52494411 0.17025909
0.29897792 0.51199743 0.33901782
0.18289042 0.56301322 0.13457533
0.12304160 0.59838875 0.25570779
0.61334563 0.58154688 0.34527521
0.63529669 0.49850874 0.47919230
0.64841553 0.71301299 0.34753744
0.70038278 0.76510195 0.47366534
0.38522339 0.47800054 0.38570016
0.33572448 0.46164788 0.55390588
0.46164392 0.55621034 0.35105382
0.60058748 0.36845489 0.46941627
0.61112749 0.38391350 0.66287176
0.61608212 0.25656350 0.34364845
0.19347426 0.50010263 0.36835663
0.21290662 0.57953409 0.33405161
0.24607526 0.54493019 0.13951794
0.25190291 0.37559848 0.32687680
0.28878448 0.37956022 0.23419074
0.23028253 0.38143598 0.21627564
0.10033792 0.46365363 0.16104974
0.11132739 0.43972756 0.27326883
0.14926791 0.41769413 0.18747187
0.16441288 0.58612513 0.09133424
0.09466454 0.58601093 0.28181615
0.36687585 0.56089615 0.25413012
0.34934602 0.59979362 0.40515589
0.46368194 0.42404663 0.39748393
0.44177192 0.45915046 0.24804892
0.33335222 0.37464441 0.42824108
0.40430488 0.38957972 0.50781701
0.30410140 0.47810757 0.54297242
0.35174861 0.49201213 0.59793872
0.48450231 0.57112419 0.30499202
0.46746048 0.57833381 0.41101622
0.65096415 0.63864897 0.57593219
0.68916456 0.61828362 0.49039640
0.62564487 0.62390921 0.32347271
0.55869205 0.56943724 0.57609623
0.53643057 0.54246681 0.47217281
0.54409052 0.62938633 0.49313268
0.60441542 0.82463516 0.47333191
0.60722609 0.77972086 0.57563432
0.57309964 0.75002857 0.48750313
0.65646743 0.75038780 0.30958431
0.70071168 0.80015221 0.51828157
0.65746982 0.41558495 0.35457042
0.68510077 0.40026530 0.50608543
0.53926146 0.28722366 0.41380020
0.57287502 0.36210895 0.30133240
0.53874518 0.41455402 0.58210199
0.55871140 0.29576223 0.58762862
0.61771361 0.43250488 0.67783518
0.63814124 0.35480463 0.67596159
0.64070191 0.26761256 0.29940155
0.62563842 0.21878495 0.38489972
position of ions in cartesian coordinates (Angst):
6.15278940 10.57390460 4.64773605
7.71175890 7.97063820 3.91482870
3.80580780 9.14985440 3.16647210
19.65311490 12.74218080 7.54285320
16.75533930 11.58825120 7.55923890
18.15483900 15.48392200 7.54055580
7.77102360 9.83460240 4.01997585
4.75160520 10.74440840 3.43319070
10.51431840 10.81815000 5.16097125
13.19015820 9.52952020 5.17301655
10.94512890 8.47627960 7.02749235
18.46834380 11.46535700 6.82382475
19.58207430 14.47489620 6.86982390
19.37771430 8.41302880 6.76952310
17.43092550 6.38520380 5.71363875
17.27802600 7.30327600 8.63915190
8.14974030 10.49888220 2.55388635
8.96933760 10.23994860 5.08526730
5.48671260 11.26026440 2.01862995
3.69124800 11.96777500 3.83561685
18.40036890 11.63093760 5.17912815
19.05890070 9.97017480 7.18788450
19.45246590 14.26025980 5.21306160
21.01148340 15.30203900 7.10498010
11.55670170 9.56001080 5.78550240
10.07173440 9.23295760 8.30858820
13.84931760 11.12420680 5.26580730
18.01762440 7.36909780 7.04124405
18.33382470 7.67827000 9.94307640
18.48246360 5.13127000 5.15472675
5.80422780 10.00205260 5.52534945
6.38719860 11.59068180 5.01077415
7.38225780 10.89860380 2.09276910
7.55708730 7.51196960 4.90315200
8.66353440 7.59120440 3.51286110
6.90847590 7.62871960 3.24413460
3.01013760 9.27307260 2.41574610
3.33982170 8.79455120 4.09903245
4.47803730 8.35388260 2.81207805
4.93238640 11.72250260 1.37001360
2.83993620 11.72021860 4.22724225
11.00627550 11.21792300 3.81195180
10.48038060 11.99587240 6.07733835
13.91045820 8.48093260 5.96225895
13.25315760 9.18300920 3.72073380
10.00056660 7.49288820 6.42361620
12.12914640 7.79159440 7.61725515
9.12304200 9.56215140 8.14458630
10.55245830 9.84024260 8.96908080
14.53506930 11.42248380 4.57488030
14.02381440 11.56667620 6.16524330
19.52892450 12.77297940 8.63898285
20.67493680 12.36567240 7.35594600
18.76934610 12.47818420 4.85209065
16.76076150 11.38874480 8.64144345
16.09291710 10.84933620 7.08259215
16.32271560 12.58772660 7.39699020
18.13246260 16.49270320 7.09997865
18.21678270 15.59441720 8.63451480
17.19298920 15.00057140 7.31254695
19.69402290 15.00775600 4.64376465
21.02135040 16.00304420 7.77422355
19.72409460 8.31169900 5.31855630
20.55302310 8.00530600 7.59128145
16.17784380 5.74447320 6.20700300
17.18625060 7.24217900 4.51998600
16.16235540 8.29108040 8.73152985
16.76134200 5.91524460 8.81442930
18.53140830 8.65009760 10.16752770
19.14423720 7.09609260 10.13942385
19.22105730 5.35225120 4.49102325
18.76915260 4.37569900 5.77349580
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 1425 (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) : 0.1447945E+04 (-0.4419233E+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 = 13992.88707067
-Hartree energ DENC = -19511.50184971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77055075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00748369
eigenvalues EBANDS = -1103.06784734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.94536023 eV
energy without entropy = 1447.93787654 energy(sigma->0) = 1447.94286567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223517E+04 (-0.1146954E+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 = 13992.88707067
-Hartree energ DENC = -19511.50184971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77055075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05683615
eigenvalues EBANDS = -2326.63429419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.42826585 eV
energy without entropy = 224.37142970 energy(sigma->0) = 224.40932046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872548E+03 (-0.5841209E+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 = 13992.88707067
-Hartree energ DENC = -19511.50184971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77055075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03481286
eigenvalues EBANDS = -2913.86709744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.82656070 eV
energy without entropy = -362.86137356 energy(sigma->0) = -362.83816499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061865E+02 (-0.7038017E+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 = 13992.88707067
