./iterations/neb0_image02_iter10_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 00:19:53
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 36 1.10 35 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 0.351 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 0.469- 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 1.73
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75
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 0.347- 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 0.369 0.470- 14 1.73 16 1.75 15 1.76
29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72
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 0.139- 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 0.537 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)
0.205063280 0.528743710 0.309829590
0.257053110 0.398598560 0.261011610
0.126844280 0.457467500 0.211097420
0.655093360 0.637062040 0.502803290
0.558532880 0.579414680 0.504118100
0.605166440 0.774237500 0.502740850
0.258999400 0.491773510 0.268111330
0.158366030 0.537210970 0.228853720
0.350528540 0.540976870 0.344112580
0.439631430 0.476412310 0.344778980
0.364893070 0.423864200 0.468536730
0.615604610 0.573254750 0.454951460
0.652749750 0.723752320 0.458034800
0.645890300 0.420653720 0.451272400
0.581124450 0.319140260 0.380855340
0.575827870 0.365091100 0.575352900
0.271610530 0.524828460 0.170270900
0.299036370 0.511972180 0.338959370
0.182868390 0.562964290 0.134565490
0.123054090 0.598374490 0.255795840
0.613288620 0.581578220 0.345310040
0.635356550 0.498527560 0.479227410
0.648418380 0.712992520 0.347486970
0.700331440 0.765156750 0.473613780
0.385255050 0.478045630 0.385694340
0.335708670 0.461580530 0.553917070
0.461614420 0.556090940 0.350993790
0.600634050 0.368522460 0.469679650
0.611197270 0.383932010 0.662876710
0.616028400 0.256573440 0.343568530
0.193489450 0.500098830 0.368283850
0.212949810 0.579551130 0.333984570
0.246107640 0.544947360 0.139455450
0.251905510 0.375551060 0.326805480
0.288768350 0.379506550 0.234269590
0.230289990 0.381453110 0.216332520
0.100336200 0.463695890 0.161029450
0.111311110 0.439742790 0.273299690
0.149272470 0.417679370 0.187478380
0.164392290 0.586127850 0.091373240
0.094670430 0.585981920 0.281859920
0.366866240 0.560903410 0.254269850
0.349353680 0.599743980 0.405101610
0.463665010 0.424058070 0.397406810
0.441775280 0.459123510 0.248097030
0.333389480 0.374676740 0.428253250
0.404328530 0.389550510 0.507801280
0.304109020 0.478101360 0.542975560
0.351696300 0.492020230 0.597884710
0.484510020 0.571123040 0.305098960
0.467451920 0.578357850 0.410817500
0.650984150 0.638650840 0.575894310
0.689175050 0.618368590 0.490378270
0.625633540 0.623902710 0.323448350
0.558653220 0.569489560 0.576231010
0.536519900 0.542449030 0.472272110
0.544085100 0.629354660 0.493166250
0.604403110 0.824649530 0.473293480
0.607210020 0.779746570 0.575685130
0.573099120 0.750067910 0.487516500
0.656476040 0.750393650 0.309539170
0.700705820 0.800157300 0.518242620
0.657465010 0.415595330 0.354562720
0.685121090 0.400280450 0.506158050
0.539280270 0.287306650 0.413775910
0.572870510 0.362127270 0.301340230
0.538728700 0.414519060 0.582227670
0.558744530 0.295685950 0.587700070
0.617702220 0.432563140 0.677847820
0.638180350 0.354793340 0.676050260
0.640646060 0.267622700 0.299374020
0.625584260 0.218790720 0.384804490
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)
0.20506328 0.52874371 0.30982959
0.25705311 0.39859856 0.26101161
0.12684428 0.45746750 0.21109742
0.65509336 0.63706204 0.50280329
0.55853288 0.57941468 0.50411810
0.60516644 0.77423750 0.50274085
0.25899940 0.49177351 0.26811133
0.15836603 0.53721097 0.22885372
0.35052854 0.54097687 0.34411258
0.43963143 0.47641231 0.34477898
0.36489307 0.42386420 0.46853673
0.61560461 0.57325475 0.45495146
0.65274975 0.72375232 0.45803480
0.64589030 0.42065372 0.45127240
0.58112445 0.31914026 0.38085534
0.57582787 0.36509110 0.57535290
0.27161053 0.52482846 0.17027090
0.29903637 0.51197218 0.33895937
0.18286839 0.56296429 0.13456549
0.12305409 0.59837449 0.25579584
0.61328862 0.58157822 0.34531004
0.63535655 0.49852756 0.47922741
0.64841838 0.71299252 0.34748697
0.70033144 0.76515675 0.47361378
0.38525505 0.47804563 0.38569434
0.33570867 0.46158053 0.55391707
0.46161442 0.55609094 0.35099379
0.60063405 0.36852246 0.46967965
0.61119727 0.38393201 0.66287671
0.61602840 0.25657344 0.34356853
0.19348945 0.50009883 0.36828385
0.21294981 0.57955113 0.33398457
0.24610764 0.54494736 0.13945545
0.25190551 0.37555106 0.32680548
0.28876835 0.37950655 0.23426959
0.23028999 0.38145311 0.21633252
0.10033620 0.46369589 0.16102945
0.11131111 0.43974279 0.27329969
0.14927247 0.41767937 0.18747838
0.16439229 0.58612785 0.09137324
0.09467043 0.58598192 0.28185992
0.36686624 0.56090341 0.25426985
0.34935368 0.59974398 0.40510161
0.46366501 0.42405807 0.39740681
0.44177528 0.45912351 0.24809703
0.33338948 0.37467674 0.42825325
0.40432853 0.38955051 0.50780128
0.30410902 0.47810136 0.54297556
0.35169630 0.49202023 0.59788471
0.48451002 0.57112304 0.30509896
0.46745192 0.57835785 0.41081750
0.65098415 0.63865084 0.57589431
0.68917505 0.61836859 0.49037827
0.62563354 0.62390271 0.32344835
0.55865322 0.56948956 0.57623101
0.53651990 0.54244903 0.47227211
0.54408510 0.62935466 0.49316625
0.60440311 0.82464953 0.47329348
0.60721002 0.77974657 0.57568513
0.57309912 0.75006791 0.48751650
0.65647604 0.75039365 0.30953917
0.70070582 0.80015730 0.51824262
0.65746501 0.41559533 0.35456272
0.68512109 0.40028045 0.50615805
0.53928027 0.28730665 0.41377591
0.57287051 0.36212727 0.30134023
0.53872870 0.41451906 0.58222767
0.55874453 0.29568595 0.58770007
0.61770222 0.43256314 0.67784782
0.63818035 0.35479334 0.67605026
0.64064606 0.26762270 0.29937402
0.62558426 0.21879072 0.38480449
position of ions in cartesian coordinates (Angst):
6.15189840 10.57487420 4.64744385
7.71159330 7.97197120 3.91517415
3.80532840 9.14935000 3.16646130
19.65280080 12.74124080 7.54204935
16.75598640 11.58829360 7.56177150
18.15499320 15.48475000 7.54111275
7.76998200 9.83547020 4.02166995
