iterations/neb0_image03_iter24_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:12:41
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.49
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.01
70 0.636 0.355 0.672- 29 1.01
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207704670 0.528231560 0.314033670
0.259631280 0.398049490 0.265255230
0.129445340 0.457020260 0.215284530
0.652556270 0.637637160 0.498618900
0.556109500 0.579914140 0.500232940
0.602578100 0.774708760 0.498495110
0.261626100 0.491223410 0.272249440
0.161021490 0.536705460 0.233037160
0.353109400 0.540461780 0.348367280
0.442163550 0.475892720 0.348844090
0.367439920 0.423345590 0.472736030
0.613098570 0.573824900 0.450790730
0.650170800 0.724273180 0.453751240
0.643329350 0.421153360 0.447122920
0.578442470 0.319682490 0.376667450
0.573218620 0.365558390 0.571485010
0.274169320 0.524197920 0.174339540
0.301615300 0.511502160 0.343086750
0.185522490 0.562547020 0.138759120
0.125697410 0.597848170 0.260073810
0.610584930 0.582099490 0.341139880
0.632828280 0.499064870 0.475027190
0.645999070 0.713436540 0.343264100
0.697775170 0.765650360 0.469455540
0.387816520 0.477531650 0.389992220
0.338295690 0.461101950 0.558132000
0.463969920 0.555711100 0.354752310
0.598017930 0.368993660 0.465391730
0.608624220 0.384434900 0.658706530
0.613378020 0.257062650 0.339320900
0.196083740 0.499629230 0.372502160
0.215554870 0.579079020 0.338155760
0.248694260 0.544473980 0.143624570
0.254476970 0.375026960 0.331069860
0.291352740 0.379014030 0.238490650
0.232864370 0.380983040 0.220532960
0.102935910 0.463243850 0.165230260
0.113900420 0.439302500 0.277477570
0.151843390 0.417193920 0.191688080
0.166996270 0.585657420 0.095610230
0.097292680 0.585476890 0.286058220
0.369491580 0.560473120 0.258509360
0.351947420 0.599328710 0.409420360
0.466270200 0.423606620 0.401553650
0.444336190 0.458503940 0.252093070
0.335982530 0.374180480 0.432421080
0.406922600 0.389066400 0.511965510
0.306690420 0.477610520 0.547150200
0.354288660 0.491563680 0.602095850
0.487096010 0.570543630 0.309186590
0.469733810 0.577884760 0.414696380
0.648391940 0.639131330 0.571693780
0.686620140 0.618903020 0.486157570
0.623018970 0.624361030 0.319223060
0.556151260 0.570068060 0.572365120
0.534243730 0.542775360 0.468366820
0.541553690 0.629794920 0.489069800
0.601802930 0.825127380 0.469086620
0.604615980 0.780243390 0.571439310
0.570500260 0.750564170 0.483325370
0.653887230 0.750888820 0.305280600
0.698102350 0.800679630 0.514064720
0.654849930 0.416102220 0.350421440
0.682526660 0.400787260 0.501964960
0.536646140 0.287791990 0.409601370
0.570253080 0.362603620 0.297185760
0.536090390 0.414979040 0.578072950
0.556153600 0.296142770 0.583489230
0.615071530 0.432961460 0.673585120
0.635520280 0.355352960 0.671822610
0.638029060 0.268121240 0.295083110
0.622954010 0.219215480 0.380563090
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)
0.20770467 0.52823156 0.31403367
0.25963128 0.39804949 0.26525523
0.12944534 0.45702026 0.21528453
0.65255627 0.63763716 0.49861890
0.55610950 0.57991414 0.50023294
0.60257810 0.77470876 0.49849511
0.26162610 0.49122341 0.27224944
0.16102149 0.53670546 0.23303716
0.35310940 0.54046178 0.34836728
0.44216355 0.47589272 0.34884409
0.36743992 0.42334559 0.47273603
0.61309857 0.57382490 0.45079073
0.65017080 0.72427318 0.45375124
0.64332935 0.42115336 0.44712292
0.57844247 0.31968249 0.37666745
0.57321862 0.36555839 0.57148501
0.27416932 0.52419792 0.17433954
0.30161530 0.51150216 0.34308675
0.18552249 0.56254702 0.13875912
0.12569741 0.59784817 0.26007381
0.61058493 0.58209949 0.34113988
0.63282828 0.49906487 0.47502719
0.64599907 0.71343654 0.34326410
0.69777517 0.76565036 0.46945554
0.38781652 0.47753165 0.38999222
0.33829569 0.46110195 0.55813200
0.46396992 0.55571110 0.35475231
0.59801793 0.36899366 0.46539173
0.60862422 0.38443490 0.65870653
0.61337802 0.25706265 0.33932090
0.19608374 0.49962923 0.37250216
0.21555487 0.57907902 0.33815576
0.24869426 0.54447398 0.14362457
0.25447697 0.37502696 0.33106986
0.29135274 0.37901403 0.23849065
0.23286437 0.38098304 0.22053296
0.10293591 0.46324385 0.16523026
0.11390042 0.43930250 0.27747757
0.15184339 0.41719392 0.19168808
0.16699627 0.58565742 0.09561023
0.09729268 0.58547689 0.28605822
0.36949158 0.56047312 0.25850936
0.35194742 0.59932871 0.40942036
0.46627020 0.42360662 0.40155365
0.44433619 0.45850394 0.25209307
0.33598253 0.37418048 0.43242108
0.40692260 0.38906640 0.51196551
0.30669042 0.47761052 0.54715020
0.35428866 0.49156368 0.60209585
0.48709601 0.57054363 0.30918659
0.46973381 0.57788476 0.41469638
0.64839194 0.63913133 0.57169378
0.68662014 0.61890302 0.48615757
0.62301897 0.62436103 0.31922306
0.55615126 0.57006806 0.57236512
0.53424373 0.54277536 0.46836682
0.54155369 0.62979492 0.48906980
0.60180293 0.82512738 0.46908662
0.60461598 0.78024339 0.57143931
0.57050026 0.75056417 0.48332537
0.65388723 0.75088882 0.30528060
0.69810235 0.80067963 0.51406472
0.65484993 0.41610222 0.35042144
0.68252666 0.40078726 0.50196496
0.53664614 0.28779199 0.40960137
0.57025308 0.36260362 0.29718576
0.53609039 0.41497904 0.57807295
0.55615360 0.29614277 0.58348923
0.61507153 0.43296146 0.67358512
0.63552028 0.35535296 0.67182261
0.63802906 0.26812124 0.29508311
0.62295401 0.21921548 0.38056309
position of ions in cartesian coordinates (Angst):
6.23114010 10.56463120 4.71050505
7.78893840 7.96098980 3.97882845
3.88336020 9.14040520 3.22926795
19.57668810 12.75274320 7.47928350
16.68328500 11.59828280 7.50349410
18.07734300 15.49417520 7.47742665
7.84878300 9.82446820 4.08374160
4.83064470 10.73410920 3.49555740
10.59328200 10.80923560 5.22550920
13.26490650 9.51785440 5.23266135
11.02319760 8.46691180 7.09104045
18.39295710 11.47649800 6.76186095