-Hartree energ DENC = -19511.50184971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77055075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929332
eigenvalues EBANDS = -2984.49022342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44520622 eV
energy without entropy = -433.48449953 energy(sigma->0) = -433.45830399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584164E+01 (-0.1581564E+01)
number of electron 184.0000032 magnetization
augmentation part 8.2854192 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -19511.50184971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77055075
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03947951
eigenvalues EBANDS = -2986.07457371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02937032 eV
energy without entropy = -435.06884983 energy(sigma->0) = -435.04253015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594444E+02 (-0.1479879E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3913772 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -19940.13162632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07554502
PAW double counting = 10120.90354788 -9975.41059340
entropy T*S EENTRO = 0.04940730
eigenvalues EBANDS = -2531.69998693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08493018 eV
energy without entropy = -389.13433748 energy(sigma->0) = -389.10139928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462827E+01 (-0.1356378E+01)
number of electron 184.0000027 magnetization
augmentation part 6.1001144 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20082.89835505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28067437
PAW double counting = 15009.98684168 -14865.21397511
entropy T*S EENTRO = 0.02740915
eigenvalues EBANDS = -2392.93347410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62210280 eV
energy without entropy = -385.64951195 energy(sigma->0) = -385.63123918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477092E+01 (-0.2101882E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1954098 magnetization
Broyden mixing:
rms(total) = 0.43198E+00 rms(broyden)= 0.43190E+00
rms(prec ) = 0.45153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2683 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20156.27131931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27611446
PAW double counting = 17232.39729602 -17087.83530983
entropy T*S EENTRO = 0.04122182
eigenvalues EBANDS = -2321.88179015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14501072 eV
energy without entropy = -384.18623254 energy(sigma->0) = -384.15875132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5378584E+00 (-0.1713487E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1675340 magnetization
Broyden mixing:
rms(total) = 0.14051E+00 rms(broyden)= 0.14034E+00
rms(prec ) = 0.15929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2842 1.0964 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20238.74955563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46020714
PAW double counting = 18907.13974133 -18762.88498560
entropy T*S EENTRO = 0.02569898
eigenvalues EBANDS = -2242.72703481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60715233 eV
energy without entropy = -383.63285131 energy(sigma->0) = -383.61571866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6427527E-01 (-0.3924685E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1601125 magnetization
Broyden mixing:
rms(total) = 0.10291E+00 rms(broyden)= 0.10273E+00
rms(prec ) = 0.11971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.3093 1.1035 1.0183 0.7713 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20254.94088016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87638722
PAW double counting = 18967.23470008 -18822.94943651
entropy T*S EENTRO = 0.03007496
eigenvalues EBANDS = -2226.92249891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54287706 eV
energy without entropy = -383.57295201 energy(sigma->0) = -383.55290204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3219016E-01 (-0.1807429E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1553188 magnetization
Broyden mixing:
rms(total) = 0.93200E-01 rms(broyden)= 0.93033E-01
rms(prec ) = 0.11053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.2481 1.3442 1.1061 1.1061 0.9072 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20264.61445212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10357774
PAW double counting = 18997.64703563 -18853.33803075
entropy T*S EENTRO = 0.04108303
eigenvalues EBANDS = -2217.47867669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51068690 eV
energy without entropy = -383.55176993 energy(sigma->0) = -383.52438124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2029453E-01 (-0.2400109E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1582996 magnetization
Broyden mixing:
rms(total) = 0.87296E-01 rms(broyden)= 0.87046E-01
rms(prec ) = 0.10038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.0688 1.8970 1.0629 1.0629 0.7593 0.7593 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20279.88574097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33985676
PAW double counting = 18982.66519659 -18838.29773815
entropy T*S EENTRO = 0.04337356
eigenvalues EBANDS = -2202.48411642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49039236 eV
energy without entropy = -383.53376592 energy(sigma->0) = -383.50485022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1411200E-01 (-0.1706171E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1536283 magnetization
Broyden mixing:
rms(total) = 0.74168E-01 rms(broyden)= 0.73895E-01
rms(prec ) = 0.87059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.1135 2.1135 1.0850 1.0850 0.8036 0.8036 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20289.67574923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51945330
PAW double counting = 18974.02518258 -18829.63534384
entropy T*S EENTRO = 0.04502057