4.75098090 10.74421940 3.43280580
10.51585620 10.81953740 5.16168870
13.18894290 9.52824620 5.17168470
10.94679210 8.47728400 7.02805095
18.46813830 11.46509500 6.82427190
19.58249250 14.47504640 6.87052200
19.37670900 8.41307440 6.76908600
17.43373350 6.38280520 5.71283010
17.27483610 7.30182200 8.63029350
8.14831590 10.49656920 2.55406350
8.97109110 10.23944360 5.08439055
5.48605170 11.25928580 2.01848235
3.69162270 11.96748980 3.83693760
18.39865860 11.63156440 5.17965060
19.06069650 9.97055120 7.18841115
19.45255140 14.25985040 5.21230455
21.00994320 15.30313500 7.10420670
11.55765150 9.56091260 5.78541510
10.07126010 9.23161060 8.30875605
13.84843260 11.12181880 5.26490685
18.01902150 7.37044920 7.04519475
18.33591810 7.67864020 9.94315065
18.48085200 5.13146880 5.15352795
5.80468350 10.00197660 5.52425775
6.38849430 11.59102260 5.00976855
7.38322920 10.89894720 2.09183175
7.55716530 7.51102120 4.90208220
8.66305050 7.59013100 3.51404385
6.90869970 7.62906220 3.24498780
3.01008600 9.27391780 2.41544175
3.33933330 8.79485580 4.09949535
4.47817410 8.35358740 2.81217570
4.93176870 11.72255700 1.37059860
2.84011290 11.71963840 4.22789880
11.00598720 11.21806820 3.81404775
10.48061040 11.99487960 6.07652415
13.90995030 8.48116140 5.96110215
13.25325840 9.18247020 3.72145545
10.00168440 7.49353480 6.42379875
12.12985590 7.79101020 7.61701920
9.12327060 9.56202720 8.14463340
10.55088900 9.84040460 8.96827065
14.53530060 11.42246080 4.57648440
14.02355760 11.56715700 6.16226250
19.52952450 12.77301680 8.63841465
20.67525150 12.36737180 7.35567405
18.76900620 12.47805420 4.85172525
16.75959660 11.38979120 8.64346515
16.09559700 10.84898060 7.08408165
16.32255300 12.58709320 7.39749375
18.13209330 16.49299060 7.09940220
18.21630060 15.59493140 8.63527695
17.19297360 15.00135820 7.31274750
19.69428120 15.00787300 4.64308755
21.02117460 16.00314600 7.77363930
19.72395030 8.31190660 5.31844080
20.55363270 8.00560900 7.59237075
16.17840810 5.74613300 6.20663865
17.18611530 7.24254540 4.52010345
16.16186100 8.29038120 8.73341505
16.76233590 5.91371900 8.81550105
18.53106660 8.65126280 10.16771730
19.14541050 7.09586680 10.14075390
19.21938180 5.35245400 4.49061030
18.76752780 4.37581440 5.77206735
--------------------------------------------------------------------------------------------------------
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 1427 (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) : 0.1448147E+04 (-0.4419386E+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 = 13994.21189049
-Hartree energ DENC = -19512.50913460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78769779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00966490
eigenvalues EBANDS = -1103.20277859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.14729218 eV
energy without entropy = 1448.13762728 energy(sigma->0) = 1448.14407054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223653E+04 (-0.1146964E+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 = 13994.21189049
-Hartree energ DENC = -19512.50913460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78769779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05761670
eigenvalues EBANDS = -2326.90349745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.49452512 eV
energy without entropy = 224.43690842 energy(sigma->0) = 224.47531955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873721E+03 (-0.5842475E+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 = 13994.21189049
-Hartree energ DENC = -19512.50913460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78769779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03569565
eigenvalues EBANDS = -2914.25366638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87756485 eV
energy without entropy = -362.91326051 energy(sigma->0) = -362.88946340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059294E+02 (-0.7035663E+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 = 13994.21189049
-Hartree energ DENC = -19512.50913460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78769779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945167
eigenvalues EBANDS = -2984.85036405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47050651 eV
energy without entropy = -433.50995818 energy(sigma->0) = -433.48365707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584056E+01 (-0.1581476E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2865291 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -19512.50913460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78769779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03966582
eigenvalues EBANDS = -2986.43463396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05456227 eV
energy without entropy = -435.09422809 energy(sigma->0) = -435.06778421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597163E+02 (-0.1480210E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3923049 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -19941.26278731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09917325
PAW double counting = 10123.07998261 -9977.58907937
entropy T*S EENTRO = 0.05105408
eigenvalues EBANDS = -2531.91487653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08293718 eV
energy without entropy = -389.13399126 energy(sigma->0) = -389.09995521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475304E+01 (-0.1314783E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1011550 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20084.00856390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31168521
PAW double counting = 15016.72690086 -14871.95796617
entropy T*S EENTRO = 0.04035145
eigenvalues EBANDS = -2393.17363662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60763309 eV
energy without entropy = -385.64798454 energy(sigma->0) = -385.62108357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1458945E+01 (-0.2018296E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1945654 magnetization
Broyden mixing:
rms(total) = 0.43443E+00 rms(broyden)= 0.43435E+00