19.50512400 14.48546360 6.80626860
19.29988050 8.42306720 6.70684380
17.35327410 6.39364980 5.65001175
17.19655860 7.31116780 8.57227515
8.22507960 10.48395840 2.61509310
9.04845900 10.23004320 5.14630125
5.56567470 11.25094040 2.08138680
3.77092230 11.95696340 3.90110715
18.31754790 11.64198980 5.11709820
18.98484840 9.98129740 7.12540785
19.37997210 14.26873080 5.14896150
20.93325510 15.31300720 7.04183310
11.63449560 9.55063300 5.84988330
10.14887070 9.22203900 8.37198000
13.91909760 11.11422200 5.32128465
17.94053790 7.37987320 6.98087595
18.25872660 7.68869800 9.88059795
18.40134060 5.14125300 5.08981350
5.88251220 9.99258460 5.58753240
6.46664610 11.58158040 5.07233640
7.46082780 10.88947960 2.15436855
7.63430910 7.50053920 4.96604790
8.74058220 7.58028060 3.57735975
6.98593110 7.61966080 3.30799440
3.08807730 9.26487700 2.47845390
3.41701260 8.78605000 4.16216355
4.55530170 8.34387840 2.87532120
5.00988810 11.71314840 1.43415345
2.91878040 11.70953780 4.29087330
11.08474740 11.20946240 3.87764040
10.55842260 11.98657420 6.14130540
13.98810600 8.47213240 6.02330475
13.33008570 9.17007880 3.78139605
10.07947590 7.48360960 6.48631620
12.20767800 7.78132800 7.67948265
9.20071260 9.55221040 8.20725300
10.62865980 9.83127360 9.03143775
14.61288030 11.41087260 4.63779885
14.09201430 11.55769520 6.22044570
19.45175820 12.78262660 8.57540670
20.59860420 12.37806040 7.29236355
18.69056910 12.48722060 4.78834590
16.68453780 11.40136120 8.58547680
16.02731190 10.85550720 7.02550230
16.24661070 12.59589840 7.33604700
18.05408790 16.50254760 7.03629930
18.13847940 15.60486780 8.57158965
17.11500780 15.01128340 7.24988055
19.61661690 15.01777640 4.57920900
20.94307050 16.01359260 7.71097080
19.64549790 8.32204440 5.25632160
20.47579980 8.01574520 7.52947440
16.09938420 5.75583980 6.14402055
17.10759240 7.25207240 4.45778640
16.08271170 8.29958080 8.67109425
16.68460800 5.92285540 8.75233845
18.45214590 8.65922920 10.10377680
19.06560840 7.10705920 10.07733915
19.14087180 5.36242480 4.42624665
18.68862030 4.38430960 5.70844635
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2384
Maximum index for augmentation-charges 1421 (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) : 0.1448870E+04 (-0.4419527E+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 = 14193.31582429
-Hartree energ DENC = -19711.48353233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84990417
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00163505
eigenvalues EBANDS = -1102.66334685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.87043652 eV
energy without entropy = 1448.86880147 energy(sigma->0) = 1448.86989150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224147E+04 (-0.1148334E+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 = 14193.31582429
-Hartree energ DENC = -19711.48353233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84990417
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03638582
eigenvalues EBANDS = -2326.84506893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.72346521 eV
energy without entropy = 224.68707939 energy(sigma->0) = 224.71133660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872004E+03 (-0.5835969E+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 = 14193.31582429
-Hartree energ DENC = -19711.48353233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84990417
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02616551
eigenvalues EBANDS = -2914.03520520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.47689137 eV
energy without entropy = -362.50305688 energy(sigma->0) = -362.48561321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7091904E+02 (-0.7068833E+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 = 14193.31582429
-Hartree energ DENC = -19711.48353233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84990417
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937451
eigenvalues EBANDS = -2984.96745414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39593131 eV
energy without entropy = -433.43530582 energy(sigma->0) = -433.40905615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590291E+01 (-0.1587582E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2860702 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -19711.48353233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84990417
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954518
eigenvalues EBANDS = -2986.55791538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98622188 eV
energy without entropy = -435.02576707 energy(sigma->0) = -434.99940361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593583E+02 (-0.1479389E+02)
number of electron 184.0000010 magnetization
augmentation part 6.3931296 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20140.04711336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15035112
PAW double counting = 10121.57302658 -9976.08102159
entropy T*S EENTRO = 0.05253433
eigenvalues EBANDS = -2532.25570142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05039445 eV
energy without entropy = -389.10292878 energy(sigma->0) = -389.06790589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445127E+01 (-0.1370133E+01)
number of electron 184.0000009 magnetization
augmentation part 6.0998621 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20283.08272295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36010712
PAW double counting = 15017.19011526 -14872.42023122
entropy T*S EENTRO = 0.03230205
eigenvalues EBANDS = -2393.24236768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60526754 eV
energy without entropy = -385.63756959 energy(sigma->0) = -385.61603489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474544E+01 (-0.2053114E+00)
number of electron 184.0000009 magnetization