eigenvalues EBANDS = -2192.88362001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47628036 eV
energy without entropy = -383.52130093 energy(sigma->0) = -383.49128722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1399351E-01 (-0.6962018E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1525052 magnetization
Broyden mixing:
rms(total) = 0.42008E-01 rms(broyden)= 0.41839E-01
rms(prec ) = 0.52375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.5579 2.5579 1.0912 1.0912 0.9550 0.9550 0.8255 0.3989 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20300.39115870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69440006
PAW double counting = 18967.77011664 -18823.35680426
entropy T*S EENTRO = 0.04326126
eigenvalues EBANDS = -2182.35087812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46228685 eV
energy without entropy = -383.50554811 energy(sigma->0) = -383.47670727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2324536E-02 (-0.1946994E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1501181 magnetization
Broyden mixing:
rms(total) = 0.35905E-01 rms(broyden)= 0.35749E-01
rms(prec ) = 0.42983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.8888 2.6297 1.1215 1.1215 1.0678 0.9312 0.9312 0.5108 0.4354 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20318.25634466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95192621
PAW double counting = 18945.10895494 -18800.65915865
entropy T*S EENTRO = 0.04363164
eigenvalues EBANDS = -2164.77774807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45996232 eV
energy without entropy = -383.50359396 energy(sigma->0) = -383.47450620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3667159E-02 (-0.1702417E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1493534 magnetization
Broyden mixing:
rms(total) = 0.21493E-01 rms(broyden)= 0.21423E-01
rms(prec ) = 0.26841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
3.3476 2.5222 0.9858 0.9858 1.1451 1.1451 1.0155 0.6933 0.6933 0.4234
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20326.22804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04525075
PAW double counting = 18931.57546290 -18787.11771183
entropy T*S EENTRO = 0.04415886
eigenvalues EBANDS = -2156.91151738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46362947 eV
energy without entropy = -383.50778833 energy(sigma->0) = -383.47834909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7066273E-02 (-0.2615711E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1484544 magnetization
Broyden mixing:
rms(total) = 0.16159E-01 rms(broyden)= 0.16133E-01
rms(prec ) = 0.20290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
3.8965 2.4729 1.6129 1.0228 1.0228 1.1474 1.1474 0.8617 0.8617 0.5134
0.4390 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20332.93173389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10195287
PAW double counting = 18918.52762247 -18774.06375356
entropy T*S EENTRO = 0.04496475
eigenvalues EBANDS = -2150.27852465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47069575 eV
energy without entropy = -383.51566050 energy(sigma->0) = -383.48568400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1169521E-01 (-0.3475755E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1475158 magnetization
Broyden mixing:
rms(total) = 0.11100E-01 rms(broyden)= 0.11035E-01
rms(prec ) = 0.13599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
4.2413 2.4784 1.9637 1.0634 1.0634 1.1335 1.0319 0.9796 0.8299 0.8299
0.4988 0.4389 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20340.99027678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15719485
PAW double counting = 18908.46078595 -18763.99570228
entropy T*S EENTRO = 0.04698653
eigenvalues EBANDS = -2142.29015550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48239096 eV
energy without entropy = -383.52937749 energy(sigma->0) = -383.49805314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7376172E-02 (-0.2056068E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1480473 magnetization
Broyden mixing:
rms(total) = 0.86144E-02 rms(broyden)= 0.85928E-02
rms(prec ) = 0.10627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
4.2576 2.4813 1.9870 1.0643 1.0643 1.1600 1.0078 1.0078 0.8155 0.8155
0.4931 0.4390 0.4390 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20344.31110383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16301511
PAW double counting = 18905.39826735 -18760.93223870
entropy T*S EENTRO = 0.04925509
eigenvalues EBANDS = -2138.98573841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48976713 eV
energy without entropy = -383.53902222 energy(sigma->0) = -383.50618549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2387424E-02 (-0.6757000E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1479505 magnetization
Broyden mixing:
rms(total) = 0.94570E-02 rms(broyden)= 0.94500E-02
rms(prec ) = 0.11427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
4.3772 2.4867 2.0892 0.7437 0.7437 1.0398 1.0398 1.0807 1.0285 1.0285
0.8227 0.8227 0.5000 0.4388 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20344.89536679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16171066
PAW double counting = 18907.11515996 -18762.64942003
entropy T*S EENTRO = 0.05022097
eigenvalues EBANDS = -2138.40323561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49215456 eV
energy without entropy = -383.54237553 energy(sigma->0) = -383.50889488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4046764E-03 (-0.1385553E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1480520 magnetization
Broyden mixing:
rms(total) = 0.10901E-01 rms(broyden)= 0.10898E-01
rms(prec ) = 0.12956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
4.5093 2.4942 2.2523 0.9809 1.0823 1.0823 1.0330 1.0330 1.0295 0.8177
0.8177 0.7371 0.7371 0.5043 0.4388 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20345.26285718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16402570
PAW double counting = 18907.78506379 -18763.31912962