rms(prec ) = 0.45469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.2262 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20157.29793075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32010228
PAW double counting = 17245.95440471 -17101.39714194
entropy T*S EENTRO = 0.04634796
eigenvalues EBANDS = -2322.22806609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14868775 eV
energy without entropy = -384.19503571 energy(sigma->0) = -384.16413707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5434328E+00 (-0.1355947E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1746167 magnetization
Broyden mixing:
rms(total) = 0.13610E+00 rms(broyden)= 0.13591E+00
rms(prec ) = 0.15500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.3120 1.0556 1.0556 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20237.73568415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32489794
PAW double counting = 18855.93163931 -18711.66594953
entropy T*S EENTRO = 0.03584946
eigenvalues EBANDS = -2244.94960405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60525493 eV
energy without entropy = -383.64110440 energy(sigma->0) = -383.61720475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7045410E-01 (-0.4292687E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1576003 magnetization
Broyden mixing:
rms(total) = 0.11132E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.12798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.3089 1.1038 0.9931 0.6999 0.6999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20257.69327057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97799270
PAW double counting = 19003.63840059 -18859.36497854
entropy T*S EENTRO = 0.04065308
eigenvalues EBANDS = -2225.58719418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53480083 eV
energy without entropy = -383.57545391 energy(sigma->0) = -383.54835186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2693007E-01 (-0.1773792E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1551811 magnetization
Broyden mixing:
rms(total) = 0.80013E-01 rms(broyden)= 0.79828E-01
rms(prec ) = 0.96033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
2.2461 1.3424 0.9720 0.9720 0.6850 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20265.16277403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11934974
PAW double counting = 19006.73665000 -18862.43526293
entropy T*S EENTRO = 0.04093204
eigenvalues EBANDS = -2218.26036165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50787076 eV
energy without entropy = -383.54880280 energy(sigma->0) = -383.52151477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2006066E-01 (-0.5185382E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1587468 magnetization
Broyden mixing:
rms(total) = 0.62512E-01 rms(broyden)= 0.62409E-01
rms(prec ) = 0.78275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.0767 1.8936 1.1213 1.1213 0.8640 0.4471 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20276.57170275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28307668
PAW double counting = 18979.83011556 -18835.47936127
entropy T*S EENTRO = 0.04816535
eigenvalues EBANDS = -2207.05169975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48781010 eV
energy without entropy = -383.53597544 energy(sigma->0) = -383.50386521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2219909E-01 (-0.3626895E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1557049 magnetization
Broyden mixing:
rms(total) = 0.62629E-01 rms(broyden)= 0.62409E-01
rms(prec ) = 0.74948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.2650 2.2650 1.1086 1.1086 0.7835 0.7835 0.4742 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20292.70032656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57444802
PAW double counting = 18976.51224797 -18832.11561183
entropy T*S EENTRO = 0.05187891
eigenvalues EBANDS = -2191.24184360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46561101 eV
energy without entropy = -383.51748992 energy(sigma->0) = -383.48290398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1050112E-01 (-0.4886501E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1522953 magnetization
Broyden mixing:
rms(total) = 0.40629E-01 rms(broyden)= 0.40490E-01
rms(prec ) = 0.49486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.4097 2.4097 1.0667 1.0667 0.9811 0.9811 0.5111 0.5111 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20305.63062392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80199163
PAW double counting = 18976.03888483 -18831.62059476
entropy T*S EENTRO = 0.04873684
eigenvalues EBANDS = -2178.54710059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45510988 eV
energy without entropy = -383.50384672 energy(sigma->0) = -383.47135550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1989291E-02 (-0.1691312E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1509532 magnetization
Broyden mixing:
rms(total) = 0.39827E-01 rms(broyden)= 0.39729E-01
rms(prec ) = 0.49088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.6154 2.6154 1.0142 1.0142 1.0874 1.0874 0.8125 0.4652 0.4652 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20313.14693121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89172866
PAW double counting = 18958.44352180 -18814.01112261
entropy T*S EENTRO = 0.05229894
eigenvalues EBANDS = -2171.14019084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45709917 eV
energy without entropy = -383.50939811 energy(sigma->0) = -383.47453215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1970330E-02 (-0.1906541E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1507716 magnetization
Broyden mixing:
rms(total) = 0.28374E-01 rms(broyden)= 0.28195E-01
rms(prec ) = 0.34578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
3.1582 2.5209 1.1133 1.0879 1.0879 1.0841 1.0841 0.5860 0.5860 0.3966
0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20323.29743011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00508676
PAW double counting = 18935.30578716 -18790.85500309
entropy T*S EENTRO = 0.04914781