augmentation part 6.1952966 magnetization
Broyden mixing:
rms(total) = 0.43207E+00 rms(broyden)= 0.43201E+00
rms(prec ) = 0.45130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2644 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20355.91525738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32305453
PAW double counting = 17228.30002234 -17083.73854843
entropy T*S EENTRO = 0.05007951
eigenvalues EBANDS = -2322.70760415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13072370 eV
energy without entropy = -384.18080321 energy(sigma->0) = -384.14741687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5524536E+00 (-0.9681674E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1690424 magnetization
Broyden mixing:
rms(total) = 0.12070E+00 rms(broyden)= 0.12052E+00
rms(prec ) = 0.14037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.3195 1.0529 1.0529 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20438.52934551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49417075
PAW double counting = 18907.96141457 -18763.70487981
entropy T*S EENTRO = 0.04098566
eigenvalues EBANDS = -2243.39814571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57827015 eV
energy without entropy = -383.61925581 energy(sigma->0) = -383.59193203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5790744E-01 (-0.2917730E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1571860 magnetization
Broyden mixing:
rms(total) = 0.11373E+00 rms(broyden)= 0.11356E+00
rms(prec ) = 0.13184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.2783 1.2109 0.9338 0.9338 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20456.58866517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01809502
PAW double counting = 19001.74426888 -18857.46825506
entropy T*S EENTRO = 0.04768351
eigenvalues EBANDS = -2225.83101978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52036270 eV
energy without entropy = -383.56804621 energy(sigma->0) = -383.53625720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2764967E-01 (-0.8741862E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1581904 magnetization
Broyden mixing:
rms(total) = 0.81920E-01 rms(broyden)= 0.81661E-01
rms(prec ) = 0.98348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.2363 1.4090 1.0523 1.0523 0.8176 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20464.03554243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11238323
PAW double counting = 18981.45866613 -18837.14696749
entropy T*S EENTRO = 0.05378825
eigenvalues EBANDS = -2218.49257061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49271303 eV
energy without entropy = -383.54650128 energy(sigma->0) = -383.51064245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2287110E-01 (-0.3804484E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1574903 magnetization
Broyden mixing:
rms(total) = 0.76095E-01 rms(broyden)= 0.75950E-01
rms(prec ) = 0.89846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.1216 1.8031 1.0604 1.0604 0.6964 0.6964 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20478.33019424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37059840
PAW double counting = 18980.67117643 -18836.31089523
entropy T*S EENTRO = 0.05218984
eigenvalues EBANDS = -2204.48024703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46984193 eV
energy without entropy = -383.52203177 energy(sigma->0) = -383.48723854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.8495059E-02 (-0.7749058E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1536254 magnetization
Broyden mixing:
rms(total) = 0.63131E-01 rms(broyden)= 0.62887E-01
rms(prec ) = 0.76043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.3622 2.3622 1.1261 1.1261 0.9326 0.5914 0.5914 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20487.50779545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53906013
PAW double counting = 18974.75592666 -18830.37577729
entropy T*S EENTRO = 0.05141246
eigenvalues EBANDS = -2195.48170328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46134687 eV
energy without entropy = -383.51275934 energy(sigma->0) = -383.47848436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1693382E-01 (-0.4364883E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1523639 magnetization
Broyden mixing:
rms(total) = 0.26659E-01 rms(broyden)= 0.26418E-01
rms(prec ) = 0.37127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.6468 2.6468 1.0929 1.0929 0.9601 0.9601 0.5597 0.5597 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20507.03541757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85488845
PAW double counting = 18963.34382919 -18818.91559617
entropy T*S EENTRO = 0.04989157
eigenvalues EBANDS = -2176.29953841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44441305 eV
energy without entropy = -383.49430462 energy(sigma->0) = -383.46104357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6147947E-03 (-0.1310144E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1504062 magnetization
Broyden mixing:
rms(total) = 0.18441E-01 rms(broyden)= 0.18404E-01
rms(prec ) = 0.26073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
3.0903 2.5405 1.1282 1.1282 0.9720 0.9040 0.9040 0.5447 0.5447 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20519.78291351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03987906
PAW double counting = 18950.80158716 -18806.35591887
entropy T*S EENTRO = 0.04950047
eigenvalues EBANDS = -2163.75469205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44502784 eV
energy without entropy = -383.49452831 energy(sigma->0) = -383.46152800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5889732E-02 (-0.4096917E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1493263 magnetization
Broyden mixing:
rms(total) = 0.13922E-01 rms(broyden)= 0.13902E-01