entropy T*S EENTRO = 0.05065399
eigenvalues EBANDS = -2138.03909218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49255923 eV
energy without entropy = -383.54321322 energy(sigma->0) = -383.50944389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3730724E-03 (-0.1026667E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1481540 magnetization
Broyden mixing:
rms(total) = 0.11089E-01 rms(broyden)= 0.11086E-01
rms(prec ) = 0.12723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
4.8950 3.0491 2.5729 2.4085 1.0934 1.0934 1.1953 1.0470 1.0470 0.8315
0.8315 0.7600 0.7600 0.4394 0.4394 0.5084 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20345.55335687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16617173
PAW double counting = 18904.75296217 -18760.28709490
entropy T*S EENTRO = 0.04968658
eigenvalues EBANDS = -2137.74933114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49218616 eV
energy without entropy = -383.54187274 energy(sigma->0) = -383.50874835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.6129247E-03 (-0.1458099E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1486226 magnetization
Broyden mixing:
rms(total) = 0.12553E-01 rms(broyden)= 0.12511E-01
rms(prec ) = 0.13622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
5.3789 2.6226 2.6157 2.6157 1.0863 1.0863 1.2281 1.1143 1.1143 0.9004
0.9004 0.8070 0.8070 0.7616 0.7616 0.5047 0.4388 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20346.31533469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17158771
PAW double counting = 18898.90194363 -18754.43582048
entropy T*S EENTRO = 0.04492799
eigenvalues EBANDS = -2136.98765367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49157324 eV
energy without entropy = -383.53650123 energy(sigma->0) = -383.50654923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7106656E-02 (-0.9631415E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1479867 magnetization
Broyden mixing:
rms(total) = 0.80371E-02 rms(broyden)= 0.80311E-02
rms(prec ) = 0.92582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
5.9180 3.3237 2.7962 2.4944 1.2594 1.2594 1.1956 1.0690 1.0690 0.8527
0.8527 0.9588 0.9588 0.7650 0.7650 0.6485 0.5088 0.4390 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20347.90330167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17451961
PAW double counting = 18910.72357709 -18766.25819080
entropy T*S EENTRO = 0.04714584
eigenvalues EBANDS = -2135.41120623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49867989 eV
energy without entropy = -383.54582573 energy(sigma->0) = -383.51439517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2934153E-02 (-0.3945020E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1478855 magnetization
Broyden mixing:
rms(total) = 0.60086E-02 rms(broyden)= 0.59834E-02
rms(prec ) = 0.67235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
6.4116 3.3245 3.0642 2.3965 1.5539 1.4159 1.4159 0.7910 0.7910 0.9968
0.9968 0.9669 0.9669 0.7632 0.7632 0.7493 0.7493 0.4389 0.4389 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20348.78232764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17407642
PAW double counting = 18911.13285440 -18766.66640432
entropy T*S EENTRO = 0.04352122
eigenvalues EBANDS = -2134.53211039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50161404 eV
energy without entropy = -383.54513527 energy(sigma->0) = -383.51612112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4914036E-02 (-0.1044166E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1477658 magnetization
Broyden mixing:
rms(total) = 0.40979E-02 rms(broyden)= 0.40880E-02
rms(prec ) = 0.45044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
6.5462 3.3887 3.1491 2.2809 2.0253 1.3498 1.3498 1.0350 1.0350 1.1226
1.1226 0.8055 0.8055 0.8255 0.8255 0.4389 0.4389 0.6997 0.6997 0.5079
0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.36058401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16454629
PAW double counting = 18916.13604176 -18771.66871912
entropy T*S EENTRO = 0.04318352
eigenvalues EBANDS = -2133.94977278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50652808 eV
energy without entropy = -383.54971160 energy(sigma->0) = -383.52092259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2371650E-02 (-0.1329571E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1477442 magnetization
Broyden mixing:
rms(total) = 0.30467E-02 rms(broyden)= 0.30434E-02
rms(prec ) = 0.33557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
7.3461 3.5014 3.5535 2.3929 2.3929 1.4946 1.4946 1.0537 1.0537 1.2279
0.8127 0.8127 1.0118 1.0118 0.8285 0.8285 0.4389 0.4389 0.6875 0.6875
0.6951 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.55084122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16044483
PAW double counting = 18916.57262626 -18772.10479058
entropy T*S EENTRO = 0.04245947
eigenvalues EBANDS = -2133.75757476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50889973 eV
energy without entropy = -383.55135920 energy(sigma->0) = -383.52305289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2065136E-02 (-0.2705837E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1478397 magnetization
Broyden mixing:
rms(total) = 0.30026E-02 rms(broyden)= 0.29935E-02
rms(prec ) = 0.32140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
7.4977 3.5649 3.7648 2.3717 2.3717 1.5616 1.5616 0.8101 0.8101 1.0100
1.0100 1.0764 1.0764 1.0075 1.0075 0.8268 0.8268 0.7942 0.4389 0.4389
0.5072 0.6508 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.87959935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15701665
PAW double counting = 18915.35930865 -18770.89086237
entropy T*S EENTRO = 0.04106271
eigenvalues EBANDS = -2133.42666741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51096487 eV
energy without entropy = -383.55202757 energy(sigma->0) = -383.52465243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4782048E-03 (-0.2972657E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1477976 magnetization