eigenvalues EBANDS = -2161.12025412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45906950 eV
energy without entropy = -383.50821731 energy(sigma->0) = -383.47545211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5609612E-02 (-0.4532357E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1490858 magnetization
Broyden mixing:
rms(total) = 0.19493E-01 rms(broyden)= 0.19459E-01
rms(prec ) = 0.24096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
3.5335 2.4894 1.2849 1.2849 0.9359 0.9359 0.9561 0.9561 0.5899 0.5899
0.4255 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20332.26912994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11885573
PAW double counting = 18931.25892369 -18786.80256530
entropy T*S EENTRO = 0.04880160
eigenvalues EBANDS = -2152.27316097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46467912 eV
energy without entropy = -383.51348071 energy(sigma->0) = -383.48094631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7819975E-02 (-0.4572918E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1492435 magnetization
Broyden mixing:
rms(total) = 0.14549E-01 rms(broyden)= 0.14467E-01
rms(prec ) = 0.17774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
3.9661 2.4551 1.1827 1.1827 1.3233 1.3233 1.0196 0.8266 0.8266 0.5673
0.5673 0.4311 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20338.07094804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15966354
PAW double counting = 18921.52859314 -18777.06817671
entropy T*S EENTRO = 0.05002897
eigenvalues EBANDS = -2146.52525608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47249909 eV
energy without entropy = -383.52252806 energy(sigma->0) = -383.48917541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9127335E-02 (-0.2111807E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1486663 magnetization
Broyden mixing:
rms(total) = 0.86709E-02 rms(broyden)= 0.86390E-02
rms(prec ) = 0.10940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
5.5065 2.4684 2.4684 1.1986 1.1986 1.1956 0.9175 0.9175 0.9937 0.5899
0.5899 0.6044 0.4416 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20343.36629883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18809587
PAW double counting = 18918.46221216 -18774.00009778
entropy T*S EENTRO = 0.04901875
eigenvalues EBANDS = -2141.26815269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48162642 eV
energy without entropy = -383.53064518 energy(sigma->0) = -383.49796601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1020903E-01 (-0.1394618E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1485834 magnetization
Broyden mixing:
rms(total) = 0.54028E-02 rms(broyden)= 0.53851E-02
rms(prec ) = 0.64301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
6.0601 2.7683 2.4036 1.2413 1.2413 0.9646 0.9646 1.1135 1.0314 1.0314
0.5799 0.5799 0.5810 0.4443 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20348.67161541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20595844
PAW double counting = 18915.90165021 -18771.43791286
entropy T*S EENTRO = 0.04961867
eigenvalues EBANDS = -2135.99313059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49183545 eV
energy without entropy = -383.54145413 energy(sigma->0) = -383.50837501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5367434E-02 (-0.5727263E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1486844 magnetization
Broyden mixing:
rms(total) = 0.39880E-02 rms(broyden)= 0.39781E-02
rms(prec ) = 0.46249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
6.2661 2.8611 2.4474 1.3523 1.3523 1.1633 1.1633 1.1661 0.9206 0.9206
0.3225 0.5907 0.5907 0.4400 0.5456 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20349.73850665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20194080
PAW double counting = 18917.30097083 -18772.83706050
entropy T*S EENTRO = 0.04961429
eigenvalues EBANDS = -2134.92775775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49720289 eV
energy without entropy = -383.54681718 energy(sigma->0) = -383.51374098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4253760E-02 (-0.1825786E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1484288 magnetization
Broyden mixing:
rms(total) = 0.44415E-02 rms(broyden)= 0.44385E-02
rms(prec ) = 0.50971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
6.7987 3.1376 2.3680 1.4463 1.4058 1.4058 1.0849 1.0849 0.9614 0.9614
0.8352 0.8352 0.5816 0.5816 0.5900 0.4435 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.20520373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19751322
PAW double counting = 18922.63533362 -18778.17174619
entropy T*S EENTRO = 0.04969822
eigenvalues EBANDS = -2134.46064787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50145665 eV
energy without entropy = -383.55115487 energy(sigma->0) = -383.51802272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2828522E-02 (-0.1510526E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483792 magnetization
Broyden mixing:
rms(total) = 0.13758E-02 rms(broyden)= 0.13599E-02
rms(prec ) = 0.17340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
7.6597 3.8949 2.3844 2.3844 1.2526 1.2526 1.1168 1.1168 0.9630 0.9630
1.1165 0.8599 0.7761 0.5852 0.5852 0.6068 0.3225 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.64212365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19193571
PAW double counting = 18924.43161538 -18779.96749949
entropy T*S EENTRO = 0.04944919
eigenvalues EBANDS = -2134.02125840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50428517 eV
energy without entropy = -383.55373436 energy(sigma->0) = -383.52076823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2536912E-02 (-0.1628451E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483871 magnetization
Broyden mixing:
rms(total) = 0.98177E-03 rms(broyden)= 0.97864E-03
rms(prec ) = 0.11245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
7.7687 4.1853 2.4806 2.4806 1.3306 1.1942 1.1942 0.9745 0.9745 1.0336
1.0336 0.9235 0.9235 0.5848 0.5848 0.6259 0.6259 0.4433 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.86487001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18600826