rms(prec ) = 0.19726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.4061 2.5159 1.2067 1.2067 1.0057 1.0057 1.0302 0.5490 0.5490 0.5488
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20527.75776761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11540571
PAW double counting = 18933.47361616 -18789.01862473
entropy T*S EENTRO = 0.04986891
eigenvalues EBANDS = -2155.87094590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45091758 eV
energy without entropy = -383.50078649 energy(sigma->0) = -383.46754055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8543350E-02 (-0.1642024E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1491283 magnetization
Broyden mixing:
rms(total) = 0.12180E-01 rms(broyden)= 0.12163E-01
rms(prec ) = 0.16159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
4.0870 2.4555 2.1501 1.1344 1.1344 0.9941 0.9941 0.9375 0.5483 0.5483
0.3116 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20534.81211759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16504007
PAW double counting = 18918.68136461 -18774.22024972
entropy T*S EENTRO = 0.04931460
eigenvalues EBANDS = -2148.88034278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45946093 eV
energy without entropy = -383.50877553 energy(sigma->0) = -383.47589913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1146356E-01 (-0.2809444E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1484133 magnetization
Broyden mixing:
rms(total) = 0.81764E-02 rms(broyden)= 0.81336E-02
rms(prec ) = 0.10276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
4.8784 2.5719 2.3033 1.2275 1.0733 1.0733 0.9151 0.9151 0.8544 0.5509
0.5509 0.3117 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20543.01755055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21967883
PAW double counting = 18910.64612893 -18766.18436148
entropy T*S EENTRO = 0.04988296
eigenvalues EBANDS = -2140.74223306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47092448 eV
energy without entropy = -383.52080745 energy(sigma->0) = -383.48755214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6269350E-02 (-0.1060786E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1489884 magnetization
Broyden mixing:
rms(total) = 0.50440E-02 rms(broyden)= 0.50352E-02
rms(prec ) = 0.64331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
4.9723 2.4282 2.4282 1.3333 1.1304 1.1304 0.9762 0.9762 0.7902 0.7902
0.5509 0.5509 0.3117 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20546.19512126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22695025
PAW double counting = 18906.45343350 -18761.98974310
entropy T*S EENTRO = 0.04963624
eigenvalues EBANDS = -2137.57987936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47719383 eV
energy without entropy = -383.52683007 energy(sigma->0) = -383.49373925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7553775E-02 (-0.5709029E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1484344 magnetization
Broyden mixing:
rms(total) = 0.34157E-02 rms(broyden)= 0.34142E-02
rms(prec ) = 0.45311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
6.1445 2.9489 2.4610 1.3974 1.3309 1.3309 0.9918 0.9918 0.8675 0.8675
0.7643 0.5507 0.5507 0.3117 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20547.52814536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22577356
PAW double counting = 18914.62078711 -18770.15854922
entropy T*S EENTRO = 0.04961335
eigenvalues EBANDS = -2136.25175694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48474761 eV
energy without entropy = -383.53436096 energy(sigma->0) = -383.50128539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6142931E-02 (-0.3018361E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1483464 magnetization
Broyden mixing:
rms(total) = 0.27882E-02 rms(broyden)= 0.27846E-02
rms(prec ) = 0.34438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
6.8077 3.2486 2.3688 2.1141 1.1727 1.1727 0.9495 0.9495 0.9573 0.9573
0.8220 0.8220 0.5506 0.5506 0.3117 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20549.42588276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22327294
PAW double counting = 18918.68092391 -18774.21805304
entropy T*S EENTRO = 0.04977028
eigenvalues EBANDS = -2134.35845175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49089054 eV
energy without entropy = -383.54066082 energy(sigma->0) = -383.50748063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3697034E-02 (-0.2095460E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1484858 magnetization
Broyden mixing:
rms(total) = 0.13631E-02 rms(broyden)= 0.13568E-02
rms(prec ) = 0.17831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
7.2241 3.3334 2.3037 2.3037 1.1607 1.1607 1.1109 1.1109 0.8593 0.8593
0.8647 0.8558 0.8558 0.5507 0.5507 0.3117 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20549.94997782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21706469
PAW double counting = 18920.58778873 -18776.12366881
entropy T*S EENTRO = 0.04975187
eigenvalues EBANDS = -2133.83307612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49458757 eV
energy without entropy = -383.54433944 energy(sigma->0) = -383.51117153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1710689E-02 (-0.6107686E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1484029 magnetization
Broyden mixing:
rms(total) = 0.12850E-02 rms(broyden)= 0.12833E-02
rms(prec ) = 0.15809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
7.5803 3.6919 2.3907 2.3907 1.3961 1.1837 1.1837 1.0475 1.0475 0.9772
0.9772 0.8372 0.8025 0.8025 0.5507 0.5507 0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.12153281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21469443
PAW double counting = 18920.45852677 -18775.99405522