Broyden mixing:
rms(total) = 0.36955E-02 rms(broyden)= 0.36931E-02
rms(prec ) = 0.39563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
7.5302 3.5259 3.8049 2.3550 2.3550 1.5051 1.5051 1.0505 1.0505 0.8083
0.8083 1.0301 1.0301 1.0687 1.0687 0.8306 0.8306 0.4389 0.4389 0.7654
0.5072 0.6720 0.6720 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.96239185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15714763
PAW double counting = 18915.09118345 -18770.62293707
entropy T*S EENTRO = 0.04015357
eigenvalues EBANDS = -2133.34337507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51144307 eV
energy without entropy = -383.55159664 energy(sigma->0) = -383.52482759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9578255E-04 (-0.1020190E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1477483 magnetization
Broyden mixing:
rms(total) = 0.44861E-02 rms(broyden)= 0.44856E-02
rms(prec ) = 0.47284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
7.6390 3.5150 3.9565 2.4014 2.4014 0.7889 1.4928 1.4928 1.0333 1.0333
1.0904 1.0904 1.0992 1.0992 0.8037 0.8037 0.8246 0.8246 0.8144 0.4389
0.4389 0.6273 0.6273 0.5074 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.96271344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15754165
PAW double counting = 18915.88198787 -18771.41383132
entropy T*S EENTRO = 0.04061300
eigenvalues EBANDS = -2133.34372131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51134729 eV
energy without entropy = -383.55196028 energy(sigma->0) = -383.52488495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1610287E-03 (-0.2886044E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1477645 magnetization
Broyden mixing:
rms(total) = 0.37803E-02 rms(broyden)= 0.37800E-02
rms(prec ) = 0.40080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
7.6438 3.4173 4.0444 1.5599 2.4414 2.4414 1.5251 1.5251 1.0371 1.0371
1.1111 1.1111 1.1656 0.8060 0.8060 0.9864 0.9864 0.7969 0.7969 0.4389
0.4389 0.5072 0.6836 0.6836 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20349.98494363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15721526
PAW double counting = 18916.18259074 -18771.71436734
entropy T*S EENTRO = 0.04077541
eigenvalues EBANDS = -2133.32155502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51150832 eV
energy without entropy = -383.55228372 energy(sigma->0) = -383.52510012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2857251E-03 (-0.1166432E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1477883 magnetization
Broyden mixing:
rms(total) = 0.33526E-02 rms(broyden)= 0.33508E-02
rms(prec ) = 0.36114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
7.7085 4.0830 2.9932 2.5740 2.4833 2.4833 1.5293 1.5293 1.1737 1.1737
1.1678 1.0215 1.0215 0.8163 0.8163 0.9780 0.9780 0.8067 0.8067 0.8123
0.8123 0.4389 0.4389 0.6565 0.6565 0.5072 0.5898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20350.01281109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15710896
PAW double counting = 18916.48871331 -18772.02033278
entropy T*S EENTRO = 0.04167588
eigenvalues EBANDS = -2133.29492459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51179404 eV
energy without entropy = -383.55346993 energy(sigma->0) = -383.52568600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1478636E-03 (-0.4137327E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1478503 magnetization
Broyden mixing:
rms(total) = 0.41910E-02 rms(broyden)= 0.41836E-02
rms(prec ) = 0.44651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.7088 4.0871 3.0186 2.5357 2.4841 2.4841 1.5283 1.5283 1.1773 1.1773
1.1582 1.0192 1.0192 0.8163 0.8163 0.9804 0.9804 0.8097 0.8097 0.8126
0.8126 0.4389 0.4389 0.6562 0.6562 0.5072 0.5941 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20350.00248142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15620820
PAW double counting = 18916.21744049 -18771.74883202
entropy T*S EENTRO = 0.04356286
eigenvalues EBANDS = -2133.30661628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51194191 eV
energy without entropy = -383.55550476 energy(sigma->0) = -383.52646286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2897341E-04 (-0.1677352E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1478807 magnetization
Broyden mixing:
rms(total) = 0.48528E-02 rms(broyden)= 0.48524E-02
rms(prec ) = 0.50768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
7.7202 4.0706 2.7942 2.7942 2.4919 2.4919 1.5951 1.5951 1.1819 1.1819
1.0458 1.0458 0.8140 0.8140 1.0626 0.9373 0.9373 0.8092 0.8092 0.8295
0.8295 0.4389 0.4389 0.6425 0.6425 0.5072 0.6317 0.2419 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20350.00381190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15617856
PAW double counting = 18916.25016022 -18771.78155505
entropy T*S EENTRO = 0.04342531
eigenvalues EBANDS = -2133.30514429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51197088 eV
energy without entropy = -383.55539619 energy(sigma->0) = -383.52644598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2155667E-04 (-0.2103795E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1478817 magnetization
Broyden mixing:
rms(total) = 0.46994E-02 rms(broyden)= 0.46994E-02
rms(prec ) = 0.49376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
7.7222 4.0694 2.7888 2.7888 2.4965 2.4965 1.5928 1.5928 1.1819 1.1819
1.0410 1.0410 1.0798 0.8136 0.8136 0.9430 0.9430 0.8047 0.8047 0.8217
0.8217 0.4389 0.4389 0.6419 0.6419 0.5072 0.6271 0.3711 0.2158 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20350.00133902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15615993
PAW double counting = 18916.34846086 -18771.87985218
entropy T*S EENTRO = 0.04355329
eigenvalues EBANDS = -2133.30770847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51194932 eV
energy without entropy = -383.55550261 energy(sigma->0) = -383.52646709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1646542E-05 (-0.1032129E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1478817 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.88707067