PAW double counting = 18926.43397778 -18781.96968948
entropy T*S EENTRO = 0.04946683
eigenvalues EBANDS = -2133.79531154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50682208 eV
energy without entropy = -383.55628891 energy(sigma->0) = -383.52331103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4115149E-03 (-0.1150635E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483406 magnetization
Broyden mixing:
rms(total) = 0.13496E-02 rms(broyden)= 0.13480E-02
rms(prec ) = 0.15032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
7.9820 4.4437 2.5581 2.5581 1.5052 1.5052 1.1644 1.1644 1.1087 1.1087
0.9571 0.9571 0.9686 0.7541 0.7541 0.5855 0.5855 0.6018 0.3225 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.91425257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18582573
PAW double counting = 18926.35464635 -18781.89037980
entropy T*S EENTRO = 0.04941532
eigenvalues EBANDS = -2133.74608471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50723360 eV
energy without entropy = -383.55664891 energy(sigma->0) = -383.52370537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5278491E-03 (-0.1999070E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483208 magnetization
Broyden mixing:
rms(total) = 0.72066E-03 rms(broyden)= 0.71997E-03
rms(prec ) = 0.82387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
8.1947 5.0466 2.6429 2.6429 1.7943 1.4038 1.2530 1.1643 1.1643 1.0377
1.0377 0.9546 0.9546 0.8713 0.8713 0.3225 0.4433 0.5854 0.5854 0.6075
0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.94371033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18467506
PAW double counting = 18925.11429041 -18780.65006242
entropy T*S EENTRO = 0.04946597
eigenvalues EBANDS = -2133.71601621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50776145 eV
energy without entropy = -383.55722741 energy(sigma->0) = -383.52425010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3150600E-03 (-0.1132367E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483135 magnetization
Broyden mixing:
rms(total) = 0.40167E-03 rms(broyden)= 0.40019E-03
rms(prec ) = 0.44688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
8.2440 5.1275 2.6286 2.6286 1.9898 1.1258 1.1258 1.2460 1.2460 1.2686
1.2686 0.9448 0.9448 0.3225 0.8844 0.4433 0.5854 0.5854 0.7779 0.7779
0.6059 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.98324021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18501693
PAW double counting = 18924.77324665 -18780.30920944
entropy T*S EENTRO = 0.04947948
eigenvalues EBANDS = -2133.67696599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50807651 eV
energy without entropy = -383.55755599 energy(sigma->0) = -383.52456967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6968406E-04 (-0.2291829E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1483278 magnetization
Broyden mixing:
rms(total) = 0.32304E-03 rms(broyden)= 0.32242E-03
rms(prec ) = 0.36813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
8.3334 5.2188 2.6988 2.6988 1.9771 1.5272 1.2537 1.2537 1.2581 1.2581
1.1364 0.9505 0.9505 0.9714 0.9714 0.3225 0.9002 0.4433 0.5854 0.5854
0.8267 0.7359 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20350.99610902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18495425
PAW double counting = 18924.61868973 -18780.15466262
entropy T*S EENTRO = 0.04947970
eigenvalues EBANDS = -2133.66409432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50814619 eV
energy without entropy = -383.55762589 energy(sigma->0) = -383.52463942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9489974E-04 (-0.2411541E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1483426 magnetization
Broyden mixing:
rms(total) = 0.21753E-03 rms(broyden)= 0.21745E-03
rms(prec ) = 0.25248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
8.5728 5.6968 3.2629 2.4534 2.1110 1.7272 1.4639 1.1962 1.1962 1.2220
1.2220 1.1024 1.1024 0.9382 0.9382 0.9118 0.9118 0.3225 0.4433 0.5854
0.5854 0.7987 0.7386 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20351.01302080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18487072
PAW double counting = 18924.31580113 -18779.85172861
entropy T*S EENTRO = 0.04947830
eigenvalues EBANDS = -2133.64723791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50824109 eV
energy without entropy = -383.55771939 energy(sigma->0) = -383.52473386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5516229E-04 (-0.1982562E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1483426 magnetization
Broyden mixing:
rms(total) = 0.16902E-03 rms(broyden)= 0.16865E-03
rms(prec ) = 0.18805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
8.6370 5.9274 3.4286 2.3848 2.3848 1.7155 1.2833 1.2833 1.3485 1.3485
1.2395 1.2395 0.9495 0.9495 0.9991 0.9991 0.3225 0.4433 0.5854 0.5854
0.8440 0.8440 0.8242 0.7315 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20351.02692029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18497605
PAW double counting = 18924.29031255 -18779.82621535
entropy T*S EENTRO = 0.04946764
eigenvalues EBANDS = -2133.63351292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50829625 eV
energy without entropy = -383.55776389 energy(sigma->0) = -383.52478547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1985873E-04 (-0.6888383E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1483395 magnetization
Broyden mixing:
rms(total) = 0.13438E-03 rms(broyden)= 0.13415E-03
rms(prec ) = 0.15310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
8.6969 6.3022 3.8220 2.5330 2.5330 1.8162 1.8162 1.3740 1.3740 1.1497
1.1497 1.1820 1.1139 1.1139 0.9519 0.9519 0.9441 0.9441 0.3225 0.4433
0.5854 0.5854 0.8083 0.8083 0.6064 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20351.03149425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18503929
PAW double counting = 18924.39741188 -18779.93331406
entropy T*S EENTRO = 0.04947602
eigenvalues EBANDS = -2133.62903109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50831611 eV