entropy T*S EENTRO = 0.04971990
eigenvalues EBANDS = -2133.66118122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49629826 eV
energy without entropy = -383.54601816 energy(sigma->0) = -383.51287156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1564004E-02 (-0.6261748E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1483775 magnetization
Broyden mixing:
rms(total) = 0.72273E-03 rms(broyden)= 0.72229E-03
rms(prec ) = 0.93155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
8.0495 4.5577 2.5383 2.5383 1.7417 1.2036 1.2036 1.0659 1.0659 0.9746
0.9746 0.9071 0.9071 0.8317 0.8317 0.5507 0.5507 0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.22810353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21147695
PAW double counting = 18920.91662467 -18776.45229979
entropy T*S EENTRO = 0.04970125
eigenvalues EBANDS = -2133.55279171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49786227 eV
energy without entropy = -383.54756352 energy(sigma->0) = -383.51442935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9460349E-03 (-0.5229528E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1483481 magnetization
Broyden mixing:
rms(total) = 0.68688E-03 rms(broyden)= 0.68528E-03
rms(prec ) = 0.78474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
8.1675 5.0501 2.6303 2.6303 1.6089 1.6089 1.1005 1.1005 1.1044 1.0948
1.0948 0.8435 0.9081 0.9081 0.8375 0.8375 0.5507 0.5507 0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.29614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20982975
PAW double counting = 18920.95131986 -18776.48723477
entropy T*S EENTRO = 0.04972411
eigenvalues EBANDS = -2133.48383167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49880830 eV
energy without entropy = -383.54853241 energy(sigma->0) = -383.51538300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2852597E-03 (-0.7271623E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1483263 magnetization
Broyden mixing:
rms(total) = 0.32797E-03 rms(broyden)= 0.32650E-03
rms(prec ) = 0.41253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
8.4693 5.2154 3.0506 2.5807 2.1122 1.3750 1.1535 1.1535 1.2401 1.2401
1.1040 0.9446 0.9446 0.8822 0.8822 0.8335 0.8335 0.5507 0.5507 0.3117
0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.30880367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20924711
PAW double counting = 18920.45408974 -18775.99001417
entropy T*S EENTRO = 0.04971946
eigenvalues EBANDS = -2133.47086192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49909356 eV
energy without entropy = -383.54881302 energy(sigma->0) = -383.51566671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2011660E-03 (-0.9630259E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1483597 magnetization
Broyden mixing:
rms(total) = 0.40584E-03 rms(broyden)= 0.40521E-03
rms(prec ) = 0.43999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
8.5340 5.5687 3.0956 2.4938 2.2033 2.0093 1.0594 1.0594 1.2053 1.2053
1.0595 1.0595 0.5507 0.5507 0.8895 0.8895 0.8386 0.8386 0.8116 0.8116
0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.34569217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20951553
PAW double counting = 18919.82014078 -18775.35600831
entropy T*S EENTRO = 0.04972672
eigenvalues EBANDS = -2133.43450717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49929473 eV
energy without entropy = -383.54902145 energy(sigma->0) = -383.51587030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5499583E-04 (-0.2156587E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1483595 magnetization
Broyden mixing:
rms(total) = 0.34234E-03 rms(broyden)= 0.34223E-03
rms(prec ) = 0.37037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
8.5561 5.7768 3.3376 2.3959 2.3959 2.0700 1.1132 1.1132 1.2280 1.2280
1.0551 1.0551 0.5507 0.5507 0.9339 0.9339 0.8382 0.8382 0.8538 0.8538
0.8267 0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.35547103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20953530
PAW double counting = 18920.07397217 -18775.60993076
entropy T*S EENTRO = 0.04972381
eigenvalues EBANDS = -2133.42470911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49934972 eV
energy without entropy = -383.54907353 energy(sigma->0) = -383.51592433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4048195E-04 (-0.1900394E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1483529 magnetization
Broyden mixing:
rms(total) = 0.14232E-03 rms(broyden)= 0.14179E-03
rms(prec ) = 0.16530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
8.5709 6.0446 3.4500 2.3429 2.3429 2.2320 1.1797 1.1797 1.3116 1.2073
1.1016 1.1016 1.0466 1.0466 0.5507 0.5507 0.9117 0.9117 0.8365 0.8365
0.8155 0.8155 0.3117 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.36331921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20962781
PAW double counting = 18920.18406325 -18775.72006990
entropy T*S EENTRO = 0.04972293
eigenvalues EBANDS = -2133.41694498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49939020 eV
energy without entropy = -383.54911314 energy(sigma->0) = -383.51596452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2583667E-04 (-0.1747937E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1483412 magnetization
Broyden mixing:
rms(total) = 0.16175E-03 rms(broyden)= 0.16154E-03
rms(prec ) = 0.17412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
8.6260 6.4113 3.8016 2.5819 2.5819 1.8986 1.8986 1.1495 1.1495 1.1241
1.1241 1.1424 1.1424 0.3117 0.5507 0.5507 0.9700 0.9700 0.8329 0.8329
1.0345 0.8334 0.8334 0.8136 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.36830005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20965767
PAW double counting = 18920.28938430 -18775.82538791
entropy T*S EENTRO = 0.04971964
eigenvalues EBANDS = -2133.41201958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49941604 eV