-Hartree energ DENC = -20350.00138632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15617144
PAW double counting = 18916.35597919 -18771.88736828
entropy T*S EENTRO = 0.04355986
eigenvalues EBANDS = -2133.30767983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51194768 eV
energy without entropy = -383.55550754 energy(sigma->0) = -383.52646763
--------------------------------------------------------------------------------------------------------
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 -57.5778 2 -57.4168 3 -57.9606 4 -57.6616 5 -57.5743
6 -58.0311 7 -93.0584 8 -93.5173 9 -93.0304 10 -92.7600
11 -92.7497 12 -93.1853 13 -93.5855 14 -93.1476 15 -92.8138
16 -92.8635 17 -79.3610 18 -79.6960 19 -80.4237 20 -80.2415
21 -79.5110 22 -79.8241 23 -80.5103 24 -80.3029 25 -71.9425
26 -72.1998 27 -72.2123 28 -71.9403 29 -72.3516 30 -72.2844
31 -41.6918 32 -41.5981 33 -43.4022 34 -41.2111 35 -41.1677
36 -41.2721 37 -41.7596 38 -41.7944 39 -41.7301 40 -44.7461
41 -44.6829 42 -39.7298 43 -39.7030 44 -39.6683 45 -39.7330
46 -39.7005 47 -39.7823 48 -42.8953 49 -42.9113 50 -42.8802
51 -42.9346 52 -41.7799 53 -41.6893 54 -43.5482 55 -41.3855
56 -41.3164 57 -41.4639 58 -41.8257 59 -41.8569 60 -41.8061
61 -44.8353 62 -44.7437 63 -39.9261 64 -39.8691 65 -39.8390
66 -39.8264 67 -39.7800 68 -39.8528 69 -43.0723 70 -43.0784
71 -42.9997 72 -43.0150
E-fermi : -5.1530 XC(G=0): -1.0730 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0718 2.00000
2 -24.9998 2.00000
3 -24.5211 2.00000
4 -24.4443 2.00000
5 -24.1679 2.00000
6 -24.0507 2.00000
7 -23.6588 2.00000
8 -23.5181 2.00000
9 -20.5782 2.00000
10 -20.4740 2.00000
11 -20.3927 2.00000
12 -20.2883 2.00000
13 -19.5710 2.00000
14 -19.5019 2.00000
15 -17.3055 2.00000
16 -17.2212 2.00000
17 -16.8107 2.00000
18 -16.6918 2.00000
19 -16.4046 2.00000
20 -16.2667 2.00000
21 -13.7234 2.00000
22 -13.5829 2.00000
23 -13.3822 2.00000
24 -13.2121 2.00000
25 -12.8041 2.00000
26 -12.7761 2.00000
27 -12.5701 2.00000
28 -12.5037 2.00000
29 -12.2745 2.00000
30 -12.1145 2.00000
31 -11.7264 2.00000
32 -11.6013 2.00000
33 -11.4776 2.00000
34 -11.4028 2.00000
35 -11.3314 2.00000
36 -11.2824 2.00000
37 -10.5895 2.00000
38 -10.4940 2.00000
39 -10.2565 2.00000
40 -10.1646 2.00000
41 -10.0190 2.00000
42 -9.9159 2.00000
43 -9.8612 2.00000
44 -9.7771 2.00000
45 -9.6707 2.00000
46 -9.6393 2.00000
47 -9.5429 2.00000
48 -9.4841 2.00000
49 -9.4440 2.00000
50 -9.3725 2.00000
51 -9.2893 2.00000
52 -9.1988 2.00000
53 -9.1490 2.00000
54 -9.1058 2.00000
55 -9.0730 2.00000
56 -8.9263 2.00000
57 -8.8129 2.00000
58 -8.7074 2.00000
59 -8.6619 2.00000
60 -8.6239 2.00000
61 -8.4684 2.00000
62 -8.4277 2.00000
63 -8.2411 2.00000
64 -8.1732 2.00000
65 -8.1211 2.00000
66 -8.0602 2.00000
67 -7.9462 2.00000
68 -7.9135 2.00000
69 -7.8715 2.00000
70 -7.7844 2.00000
71 -7.5505 2.00000
72 -7.4485 2.00000
73 -7.4393 2.00000
74 -7.3403 2.00000
75 -7.2141 2.00000
76 -7.1069 2.00000
77 -7.0487 2.00000
78 -7.0318 2.00000
79 -6.8850 2.00000
80 -6.8362 2.00000
81 -6.7785 2.00000
82 -6.7198 2.00000
83 -6.7185 2.00000
84 -6.5538 2.00000
85 -6.1157 2.00000
86 -6.0581 2.00000
87 -5.9385 2.00000
88 -5.8696 2.00000
89 -5.5256 2.02427
90 -5.3640 2.05987
91 -5.3220 2.00129
92 -5.2915 1.91456
93 -0.8333 -0.00000
94 -0.7488 -0.00000
95 -0.3833 -0.00000
96 -0.3184 -0.00000
97 -0.1962 -0.00000
98 -0.1026 -0.00000
99 -0.0475 -0.00000
100 -0.0205 -0.00000
101 0.1601 -0.00000
102 0.2193 0.00000
103 0.2831 0.00000
104 0.3527 0.00000
105 0.3638 0.00000
106 0.3941 0.00000
107 0.4895 0.00000
108 0.5013 0.00000
109 0.5560 0.00000
110 0.5955 0.00000
111 0.6210 0.00000
112 0.6224 0.00000
113 0.6463 0.00000
114 0.6888 0.00000
115 0.7183 0.00000
116 0.7418 0.00000
117 0.7916 0.00000
118 0.8009 0.00000
119 0.8171 0.00000
120 0.8299 0.00000
121 0.8778 0.00000
122 0.8959 0.00000
123 0.9208 0.00000
124 0.9982 0.00000
125 1.0276 0.00000
126 1.0396 0.00000
127 1.0635 0.00000
128 1.0877 0.00000
129 1.0968 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.08877 3705.80033 5241.98509 607.13749 -453.96296 1367.90970
Hartree 7036.87574 5836.94327 7476.05021 508.16086 -380.42629 1322.05365
E(xc) -723.80236 -724.04034 -723.85747 0.27889 -0.29453 -0.09432
Local -14073.64391-11532.13616-14684.77354 -1107.15335 812.63696 -2691.88547
n-local -65.34124 -63.09499 -64.56157 -0.01518 -0.34940 -1.34331
augment 10.97067 10.22357 10.06380 -0.36539 1.47426 -0.04045
Kinetic 2745.94521 2742.46044 2721.02163 -7.80867 20.90107 3.55833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1443722 -11.0811326 -11.3091056 0.2346577 -0.0208945 0.1581498
in kB -1.9839178 -1.9726599 -2.0132436 0.0417737 -0.0037196 0.0281538
external PRESSURE = -1.9899405 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.308E+02 -.107E+03 -.938E+02 0.294E+02 0.103E+03 -.118E+01 0.138E+01 0.329E+01 0.612E-02 -.737E-03 -.515E-04
0.537E+02 0.182E+03 0.275E+02 -.534E+02 -.179E+03 -.273E+02 -.313E+00 -.301E+01 -.270E+00 0.729E-02 0.367E-02 0.978E-03
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.260E+01 -.248E+00 0.380E-02 0.232E-03 0.168E-03
-.125E+03 -.284E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.266E+01 -.198E+00 0.258E+01 -.603E-02 0.348E-02 -.396E-02
0.833E+02 -.549E+02 -.882E+02 -.804E+02 0.543E+02 0.869E+02 -.282E+01 0.580E+00 0.130E+01 -.170E-01 0.282E-02 -.135E-01
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.220E+01 0.167E+01 0.125E+01 -.515E-02 -.203E-02 -.115E-02
0.801E+02 0.549E+02 -.125E+01 -.823E+02 -.567E+02 -.317E+00 0.214E+01 0.181E+01 0.158E+01 0.957E-02 0.495E-03 0.894E-03
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.133E+00 0.287E+01 -.162E+01 0.425E-02 -.119E-03 -.589E-03
-.292E+02 -.159E+03 0.263E+02 0.309E+02 0.162E+03 -.275E+02 -.164E+01 -.242E+01 0.118E+01 0.255E-01 -.727E-02 -.367E-03
-.564E+02 0.944E+02 0.743E+02 0.580E+02 -.954E+02 -.752E+02 -.162E+01 0.965E+00 0.874E+00 0.158E-02 0.309E-01 0.397E-02