energy without entropy = -383.55779213 energy(sigma->0) = -383.52480812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1950973E-04 (-0.7066977E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1483352 magnetization
Broyden mixing:
rms(total) = 0.68883E-04 rms(broyden)= 0.68776E-04
rms(prec ) = 0.79952E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
8.8226 6.5740 4.2746 2.5522 2.5522 1.7900 1.7900 1.5537 1.5537 1.1282
1.1282 1.1856 1.1856 0.9486 0.9486 1.0120 1.0120 0.3225 1.0269 0.4433
0.5854 0.5854 0.8701 0.8701 0.8726 0.6063 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20351.03565676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18507260
PAW double counting = 18924.47461228 -18780.01051923
entropy T*S EENTRO = 0.04947612
eigenvalues EBANDS = -2133.62491671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50833562 eV
energy without entropy = -383.55781174 energy(sigma->0) = -383.52482766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8147210E-05 (-0.3035726E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1483352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.21189049
-Hartree energ DENC = -20351.03822308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18502015
PAW double counting = 18924.45532920 -18779.99122401
entropy T*S EENTRO = 0.04947076
eigenvalues EBANDS = -2133.62231287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50834377 eV
energy without entropy = -383.55781453 energy(sigma->0) = -383.52483402
--------------------------------------------------------------------------------------------------------
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 -57.5885 2 -57.4221 3 -57.9701 4 -57.6506 5 -57.5690
6 -58.0255 7 -93.0689 8 -93.5252 9 -93.0570 10 -92.7910
11 -92.7790 12 -93.1762 13 -93.5794 14 -93.1356 15 -92.8352
16 -92.8030 17 -79.3687 18 -79.7130 19 -80.4338 20 -80.2506
21 -79.5030 22 -79.8084 23 -80.4961 24 -80.3036 25 -71.9839
26 -72.2310 27 -72.2561 28 -71.9491 29 -72.1658 30 -72.3284
31 -41.7079 32 -41.6143 33 -43.4138 34 -41.2195 35 -41.1726
36 -41.2803 37 -41.7670 38 -41.8006 39 -41.7361 40 -44.7553
41 -44.6908 42 -39.7690 43 -39.7491 44 -39.7019 45 -39.7777
46 -39.7165 47 -39.8112 48 -42.9271 49 -42.9410 50 -42.9181
51 -42.9747 52 -41.7672 53 -41.6816 54 -43.5396 55 -41.3830
56 -41.3203 57 -41.4609 58 -41.8196 59 -41.8499 60 -41.7975
61 -44.8172 62 -44.7509 63 -39.9255 64 -39.8249 65 -39.8496
66 -39.8322 67 -39.7491 68 -39.8130 69 -42.9072 70 -42.9183
71 -43.0462 72 -43.0557
E-fermi : -5.1923 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0609 2.00000
2 -25.0104 2.00000
3 -24.5192 2.00000
4 -24.4544 2.00000
5 -24.1555 2.00000
6 -24.0621 2.00000
7 -23.6466 2.00000
8 -23.5296 2.00000
9 -20.5272 2.00000
10 -20.5161 2.00000
11 -20.3273 2.00000
12 -20.3245 2.00000
13 -19.5709 2.00000
14 -19.5451 2.00000
15 -17.2972 2.00000
16 -17.2308 2.00000
17 -16.8053 2.00000
18 -16.7023 2.00000
19 -16.4001 2.00000
20 -16.2776 2.00000
21 -13.7133 2.00000
22 -13.5963 2.00000
23 -13.3721 2.00000
24 -13.2349 2.00000
25 -12.8143 2.00000
26 -12.7730 2.00000
27 -12.5665 2.00000
28 -12.5138 2.00000
29 -12.2708 2.00000
30 -12.1417 2.00000
31 -11.7043 2.00000
32 -11.6285 2.00000
33 -11.4512 2.00000
34 -11.3565 2.00000
35 -11.3107 2.00000
36 -11.3069 2.00000
37 -10.5631 2.00000
38 -10.5221 2.00000
39 -10.2454 2.00000
40 -10.1797 2.00000
41 -10.0101 2.00000
42 -9.9267 2.00000
43 -9.8549 2.00000
44 -9.7869 2.00000
45 -9.6653 2.00000
46 -9.6349 2.00000
47 -9.5551 2.00000
48 -9.4965 2.00000
49 -9.4569 2.00000
50 -9.3911 2.00000
51 -9.2758 2.00000
52 -9.1753 2.00000
53 -9.1556 2.00000
54 -9.0987 2.00000
55 -9.0830 2.00000
56 -8.9495 2.00000
57 -8.8023 2.00000
58 -8.7226 2.00000
59 -8.6450 2.00000
60 -8.6323 2.00000
61 -8.4772 2.00000
62 -8.4491 2.00000
63 -8.2279 2.00000
64 -8.1914 2.00000
65 -8.1077 2.00000
66 -8.0773 2.00000
67 -7.9312 2.00000
68 -7.9309 2.00000
69 -7.8582 2.00000
70 -7.7949 2.00000
71 -7.5424 2.00000
72 -7.4722 2.00000
73 -7.4327 2.00000
74 -7.3540 2.00000
75 -7.1983 2.00000
76 -7.1080 2.00000
77 -7.0758 2.00000
78 -7.0409 2.00000
79 -6.8750 2.00000
80 -6.8590 2.00000
81 -6.7693 2.00000
82 -6.7354 2.00000
83 -6.7097 2.00000
84 -6.5677 2.00000
85 -6.0994 2.00000
86 -6.0451 2.00000
87 -5.9575 2.00000
88 -5.9001 2.00001
89 -5.4014 2.05841
90 -5.3863 2.04346
91 -5.3562 1.98969
92 -5.3292 1.90843
93 -0.8343 -0.00000
94 -0.7667 -0.00000
95 -0.3741 -0.00000
96 -0.3366 -0.00000
97 -0.2049 -0.00000
98 -0.1085 -0.00000
99 -0.0583 -0.00000
100 -0.0378 -0.00000
101 0.1430 0.00000
102 0.2418 0.00000
103 0.2851 0.00000
104 0.3364 0.00000
105 0.3766 0.00000
106 0.4070 0.00000
107 0.5142 0.00000
108 0.5235 0.00000
109 0.5458 0.00000
110 0.6037 0.00000
111 0.6381 0.00000
112 0.6618 0.00000
113 0.6750 0.00000
114 0.7006 0.00000
115 0.7516 0.00000
116 0.7662 0.00000
117 0.8007 0.00000
118 0.8177 0.00000
119 0.8319 0.00000
120 0.8465 0.00000
121 0.9064 0.00000
122 0.9206 0.00000
123 0.9233 0.00000
124 1.0394 0.00000
125 1.0508 0.00000
126 1.0824 0.00000
127 1.0976 0.00000
128 1.1121 0.00000
129 1.1471 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.46890 3707.52939 5241.20072 606.85662 -453.77374 1364.89167
Hartree 7036.83688 5837.08707 7477.11662 508.44027 -380.70386 1321.86119
E(xc) -723.83828 -724.07443 -723.88878 0.28534 -0.29525 -0.08436
Local -14074.13902-11533.62755-14685.30010 -1107.25766 812.73796 -2688.87143
n-local -65.34112 -63.01001 -64.63859 -0.14595 -0.34672 -1.63030
augment 10.97267 10.21103 10.06908 -0.35803 1.47124 -0.03144
Kinetic 2746.18096 2742.16699 2721.53895 -7.69625 20.84159 3.57054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0962660 -10.9547779 -11.1393580 0.1243300 -0.0687759 -0.2941258
in kB -1.9753540 -1.9501663 -1.9830252 0.0221332 -0.0122435 -0.0523602
external PRESSURE = -1.9695152 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 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.330E+01 -.184E-04 -.353E-04 0.556E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.313E+00 -.306E+01 -.258E+00 0.148E-04 -.270E-04 0.213E-05
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 0.168E-04 0.275E-04 0.132E-04