energy without entropy = -383.54913568 energy(sigma->0) = -383.51598925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1603159E-04 (-0.6255871E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1483399 magnetization
Broyden mixing:
rms(total) = 0.13820E-03 rms(broyden)= 0.13818E-03
rms(prec ) = 0.14926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
8.8195 6.6549 4.3909 2.8160 2.4661 2.0133 2.0133 1.2973 1.2973 1.1203
1.1203 1.2272 1.1687 1.1687 0.3117 0.5507 0.5507 0.9327 0.9327 0.8371
0.8371 0.4468 0.9516 0.9516 0.8524 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.37380309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20967573
PAW double counting = 18920.25202928 -18775.78800899
entropy T*S EENTRO = 0.04972112
eigenvalues EBANDS = -2133.40657600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49943207 eV
energy without entropy = -383.54915319 energy(sigma->0) = -383.51600578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1130483E-04 (-0.8162592E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1483539 magnetization
Broyden mixing:
rms(total) = 0.73532E-04 rms(broyden)= 0.73361E-04
rms(prec ) = 0.78855E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7422
8.8282 6.6971 4.4653 2.8296 2.4364 2.0256 2.0256 1.2595 1.2595 1.3675
0.3117 0.5507 0.5507 1.0654 1.0654 1.1531 1.1531 1.0678 0.8359 0.8359
0.9340 0.9340 0.8602 0.8602 0.7886 0.4468 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.37630705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20953067
PAW double counting = 18920.14611912 -18775.68203250
entropy T*S EENTRO = 0.04972318
eigenvalues EBANDS = -2133.40400669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49944338 eV
energy without entropy = -383.54916656 energy(sigma->0) = -383.51601777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2174795E-05 (-0.2276255E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1483539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.31582429
-Hartree energ DENC = -20550.37741672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20955958
PAW double counting = 18920.16150526 -18775.69742682
entropy T*S EENTRO = 0.04972258
eigenvalues EBANDS = -2133.40291932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49944555 eV
energy without entropy = -383.54916813 energy(sigma->0) = -383.51601974
--------------------------------------------------------------------------------------------------------
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 -57.5826 2 -57.4197 3 -57.9668 4 -57.6523 5 -57.5704
6 -58.0307 7 -93.0636 8 -93.5209 9 -93.0545 10 -92.7901
11 -92.7721 12 -93.1817 13 -93.5816 14 -93.1327 15 -92.8282
16 -92.8021 17 -79.3648 18 -79.7126 19 -80.4309 20 -80.2426
21 -79.5201 22 -79.8083 23 -80.5056 24 -80.2995 25 -71.9792
26 -72.2247 27 -72.2474 28 -71.9401 29 -72.1557 30 -72.3295
31 -41.7006 32 -41.6050 33 -43.4099 34 -41.2170 35 -41.1718
36 -41.2781 37 -41.7648 38 -41.7989 39 -41.7328 40 -44.7535
41 -44.6854 42 -39.7556 43 -39.7333 44 -39.7029 45 -39.7645
46 -39.7196 47 -39.7998 48 -42.9210 49 -42.9333 50 -42.9078
51 -42.9663 52 -41.7721 53 -41.6856 54 -43.5524 55 -41.3907
56 -41.3302 57 -41.4722 58 -41.8247 59 -41.8546 60 -41.8027
61 -44.8270 62 -44.7441 63 -39.9228 64 -39.8331 65 -39.8503
66 -39.8358 67 -39.7502 68 -39.8175 69 -42.9312 70 -42.9450
71 -43.0319 72 -43.0419
E-fermi : -5.1860 XC(G=0): -1.0342 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0673 2.00000
2 -25.0056 2.00000
3 -24.5189 2.00000
4 -24.4482 2.00000
5 -24.1621 2.00000
6 -24.0609 2.00000
7 -23.6528 2.00000
8 -23.5286 2.00000
9 -20.5176 2.00000
10 -20.5136 2.00000
11 -20.3333 2.00000
12 -20.3224 2.00000
13 -19.5538 2.00000
14 -19.5409 2.00000
15 -17.3035 2.00000
16 -17.2268 2.00000
17 -16.8138 2.00000
18 -16.6985 2.00000
19 -16.4081 2.00000
20 -16.2735 2.00000
21 -13.7166 2.00000
22 -13.5914 2.00000
23 -13.3733 2.00000
24 -13.2304 2.00000
25 -12.8099 2.00000
26 -12.7659 2.00000
27 -12.5662 2.00000
28 -12.5097 2.00000
29 -12.2719 2.00000
30 -12.1362 2.00000
31 -11.7089 2.00000
32 -11.6240 2.00000
33 -11.4391 2.00000
34 -11.3513 2.00000
35 -11.3323 2.00000
36 -11.3026 2.00000
37 -10.5622 2.00000
38 -10.5177 2.00000
39 -10.2503 2.00000
40 -10.1747 2.00000
41 -10.0161 2.00000
42 -9.9227 2.00000
43 -9.8595 2.00000
44 -9.7831 2.00000
45 -9.6595 2.00000
46 -9.6387 2.00000
47 -9.5515 2.00000
48 -9.5033 2.00000
49 -9.4531 2.00000
50 -9.3868 2.00000
51 -9.2824 2.00000
52 -9.1853 2.00000
53 -9.1556 2.00000
54 -9.0986 2.00000
55 -9.0799 2.00000
56 -8.9430 2.00000
57 -8.8076 2.00000
58 -8.7167 2.00000
59 -8.6418 2.00000
60 -8.6324 2.00000
61 -8.4774 2.00000
62 -8.4448 2.00000
63 -8.2271 2.00000
64 -8.1873 2.00000
65 -8.1069 2.00000
66 -8.0707 2.00000
67 -7.9292 2.00000
68 -7.9243 2.00000
69 -7.8642 2.00000
70 -7.7891 2.00000
71 -7.5401 2.00000
72 -7.4664 2.00000
73 -7.4385 2.00000
74 -7.3493 2.00000
75 -7.2031 2.00000
76 -7.1124 2.00000
77 -7.0702 2.00000
78 -7.0349 2.00000
79 -6.8806 2.00000
80 -6.8525 2.00000
81 -6.7758 2.00000
82 -6.7304 2.00000
83 -6.7119 2.00000
84 -6.5639 2.00000
85 -6.0999 2.00000
86 -6.0487 2.00000
87 -5.9511 2.00000
88 -5.8942 2.00001
89 -5.3952 2.05857
90 -5.3852 2.04944
91 -5.3480 1.98521
92 -5.3223 1.90677
93 -0.8350 -0.00000
94 -0.7630 -0.00000
95 -0.3734 -0.00000
96 -0.3255 -0.00000
97 -0.2011 -0.00000
98 -0.1089 -0.00000
99 -0.0503 -0.00000
100 -0.0274 -0.00000
101 0.1465 0.00000
102 0.2461 0.00000
103 0.2855 0.00000
104 0.3405 0.00000
105 0.3804 0.00000
106 0.4070 0.00000
107 0.5187 0.00000
108 0.5286 0.00000
109 0.5519 0.00000
110 0.6098 0.00000
111 0.6420 0.00000
112 0.6643 0.00000
113 0.6774 0.00000
114 0.7029 0.00000
115 0.7521 0.00000
116 0.7739 0.00000
117 0.8027 0.00000
118 0.8195 0.00000
119 0.8352 0.00000