0.116E+02 0.162E+03 -.747E+02 -.118E+02 -.164E+03 0.761E+02 0.198E+00 0.215E+01 -.138E+01 0.155E-01 0.106E-01 -.244E-01
-.275E+02 -.487E+02 -.469E+02 0.258E+02 0.514E+02 0.473E+02 0.177E+01 -.277E+01 -.376E+00 -.113E-01 0.526E-02 -.596E-02
-.390E+02 -.876E+02 -.565E+02 0.369E+02 0.872E+02 0.591E+02 0.210E+01 0.418E+00 -.260E+01 -.538E-02 -.428E-03 -.174E-02
-.204E+03 0.101E+03 0.502E+02 0.206E+03 -.103E+03 -.517E+02 -.194E+01 0.221E+01 0.147E+01 -.307E-03 0.101E-01 -.197E-01
0.578E+02 0.974E+02 0.869E+02 -.596E+02 -.979E+02 -.885E+02 0.180E+01 0.374E+00 0.162E+01 -.159E-01 0.938E-02 -.749E-02
0.802E+02 0.108E+03 -.989E+02 -.818E+02 -.108E+03 0.101E+03 0.149E+01 0.209E+00 -.191E+01 -.358E-01 -.273E-02 -.328E-01
-.912E+02 -.656E+02 0.260E+03 0.127E+03 0.631E+02 -.270E+03 -.361E+02 0.249E+01 0.104E+02 0.124E-01 -.142E-02 0.427E-02
0.691E+02 -.558E+02 -.104E+03 -.760E+02 0.529E+02 0.122E+03 0.692E+01 0.286E+01 -.177E+02 0.280E-01 -.207E-02 -.153E-03
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.170E+01 0.721E-02 -.179E-02 0.962E-04
0.229E+03 -.228E+03 -.515E+02 -.213E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.546E-02 -.172E-03 0.121E-02
-.249E+02 0.249E+02 0.290E+03 0.979E+01 -.537E+02 -.309E+03 0.152E+02 0.288E+02 0.187E+02 -.192E-01 0.305E-02 -.450E-02
-.197E+03 0.456E+02 -.833E+02 0.202E+03 -.438E+02 0.981E+02 -.526E+01 -.178E+01 -.147E+02 -.992E-02 0.222E-01 -.246E-01
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.844E+02 -.255E+03 0.108E+02 0.327E+02 0.559E+01 -.891E-02 -.236E-02 -.306E-02
-.305E+03 -.170E+03 -.280E+02 0.332E+03 0.156E+03 0.468E+01 -.264E+02 0.140E+02 0.233E+02 -.602E-02 0.572E-03 -.272E-03
-.144E+02 0.490E+02 -.566E+01 0.143E+02 -.506E+02 0.603E+01 0.976E-01 0.165E+01 -.360E+00 0.317E-01 0.170E-01 -.128E-01
0.923E+02 0.407E+02 -.201E+03 -.912E+02 -.559E+02 0.204E+03 -.114E+01 0.152E+02 -.308E+01 0.104E-01 0.108E-01 -.194E-01
-.457E+01 -.121E+03 0.630E+02 -.911E+01 0.121E+03 -.677E+02 0.137E+02 -.223E+00 0.464E+01 -.337E-01 0.996E-03 -.106E-01
-.320E+02 0.125E+03 -.784E-01 0.310E+02 -.126E+03 0.434E+00 0.107E+01 0.738E+00 -.208E+00 -.170E-01 0.498E-02 -.424E-01
-.626E+02 0.772E+02 -.209E+03 0.494E+02 -.825E+02 0.215E+03 0.133E+02 0.526E+01 -.576E+01 0.175E-01 0.149E-01 -.124E-01
-.695E+02 0.181E+03 0.990E+02 0.557E+02 -.182E+03 -.105E+03 0.138E+02 0.123E+01 0.595E+01 -.909E-02 0.504E-02 -.396E-02
0.431E+02 0.277E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.136E-02 0.799E-04 -.166E-04
0.833E+01 -.737E+02 -.428E+02 -.720E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.148E-02 -.344E-03 0.632E-04
0.447E+02 -.461E+02 0.773E+02 -.508E+02 0.494E+02 -.812E+02 0.615E+01 -.333E+01 0.394E+01 0.149E-02 -.337E-03 0.407E-03
0.256E+02 0.630E+02 -.495E+02 -.264E+02 -.653E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.169E-02 0.929E-03 -.117E-03
-.372E+02 0.597E+02 0.338E+02 0.418E+02 -.616E+02 -.357E+02 -.466E+01 0.189E+01 0.197E+01 0.184E-02 0.132E-02 0.514E-03
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.137E-02 0.577E-03 0.858E-04
0.710E+02 0.144E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.142E-02 -.474E-04 0.577E-03
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.107E-02 0.364E-03 -.496E-03
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.556E-03 0.794E-03 0.261E-03
0.634E+02 -.601E+02 0.933E+02 -.680E+02 0.641E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.157E-02 -.663E-03 0.469E-03
0.112E+03 0.324E+00 -.450E+02 -.120E+03 -.220E+01 0.483E+02 0.735E+01 0.187E+01 -.337E+01 0.104E-02 0.180E-03 0.158E-03
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.351E+02 -.511E+02 -.102E+01 -.863E+00 0.286E+01 0.479E-02 -.209E-02 0.390E-02
0.696E+01 -.625E+02 -.270E+02 -.703E+01 0.650E+02 0.288E+02 0.596E-01 -.244E+01 -.189E+01 0.457E-02 -.305E-02 -.219E-02
-.153E+02 0.410E+02 -.854E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.213E+01 -.159E+01 -.447E-02 0.812E-02 -.374E-02
-.809E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.116E+00 0.727E+00 0.298E+01 -.383E-03 0.581E-02 0.705E-02
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.205E+01 0.125E+01 0.248E-02 0.263E-02 -.251E-02
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.112E-02 0.365E-02 -.495E-02
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 -.302E-02 0.251E-02 -.294E-02
-.193E+02 -.432E+02 -.783E+02 0.227E+02 0.473E+02 0.830E+02 -.338E+01 -.419E+01 -.473E+01 0.364E-02 0.406E-02 0.489E-03
-.435E+02 -.385E+02 0.679E+02 0.483E+02 0.407E+02 -.728E+02 -.478E+01 -.215E+01 0.493E+01 -.138E-01 -.590E-02 0.108E-01
-.333E+01 -.538E+02 -.596E+02 0.449E+01 0.570E+02 0.660E+02 -.116E+01 -.318E+01 -.634E+01 -.542E-02 -.856E-02 -.159E-01
-.198E+02 -.101E+02 -.857E+02 0.193E+02 0.102E+02 0.909E+02 0.551E+00 -.103E+00 -.523E+01 -.133E-02 0.128E-02 -.579E-03
-.931E+02 0.163E+02 -.781E+01 0.979E+02 -.181E+02 0.696E+01 -.489E+01 0.182E+01 0.845E+00 -.912E-03 0.961E-03 -.974E-03
-.355E+02 -.625E+02 0.742E+02 0.385E+02 0.694E+02 -.771E+02 -.297E+01 -.689E+01 0.288E+01 -.166E-02 0.174E-02 -.130E-02
0.154E+02 -.365E+01 -.806E+02 -.154E+02 0.266E+01 0.858E+02 0.247E-01 0.999E+00 -.528E+01 -.349E-02 0.190E-02 -.235E-02
0.442E+02 0.251E+02 0.645E+01 -.474E+02 -.287E+02 -.877E+01 0.326E+01 0.364E+01 0.233E+01 -.668E-02 0.993E-03 -.520E-02
0.414E+02 -.642E+02 -.983E+01 -.435E+02 0.690E+02 0.906E+01 0.213E+01 -.482E+01 0.774E+00 -.374E-02 -.812E-03 -.292E-02
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.112E-02 -.672E-03 -.108E-03
0.446E+01 -.351E+02 -.734E+02 -.423E+01 0.357E+02 0.788E+02 -.232E+00 -.558E+00 -.533E+01 -.115E-02 -.218E-03 0.174E-04
0.623E+02 -.143E+02 -.408E+00 -.671E+02 0.120E+02 -.697E+00 0.474E+01 0.232E+01 0.111E+01 -.161E-02 -.867E-03 -.572E-03
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 -.111E-02 -.444E-03 -.572E-03
-.368E+02 -.902E+02 -.710E+02 0.372E+02 0.962E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.599E-03 0.271E-03 0.294E-03
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.725E+00 0.159E+00 0.298E+01 -.118E-02 0.157E-02 -.211E-02