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.138E+00 0.259E+01 0.411E-05 -.555E-04 0.445E-05
0.832E+02 -.549E+02 -.884E+02 -.803E+02 0.543E+02 0.872E+02 -.284E+01 0.577E+00 0.124E+01 0.159E-03 -.516E-04 0.139E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 0.426E-04 -.972E-04 0.838E-04
0.802E+02 0.545E+02 -.179E+01 -.824E+02 -.563E+02 0.171E+00 0.217E+01 0.183E+01 0.160E+01 -.320E-04 -.484E-04 -.535E-05
0.114E+03 0.231E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.137E+00 0.285E+01 -.161E+01 -.130E-05 -.558E-04 0.226E-04
-.290E+02 -.159E+03 0.262E+02 0.306E+02 0.162E+03 -.274E+02 -.167E+01 -.250E+01 0.120E+01 -.151E-03 -.416E-04 0.969E-04
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-.274E+02 -.485E+02 -.468E+02 0.257E+02 0.513E+02 0.472E+02 0.174E+01 -.278E+01 -.398E+00 0.116E-03 -.811E-04 0.389E-04
-.388E+02 -.873E+02 -.564E+02 0.367E+02 0.869E+02 0.590E+02 0.205E+01 0.388E+00 -.265E+01 -.368E-04 -.899E-04 0.944E-05
-.204E+03 0.101E+03 0.506E+02 0.206E+03 -.103E+03 -.520E+02 -.189E+01 0.222E+01 0.147E+01 0.425E-05 -.107E-03 0.127E-03
0.575E+02 0.968E+02 0.863E+02 -.593E+02 -.972E+02 -.880E+02 0.178E+01 0.586E+00 0.177E+01 0.657E-04 0.522E-04 0.146E-03
0.806E+02 0.108E+03 -.100E+03 -.820E+02 -.108E+03 0.102E+03 0.152E+01 0.261E+00 -.144E+01 0.277E-03 0.332E-04 0.188E-03
-.911E+02 -.651E+02 0.260E+03 0.127E+03 0.624E+02 -.270E+03 -.360E+02 0.270E+01 0.104E+02 -.202E-04 -.979E-04 -.704E-05
0.689E+02 -.556E+02 -.104E+03 -.757E+02 0.527E+02 0.121E+03 0.684E+01 0.294E+01 -.176E+02 0.122E-06 -.939E-04 0.110E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.881E+01 -.165E+01 0.302E-04 -.133E-03 0.858E-05
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 0.284E-04 -.110E-03 0.125E-03
-.246E+02 0.248E+02 0.290E+03 0.933E+01 -.535E+02 -.308E+03 0.152E+02 0.288E+02 0.186E+02 0.227E-03 -.946E-04 0.192E-04
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-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.446E+01 -.263E+02 0.139E+02 0.234E+02 -.969E-04 -.191E-03 0.304E-04
-.142E+02 0.489E+02 -.588E+01 0.140E+02 -.506E+02 0.625E+01 0.129E+00 0.165E+01 -.348E+00 -.358E-03 -.185E-03 0.261E-03
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.112E+01 0.153E+02 -.312E+01 -.382E-04 -.942E-04 0.104E-03
-.476E+01 -.120E+03 0.631E+02 -.892E+01 0.120E+03 -.678E+02 0.137E+02 -.100E+00 0.463E+01 0.265E-03 -.155E-03 0.144E-03
-.324E+02 0.126E+03 0.569E+00 0.314E+02 -.127E+03 -.381E+00 0.965E+00 0.668E+00 -.385E+00 0.128E-03 0.392E-04 0.311E-03
-.624E+02 0.774E+02 -.208E+03 0.489E+02 -.827E+02 0.214E+03 0.133E+02 0.530E+01 -.586E+01 -.951E-04 -.496E-04 -.339E-04
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.607E-05 0.121E-05 0.179E-04
0.822E+01 -.737E+02 -.428E+02 -.709E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.864E-05 -.134E-04 0.187E-04
0.445E+02 -.463E+02 0.774E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.331E-05 -.173E-04 -.327E-05
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.771E-05 -.542E-05 0.391E-05
-.371E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 0.989E-06 -.141E-04 0.482E-06
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.989E-05 -.672E-05 -.296E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.140E-04 0.184E-05 0.875E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.755E-05 0.138E-04 0.164E-05
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.331E-05 0.179E-04 0.422E-05
0.634E+02 -.602E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.565E+01 0.770E-05 -.215E-04 -.348E-05
0.112E+03 0.348E+00 -.449E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.846E-05 -.153E-04 0.286E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.864E+00 0.287E+01 -.382E-04 -.949E-05 -.115E-04
0.700E+01 -.626E+02 -.270E+02 -.706E+01 0.651E+02 0.289E+02 0.643E-01 -.246E+01 -.190E+01 -.317E-04 -.183E-04 0.328E-04
-.154E+02 0.411E+02 -.855E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 0.384E-05 -.803E-04 0.353E-04
-.812E+01 0.226E+02 0.557E+02 0.824E+01 -.233E+02 -.587E+02 -.121E+00 0.729E+00 0.300E+01 -.204E-04 -.612E-04 -.514E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.267E+00 0.194E+01 0.204E+01 0.124E+01 0.240E-05 0.154E-04 0.310E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.408E-04 0.686E-05 0.198E-04
0.853E+02 -.193E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.675E+01 -.225E+01 0.112E+01 0.777E-04 -.310E-04 0.281E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.484E-04 -.566E-04 -.455E-04
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.409E+02 -.727E+02 -.479E+01 -.217E+01 0.491E+01 0.170E-03 0.639E-04 -.159E-03
-.343E+01 -.541E+02 -.595E+02 0.458E+01 0.573E+02 0.659E+02 -.117E+01 -.322E+01 -.634E+01 0.427E-04 0.907E-04 0.218E-03
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.546E+00 -.107E+00 -.523E+01 -.412E-05 -.880E-05 0.139E-04
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.490E+01 0.181E+01 0.843E+00 -.824E-05 -.182E-04 -.432E-05
-.356E+02 -.624E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.688E+01 0.289E+01 0.300E-04 0.220E-05 -.116E-04
0.154E+02 -.369E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.329E-01 0.997E+00 -.529E+01 0.214E-04 -.212E-04 0.498E-04
0.442E+02 0.251E+02 0.650E+01 -.474E+02 -.288E+02 -.883E+01 0.325E+01 0.365E+01 0.234E+01 0.506E-04 -.298E-04 0.475E-04
0.414E+02 -.642E+02 -.976E+01 -.435E+02 0.690E+02 0.898E+01 0.213E+01 -.482E+01 0.783E+00 0.246E-04 0.167E-04 0.340E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 0.594E-05 -.402E-04 0.242E-04
0.448E+01 -.351E+02 -.734E+02 -.426E+01 0.357E+02 0.788E+02 -.229E+00 -.555E+00 -.532E+01 0.370E-05 -.200E-04 0.206E-04
0.623E+02 -.143E+02 -.393E+00 -.670E+02 0.120E+02 -.711E+00 0.474E+01 0.232E+01 0.111E+01 0.244E-04 -.105E-04 0.229E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.916E+02 -.206E+01 -.627E+01 0.504E+01 0.522E-05 -.325E-04 -.162E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.963E+02 0.768E+02 -.346E+00 -.606E+01 -.569E+01 -.128E-04 0.136E-05 0.453E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.731E+00 0.156E+00 0.298E+01 0.106E-04 -.283E-05 0.270E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.837E+00 -.170E+01 -.332E-04 -.122E-04 0.117E-04