120 0.8516 0.00000
121 0.9070 0.00000
122 0.9230 0.00000
123 0.9267 0.00000
124 1.0465 0.00000
125 1.0558 0.00000
126 1.0840 0.00000
127 1.0955 0.00000
128 1.1153 0.00000
129 1.1597 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 5021.49461 3841.41726 5330.39111 625.64933 -454.55824 1360.08661
Hartree 7006.14021 5972.80223 7571.43746 527.28105 -382.03847 1313.74391
E(xc) -723.83556 -724.09978 -723.90480 0.27639 -0.29476 -0.07745
Local -14019.22035-11803.09627-14869.16472 -1145.26617 814.93159 -2675.85425
n-local -65.37893 -62.99075 -64.68348 -0.07256 -0.34520 -1.48931
augment 10.96499 10.20065 10.07607 -0.35052 1.46681 -0.04421
Kinetic 2746.19411 2742.10094 2721.81873 -7.37316 20.77076 3.67689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8781910 -10.9029755 -11.2668784 0.1443563 -0.0675257 0.0421917
in kB -1.9365323 -1.9409445 -2.0057263 0.0256983 -0.0120209 0.0075110
external PRESSURE = -1.9610677 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
-----------------------------------------------------------------------------------------------
0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.393E-04 0.191E-04 0.246E-04
0.552E+02 0.183E+03 0.275E+02 -.549E+02 -.180E+03 -.272E+02 -.307E+00 -.304E+01 -.269E+00 0.117E-04 -.675E-04 -.645E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.247E+00 -.408E-04 0.300E-05 0.717E-06
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0.776E+02 -.575E+02 -.916E+02 -.747E+02 0.569E+02 0.904E+02 -.285E+01 0.610E+00 0.124E+01 -.112E-03 -.177E-04 -.115E-03
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.147E+03 0.619E+02 -.222E+01 0.166E+01 0.124E+01 -.222E-04 -.815E-04 0.366E-04
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0.553E+02 0.988E+02 0.871E+02 -.571E+02 -.992E+02 -.888E+02 0.179E+01 0.488E+00 0.174E+01 0.292E-04 0.179E-03 0.147E-03
0.777E+02 0.110E+03 -.101E+03 -.791E+02 -.110E+03 0.103E+03 0.152E+01 0.258E+00 -.165E+01 0.115E-03 0.217E-04 -.204E-03
-.889E+02 -.645E+02 0.261E+03 0.125E+03 0.617E+02 -.271E+03 -.359E+02 0.284E+01 0.104E+02 0.117E-03 -.193E-04 -.672E-04
0.717E+02 -.559E+02 -.103E+03 -.785E+02 0.530E+02 0.121E+03 0.687E+01 0.288E+01 -.176E+02 0.145E-04 0.971E-04 -.341E-03
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0.231E+03 -.228E+03 -.519E+02 -.215E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.849E+01 -.356E-04 -.683E-04 0.103E-03
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0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.112E+01 0.153E+02 -.314E+01 0.877E-04 0.191E-03 -.524E-04
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0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.215E-04 0.712E-05 0.925E-05
0.861E+01 -.737E+02 -.427E+02 -.748E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.126E-04 0.491E-05 0.679E-05
0.448E+02 -.466E+02 0.773E+02 -.509E+02 0.500E+02 -.813E+02 0.613E+01 -.338E+01 0.394E+01 0.623E-04 -.295E-04 0.204E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.924E-06 -.171E-04 -.225E-04
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0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.114E-04 -.108E-04 -.513E-05
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0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.175E-04 -.766E-06 0.248E-04
0.252E+01 0.677E+02 0.277E+02 0.732E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.593E-05 -.117E-04 -.879E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 -.106E-05 -.923E-05 -.808E-05
0.113E+03 0.309E+00 -.449E+02 -.120E+03 -.218E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 0.240E-05 -.650E-05 0.159E-04
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0.765E+01 -.626E+02 -.270E+02 -.771E+01 0.651E+02 0.289E+02 0.620E-01 -.245E+01 -.189E+01 0.596E-04 0.439E-04 -.294E-04
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0.257E+02 0.598E+02 -.155E+01 -.276E+02 -.619E+02 0.305E+00 0.194E+01 0.205E+01 0.125E+01 0.975E-05 -.685E-04 -.661E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.326E+02 -.247E+01 0.146E+01 -.124E+01 0.918E-04 -.359E-04 -.375E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 -.203E-03 0.873E-04 -.271E-04
-.188E+02 -.433E+02 -.784E+02 0.222E+02 0.475E+02 0.832E+02 -.337E+01 -.421E+01 -.472E+01 0.121E-03 0.155E-03 0.142E-03
-.422E+02 -.384E+02 0.686E+02 0.471E+02 0.406E+02 -.735E+02 -.484E+01 -.214E+01 0.488E+01 -.127E-03 -.429E-04 0.115E-03
-.889E+00 -.542E+02 -.594E+02 0.201E+01 0.574E+02 0.658E+02 -.115E+01 -.320E+01 -.634E+01 -.195E-04 -.677E-04 -.185E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.555E+00 -.980E-01 -.523E+01 -.809E-05 0.200E-05 0.832E-05
-.936E+02 0.161E+02 -.780E+01 0.985E+02 -.179E+02 0.695E+01 -.490E+01 0.182E+01 0.846E+00 -.656E-05 -.809E-05 -.108E-04
-.363E+02 -.625E+02 0.746E+02 0.393E+02 0.694E+02 -.775E+02 -.300E+01 -.686E+01 0.289E+01 -.253E-04 -.470E-04 -.210E-06
0.145E+02 -.415E+01 -.813E+02 -.146E+02 0.317E+01 0.866E+02 0.465E-01 0.991E+00 -.529E+01 -.148E-04 0.776E-05 -.219E-04
0.416E+02 0.250E+02 0.522E+01 -.448E+02 -.287E+02 -.755E+01 0.323E+01 0.368E+01 0.235E+01 -.360E-04 0.131E-04 -.447E-04
0.404E+02 -.652E+02 -.102E+02 -.426E+02 0.699E+02 0.942E+01 0.214E+01 -.480E+01 0.793E+00 -.198E-04 -.275E-04 -.207E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.510E-05 -.684E-05 0.130E-05
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.227E+00 -.559E+00 -.532E+01 -.348E-05 -.129E-04 0.472E-04
0.620E+02 -.147E+02 -.420E+00 -.668E+02 0.124E+02 -.683E+00 0.474E+01 0.232E+01 0.110E+01 -.267E-04 -.335E-04 -.114E-05
-.352E+02 -.890E+02 0.867E+02 0.372E+02 0.952E+02 -.918E+02 -.202E+01 -.628E+01 0.504E+01 -.176E-04 -.681E-04 0.592E-05