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.209E+02 -.244E+01 0.843E+00 -.170E+01 0.296E-02 0.127E-02 -.395E-02
0.379E+02 0.430E+02 -.425E+00 -.405E+02 -.443E+02 0.141E+01 0.262E+01 0.134E+01 -.979E+00 -.316E-02 0.124E-02 -.182E-02
0.762E+01 0.900E+00 0.518E+02 -.816E+01 0.890E+00 -.543E+02 0.539E+00 -.179E+01 0.249E+01 -.305E-02 0.244E-02 -.945E-03
0.385E+02 -.322E+01 -.269E+02 -.408E+02 0.523E+01 0.271E+02 0.232E+01 -.202E+01 -.183E+00 -.953E-02 0.373E-02 -.628E-02
0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.252E+02 0.111E+01 0.286E+01 -.381E+00 -.667E-02 -.406E-02 -.467E-02
-.277E+02 -.580E+02 -.548E+02 0.291E+02 0.649E+02 0.565E+02 -.133E+01 -.688E+01 -.167E+01 0.260E-02 0.164E-01 0.305E-02
-.752E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.569E+01 0.415E+01 -.147E+01 0.126E-01 -.784E-02 0.283E-02
-.699E+02 0.115E+02 0.647E+02 0.750E+02 -.994E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 0.338E-02 0.195E-02 -.470E-02
-.347E+02 0.829E+02 -.331E+02 0.367E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.657E-03 -.473E-02 0.267E-02
-----------------------------------------------------------------------------------------------
0.392E+02 -.587E+02 -.322E+02 -.128E-12 -.128E-12 -.114E-12 -.392E+02 0.585E+02 0.325E+02 -.350E-01 0.162E+00 -.273E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15279 10.57390 4.64774 -0.007626 0.005187 -0.000096
7.71176 7.97064 3.91483 -0.007845 0.011037 0.000558
3.80581 9.14985 3.16647 -0.005504 -0.002732 -0.002091
19.65311 12.74218 7.54285 0.000980 -0.013378 -0.010263
16.75534 11.58825 7.55924 0.004062 -0.008245 0.024523
18.15484 15.48392 7.54056 0.004326 0.009810 0.003206
7.77102 9.83460 4.01998 -0.007882 0.004769 0.013854
4.75161 10.74441 3.43319 -0.002580 -0.000230 -0.002405
10.51432 10.81815 5.16097 0.019890 0.013409 0.005393
13.19016 9.52952 5.17302 -0.015324 -0.002758 -0.011920
10.94513 8.47628 7.02749 0.011671 0.015367 0.006937
18.46834 11.46536 6.82382 -0.001356 0.002122 -0.000542
19.58207 14.47490 6.86982 0.015338 0.010480 0.015127
19.37771 8.41303 6.76952 -0.027291 -0.008413 -0.025178
17.43093 6.38520 5.71364 0.043810 -0.057939 -0.022767
17.27803 7.30328 8.63915 -0.082944 -0.030723 -0.190219
8.14974 10.49888 2.55389 -0.011713 -0.010640 -0.003418
8.96934 10.23995 5.08527 0.004242 -0.004061 -0.006529
5.48671 11.26026 2.01863 -0.007073 -0.002953 -0.004789
3.69125 11.96777 3.83562 -0.004019 -0.002121 0.008190
18.40037 11.63094 5.17913 -0.009394 -0.004654 0.008826
19.05890 9.97017 7.18788 0.014211 0.002831 0.012170
19.45247 14.26026 5.21306 -0.000065 -0.006522 -0.008466
21.01148 15.30204 7.10498 -0.016423 -0.000034 -0.005624
11.55670 9.56001 5.78550 0.007710 0.003259 -0.003442
10.07173 9.23296 8.30859 0.000056 -0.007970 0.005643
13.84932 11.12421 5.26581 -0.008353 -0.023424 -0.019328
18.01762 7.36910 7.04124 0.020346 0.033339 0.104337
18.33382 7.67827 9.94308 0.070447 0.024934 0.038674
18.48246 5.13127 5.15473 -0.026309 0.010028 0.003701
5.80423 10.00205 5.52535 0.003312 0.000642 -0.009450
6.38720 11.59068 5.01077 0.006758 -0.000032 -0.006935
7.38226 10.89860 2.09277 0.007114 0.000787 -0.004485
7.55709 7.51197 4.90315 0.000642 -0.004752 -0.008105
8.66353 7.59120 3.51286 -0.000047 -0.008259 0.004846
6.90848 7.62872 3.24413 0.002488 0.001898 0.005598
3.01014 9.27307 2.41575 -0.000715 0.005047 -0.002112
3.33982 8.79455 4.09903 -0.003527 0.001594 0.003161
4.47804 8.35388 2.81208 0.001365 -0.002282 -0.000464
4.93239 11.72250 1.37001 -0.001267 -0.002002 0.005839
2.83994 11.72022 4.22724 0.004952 -0.001855 0.000811
11.00628 11.21792 3.81195 -0.005557 -0.000256 0.014350
10.48038 11.99587 6.07734 -0.001067 -0.010050 -0.009528
13.91046 8.48093 5.96226 -0.002498 -0.000309 -0.005716
13.25316 9.18301 3.72073 0.001541 -0.001838 0.006828
10.00057 7.49289 6.42362 0.002750 0.000722 0.000353
12.12915 7.79159 7.61726 0.001291 -0.003544 -0.002607
9.12304 9.56215 8.14459 0.001905 0.000573 0.000077
10.55246 9.84024 8.96908 -0.014096 -0.004052 -0.012239
14.53507 11.42248 4.57488 -0.000588 0.000979 0.012071
14.02381 11.56668 6.16524 0.001561 0.009811 -0.006723
19.52892 12.77298 8.63898 0.003620 0.001551 0.001565
20.67494 12.36567 7.35595 -0.001319 0.011387 0.000140
18.76935 12.47818 4.85209 0.002151 0.006614 -0.005117
16.76076 11.38874 8.64144 -0.005777 0.008260 0.002774
16.09292 10.84934 7.08259 0.016657 0.001467 0.008234
16.32272 12.58773 7.39699 -0.001715 -0.001151 0.002645
18.13246 16.49270 7.09998 -0.001568 -0.001779 -0.001821
18.21678 15.59442 8.63451 -0.001739 0.001878 0.004927
17.19299 15.00057 7.31255 -0.002862 0.002963 0.000945
19.69402 15.00776 4.64376 0.002808 0.003298 -0.005082
21.02135 16.00304 7.77422 -0.000625 0.000720 -0.002233
19.72409 8.31170 5.31856 0.002842 0.001783 0.002410
20.55302 8.00531 7.59128 0.007945 0.002324 0.014243
16.17784 5.74447 6.20700 0.001376 0.011553 0.002699
17.18625 7.24218 4.51999 -0.001543 0.005520 0.000822
16.16236 8.29108 8.73153 0.004833 -0.003324 0.025867
16.76134 5.91524 8.81443 0.010310 -0.005551 0.020654
18.53141 8.65010 10.16753 -0.005125 0.004136 0.007799
19.14424 7.09609 10.13942 0.007681 -0.005572 0.013919
19.22106 5.35225 4.49102 -0.008143 0.002181 -0.000322
18.76915 4.37570 5.77350 -0.011511 0.009143 -0.014700
-----------------------------------------------------------------------------------
total drift: -0.012753 -0.020968 0.027630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5119476762 eV
energy without entropy= -383.5555075388 energy(sigma->0) = -383.52646763
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.963 2.235 0.014 3.212
27 0.963 2.234 0.014 3.211
28 0.974 2.196 0.006 3.176
29 0.963 2.240 0.014 3.216
30 0.964 2.233 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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 721.827
User time (sec): 645.368
System time (sec): 76.459
Elapsed time (sec): 724.480
Maximum memory used (kb): 1307056.
Average memory used (kb): N/A
Minor page faults: 397050
Major page faults: 0
Voluntary context switches: 13210