0.379E+02 0.429E+02 -.405E+00 -.405E+02 -.442E+02 0.139E+01 0.263E+01 0.133E+01 -.980E+00 0.947E-05 0.477E-05 0.261E-04
0.765E+01 0.868E+00 0.517E+02 -.819E+01 0.912E+00 -.542E+02 0.545E+00 -.179E+01 0.248E+01 0.199E-04 -.145E-05 0.189E-04
0.385E+02 -.324E+01 -.271E+02 -.408E+02 0.526E+01 0.273E+02 0.231E+01 -.202E+01 -.219E+00 0.699E-04 -.340E-04 0.313E-04
0.191E+02 0.565E+02 -.249E+02 -.202E+02 -.594E+02 0.253E+02 0.109E+01 0.286E+01 -.415E+00 0.488E-04 0.523E-04 -.102E-05
-.275E+02 -.580E+02 -.548E+02 0.288E+02 0.648E+02 0.565E+02 -.131E+01 -.687E+01 -.167E+01 -.344E-04 -.160E-03 -.525E-04
-.751E+02 0.571E+02 -.447E+02 0.808E+02 -.613E+02 0.461E+02 -.567E+01 0.416E+01 -.148E+01 -.133E-03 0.957E-04 -.621E-04
-.699E+02 0.115E+02 0.647E+02 0.751E+02 -.993E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.596E-05 0.255E-04 0.380E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 -.518E-05 0.520E-04 0.137E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.591E+02 -.326E+02 0.249E-12 -.213E-12 -.298E-12 -.394E+02 0.590E+02 0.327E+02 0.523E-03 -.267E-02 0.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15190 10.57487 4.64744 0.009821 -0.002946 -0.005022
7.71159 7.97197 3.91517 0.002865 -0.013738 0.005443
3.80533 9.14935 3.16646 0.001969 0.002878 0.001759
19.65280 12.74124 7.54205 0.007362 0.023906 0.005894
16.75599 11.58829 7.56177 0.007016 0.003631 -0.003069
18.15499 15.48475 7.54111 -0.002850 -0.003581 -0.001530
7.76998 9.83547 4.02167 0.008894 -0.008906 -0.020685
4.75098 10.74422 3.43281 -0.000379 -0.006809 0.005514
10.51586 10.81954 5.16169 -0.034614 -0.034463 -0.006516
13.18894 9.52825 5.17168 0.018144 -0.002565 0.012768
10.94679 8.47728 7.02805 -0.014214 -0.017535 -0.013354
18.46814 11.46509 6.82427 0.012593 -0.006335 0.007649
19.58249 14.47505 6.87052 -0.026822 -0.010547 -0.026800
19.37671 8.41307 6.76909 0.069029 0.022149 0.051477
17.43373 6.38281 5.71283 -0.043024 0.096123 0.046442
17.27484 7.30182 8.63029 0.122802 0.048513 0.305151
8.14832 10.49657 2.55406 0.002958 -0.004878 -0.001935
8.97109 10.23944 5.08439 0.013523 0.009916 0.006115
5.48605 11.25929 2.01848 -0.006893 0.004274 -0.014088
3.69162 11.96749 3.83694 -0.008731 0.000013 0.007089
18.39866 11.63156 5.17965 -0.014601 -0.005967 0.005661
19.06070 9.97055 7.18841 -0.004738 0.011809 -0.011742
19.45255 14.25985 5.21230 0.005266 0.011832 0.012336
21.00994 15.30314 7.10421 0.014240 -0.008133 -0.018001
11.55765 9.56091 5.78542 -0.012143 -0.000999 0.014511
10.07126 9.23161 8.30876 0.010598 0.004315 0.009658
13.84843 11.12182 5.26491 0.017019 0.014997 -0.026870
18.01902 7.37045 7.04519 -0.011807 -0.071079 -0.196538
18.33592 7.67864 9.94315 -0.140816 -0.025916 -0.140076
18.48085 5.13147 5.15353 0.024983 -0.058562 0.000618
5.80468 10.00198 5.52426 -0.005942 0.000759 0.007244
6.38849 11.59102 5.00977 -0.002164 0.009907 0.000659
7.38323 10.89895 2.09183 -0.001068 -0.000449 -0.001412
7.55717 7.51102 4.90208 -0.005049 -0.004086 0.009138
8.66305 7.59013 3.51404 -0.003344 0.006673 0.001289
6.90870 7.62906 3.24499 -0.005595 0.004899 -0.003696
3.01009 9.27392 2.41544 -0.000150 -0.000990 0.000420
3.33933 8.79486 4.09950 -0.002991 0.000429 -0.004455
4.47817 8.35359 2.81218 -0.006322 0.001436 0.001312
4.93177 11.72256 1.37060 -0.000948 -0.001467 0.003694
2.84011 11.71964 4.22790 0.003347 -0.000549 0.000602
11.00599 11.21807 3.81405 0.011937 0.011013 -0.016553
10.48061 11.99488 6.07652 0.001431 0.023914 0.020132
13.90995 8.48116 5.96110 -0.000830 -0.007569 -0.003054
13.25326 9.18247 3.72146 -0.003383 -0.010268 -0.024841
10.00168 7.49353 6.42380 0.013176 0.009496 0.001197
12.12986 7.79101 7.61702 0.006404 0.002033 0.000356
9.12327 9.56203 8.14463 -0.015985 -0.002853 -0.010413
10.55089 9.84040 8.96827 0.000085 0.002912 0.003644
14.53530 11.42246 4.57648 -0.004292 -0.011526 -0.010210
14.02356 11.56716 6.16226 -0.012147 0.002543 0.020631
19.52952 12.77302 8.63841 0.001412 -0.002841 -0.001290
20.67525 12.36737 7.35567 0.007610 -0.000665 -0.004553
18.76901 12.47805 4.85173 0.000225 0.003560 0.001003
16.75960 11.38979 8.64347 -0.000192 0.001575 0.019318
16.09560 10.84898 7.08408 0.000527 -0.011795 0.006423
16.32255 12.58709 7.39749 -0.000281 0.001161 0.002927
18.13209 16.49299 7.09940 0.002209 0.000726 0.002692
18.21630 15.59493 8.63528 -0.000787 0.005402 -0.000712
17.19297 15.00136 7.31275 0.003485 0.003154 0.003308
19.69428 15.00787 4.64309 -0.001404 -0.010465 0.007389
21.02117 16.00315 7.77364 -0.000184 0.019983 0.016854
19.72395 8.31191 5.31844 -0.008436 -0.003354 -0.003778
20.55363 8.00561 7.59237 -0.015986 0.006611 -0.017900
16.17841 5.74613 6.20664 0.011256 0.006316 0.001322
17.18612 7.24255 4.52010 0.009534 -0.006897 0.018422
16.16186 8.29038 8.73342 -0.021371 0.000746 -0.006800
16.76234 5.91372 8.81550 -0.004996 -0.011143 -0.013010
18.53107 8.65126 10.16772 0.002512 -0.014830 -0.005705
19.14541 7.09587 10.14075 0.014546 0.001399 -0.000172
19.21938 5.35245 4.49061 0.014555 0.005918 -0.023374
18.76753 4.37581 5.77207 -0.007852 -0.002213 -0.009906
-----------------------------------------------------------------------------------
total drift: -0.013924 -0.017199 0.026863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5083437683 eV
energy without entropy= -383.5578145277 energy(sigma->0) = -383.52483402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.984 0.239 1.902
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 1.948
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.213
28 0.975 2.197 0.006 3.178
29 0.961 2.237 0.014 3.212
30 0.964 2.234 0.014 3.212
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 0.155
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
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 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): 732.406
User time (sec): 657.717
System time (sec): 74.689
Elapsed time (sec): 733.586
Maximum memory used (kb): 1305124.
Average memory used (kb): N/A
Minor page faults: 390115
Major page faults: 0
Voluntary context switches: 12171