-.371E+02 -.903E+02 -.711E+02 0.374E+02 0.964E+02 0.768E+02 -.333E+00 -.606E+01 -.569E+01 -.148E-04 0.117E-04 0.469E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.157E+00 0.299E+01 0.217E-06 -.153E-05 0.133E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 0.480E-06 -.157E-04 -.142E-04
0.374E+02 0.436E+02 -.246E+00 -.400E+02 -.450E+02 0.123E+01 0.263E+01 0.134E+01 -.984E+00 0.684E-06 0.196E-04 0.315E-05
0.706E+01 0.128E+01 0.522E+02 -.760E+01 0.521E+00 -.547E+02 0.541E+00 -.179E+01 0.249E+01 -.181E-05 0.215E-04 0.145E-04
0.374E+02 -.279E+01 -.277E+02 -.397E+02 0.481E+01 0.279E+02 0.231E+01 -.202E+01 -.207E+00 0.974E-05 0.975E-05 -.297E-04
0.185E+02 0.570E+02 -.250E+02 -.196E+02 -.599E+02 0.254E+02 0.109E+01 0.287E+01 -.402E+00 0.153E-04 0.541E-05 -.311E-04
-.280E+02 -.582E+02 -.550E+02 0.293E+02 0.652E+02 0.567E+02 -.131E+01 -.693E+01 -.168E+01 -.174E-05 -.177E-04 -.237E-04
-.757E+02 0.574E+02 -.448E+02 0.816E+02 -.617E+02 0.464E+02 -.572E+01 0.420E+01 -.149E+01 -.113E-04 0.147E-04 -.350E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.515E+01 -.153E+01 0.476E+01 0.261E-04 0.383E-04 -.287E-05
-.350E+02 0.831E+02 -.330E+02 0.369E+02 -.884E+02 0.372E+02 -.194E+01 0.537E+01 -.429E+01 0.752E-05 0.102E-04 0.330E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.589E+02 -.323E+02 0.135E-12 -.426E-13 0.000E+00 -.396E+02 0.589E+02 0.323E+02 0.959E-03 0.590E-03 -.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23114 10.56463 4.71051 0.006843 0.000117 -0.003617
7.78894 7.96099 3.97883 0.002625 -0.005220 0.004338
3.88336 9.14041 3.22927 0.003273 0.001555 0.000299
19.57669 12.75274 7.47928 0.007052 0.011784 0.000361
16.68328 11.59828 7.50349 -0.001033 0.011578 0.003335
18.07734 15.49418 7.47743 -0.002335 0.001037 -0.003378
7.84878 9.82447 4.08374 -0.020113 -0.008547 -0.019909
4.83064 10.73411 3.49556 -0.002729 0.002071 0.000398
10.59328 10.80924 5.22551 -0.020283 0.008729 0.002057
13.26491 9.51785 5.23266 0.005072 -0.005877 -0.016803
11.02320 8.46691 7.09104 0.002644 -0.019743 -0.000142
18.39296 11.47650 6.76186 0.016869 -0.019723 0.022530
19.50512 14.48546 6.80627 0.009431 -0.003468 0.002888
19.29988 8.42307 6.70684 0.019231 0.015292 0.044556
17.35327 6.39365 5.65001 -0.020559 0.063663 0.054816
17.19656 7.31117 8.57228 0.120899 0.049739 0.172649
8.22508 10.48396 2.61509 0.005795 -0.013786 -0.005474
9.04846 10.23004 5.14630 0.031666 0.012191 0.012108
5.56567 11.25094 2.08139 -0.001539 0.000517 0.000723
3.77092 11.95696 3.90111 0.001890 -0.000795 0.003582
18.31755 11.64199 5.11710 -0.010537 0.006882 0.001494
18.98485 9.98130 7.12541 0.002170 0.016375 -0.011356
19.37997 14.26873 5.14896 0.008523 0.005017 -0.005005
20.93326 15.31301 7.04183 0.001102 -0.001970 -0.007456
11.63450 9.55063 5.84988 0.000807 0.006657 -0.006987
10.14887 9.22204 8.37198 0.003997 0.011209 0.015029
13.91910 11.11422 5.32128 -0.010559 0.001871 -0.017788
17.94054 7.37987 6.98088 -0.020754 -0.042163 -0.094442
18.25873 7.68870 9.88060 -0.243240 -0.053508 -0.162067
18.40134 5.14125 5.08981 0.060170 -0.070216 0.003598
5.88251 9.99258 5.58753 0.000110 0.001999 0.002077
6.46665 11.58158 5.07234 -0.000187 -0.001228 -0.002797
7.46083 10.88948 2.15437 -0.004866 -0.001301 -0.002219
7.63431 7.50054 4.96605 -0.004845 -0.003742 0.003210
8.74058 7.58028 3.57736 -0.004222 -0.002211 0.001172
6.98593 7.61966 3.30799 -0.004059 -0.000133 -0.000946
3.08808 9.26488 2.47845 -0.001220 0.002352 -0.002577
3.41701 8.78605 4.16216 -0.002465 0.002867 -0.001990
4.55530 8.34388 2.87532 -0.004685 -0.001697 -0.000900
5.00989 11.71315 1.43415 -0.002233 0.002422 -0.000967
2.91878 11.70954 4.29087 0.003162 -0.003527 -0.000346
11.08475 11.20946 3.87764 0.003906 0.003097 0.001016
10.55842 11.98657 6.14131 -0.001574 -0.006045 0.000410
13.98811 8.47213 6.02330 -0.001376 0.003282 -0.007718
13.33009 9.17008 3.78140 -0.010329 -0.011072 0.001212
10.07948 7.48361 6.48632 0.000028 -0.000140 -0.001212
12.20768 7.78133 7.67948 -0.003041 0.001824 -0.001693
9.20071 9.55221 8.20725 -0.008076 -0.002428 -0.004771
10.62866 9.83127 9.03144 -0.007454 -0.005922 -0.007731
14.61288 11.41087 4.63780 -0.003293 -0.009454 -0.008772
14.09201 11.55770 6.22045 -0.026492 0.005850 -0.008626
19.45176 12.78263 8.57541 0.005137 0.001660 -0.001596
20.59860 12.37806 7.29236 0.013600 0.005293 -0.000442
18.69057 12.48722 4.78835 -0.003263 -0.002842 0.000726
16.68454 11.40136 8.58548 0.015812 0.006509 0.017636
16.02731 10.85551 7.02550 0.012591 -0.011499 0.018185
16.24661 12.59590 7.33605 0.007399 -0.014410 0.007925
18.05409 16.50255 7.03630 0.000676 0.004520 -0.000573
18.13848 15.60487 8.57159 0.003981 0.001708 -0.002098
17.11501 15.01128 7.24988 0.000242 -0.000039 0.000247
19.61662 15.01778 4.57921 0.001040 -0.005211 0.002595
20.94307 16.01359 7.71097 0.000769 0.013694 0.011055
19.64550 8.32204 5.25632 -0.000716 -0.002319 -0.011722
20.47580 8.01575 7.52947 -0.002200 0.000882 -0.006513
16.09938 5.75584 6.14402 0.001640 0.003151 0.001742
17.10759 7.25207 4.45779 -0.000831 0.006313 -0.002671
16.08271 8.29958 8.67109 -0.014633 -0.003020 -0.000574
16.68461 5.92286 8.75234 -0.007614 -0.018215 -0.003489
18.45215 8.65923 10.10378 0.025961 0.089350 0.022934
19.06561 7.10706 10.07734 0.112703 -0.065985 0.028293
19.14087 5.36242 4.42625 -0.022433 -0.002427 0.009291
18.68862 4.38431 5.70845 -0.023029 0.036828 -0.037118
-----------------------------------------------------------------------------------
total drift: 0.020956 -0.038155 0.016318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4994455514 eV
energy without entropy= -383.5491681298 energy(sigma->0) = -383.51601974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.978 0.235 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 720.882
User time (sec): 649.051
System time (sec): 71.831
Elapsed time (sec): 722.883
Maximum memory used (kb): 1305424.
Average memory used (kb): N/A
Minor page faults: 400116
Major page faults: 0
Voluntary context switches: 13035