./iterations/neb0_image05_iter26_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:37:30
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.360- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.566- 5 1.10
56 0.531 0.543 0.462- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.01
70 0.630 0.356 0.663- 29 1.01
71 0.633 0.269 0.286- 30 1.02
72 0.618 0.220 0.372- 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)
0.213004970 0.527277510 0.322563310
0.264925120 0.397059460 0.273806880
0.134749890 0.455993930 0.223862610
0.647668200 0.638824340 0.489993680
0.551875410 0.581226560 0.493803290
0.597305300 0.775693000 0.489938450
0.266920370 0.490246690 0.280801190
0.166308620 0.535705190 0.241586070
0.358307460 0.539528310 0.356863750
0.446980300 0.474700300 0.356455130
0.372642960 0.422275050 0.481455390
0.608348260 0.575073800 0.442882100
0.644916420 0.725371790 0.445127320
0.638072180 0.422063660 0.438502530
0.573171970 0.320611900 0.368079700
0.567925120 0.366514700 0.562913470
0.279487150 0.523176630 0.182865800
0.306788790 0.510615560 0.351748140
0.190745810 0.561656850 0.147314600
0.130939950 0.596756270 0.268677210
0.605008870 0.583199630 0.333183140
0.627594070 0.499979860 0.466449280
0.640539800 0.714442710 0.334683300
0.692525840 0.766680770 0.460783530
0.392867550 0.476379930 0.398534350
0.343544190 0.460146000 0.566820610
0.467503220 0.555418620 0.360418880
0.592761210 0.369970360 0.456810090
0.603453250 0.385433060 0.649947550
0.608048140 0.257956250 0.330640640
0.201374470 0.498666950 0.381022650
0.220854250 0.578121930 0.346687890
0.254022940 0.543475510 0.152172940
0.259766060 0.374028000 0.339622120
0.296647920 0.378015560 0.247052950
0.238151050 0.380019850 0.229080830
0.108240500 0.462269340 0.173821770
0.119201840 0.438316570 0.286067290
0.157132670 0.416161770 0.200248480
0.172213850 0.584732750 0.104113580
0.102545630 0.584395040 0.294719190
0.374723490 0.559464270 0.267037410
0.357238670 0.598351850 0.417992420
0.471569370 0.423117300 0.409842960
0.449512470 0.456776160 0.259854120
0.341248750 0.373161750 0.441025840
0.412226110 0.388111220 0.520485230
0.311955320 0.476665130 0.555707300
0.359574740 0.490638200 0.610711530
0.492040290 0.569060860 0.317093330
0.472855590 0.577160920 0.420864820
0.643169570 0.640090570 0.563011870
0.681683460 0.620061690 0.477596730
0.617636730 0.625216960 0.310789150
0.551611820 0.571637130 0.565907530
0.531064660 0.542925990 0.461819750
0.536677770 0.630630240 0.481205660
0.596532160 0.826106450 0.460515960
0.599345960 0.781230240 0.562881200
0.565223800 0.751561880 0.474759940
0.648596430 0.751802080 0.296702770
0.692848450 0.801640480 0.505446640
0.649575920 0.417111400 0.341840250
0.677267640 0.401819810 0.493424230
0.531416510 0.288778010 0.401091010
0.565002260 0.363560730 0.288720230
0.530785110 0.415989700 0.569714990
0.550864870 0.297117750 0.574919830
0.609742280 0.433842220 0.665045920
0.630184880 0.356322310 0.663239050
0.632760360 0.269080330 0.286484310
0.617660780 0.220087400 0.371954490
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)
0.21300497 0.52727751 0.32256331
0.26492512 0.39705946 0.27380688
0.13474989 0.45599393 0.22386261
0.64766820 0.63882434 0.48999368
0.55187541 0.58122656 0.49380329
0.59730530 0.77569300 0.48993845
0.26692037 0.49024669 0.28080119
0.16630862 0.53570519 0.24158607
0.35830746 0.53952831 0.35686375
0.44698030 0.47470030 0.35645513
0.37264296 0.42227505 0.48145539
0.60834826 0.57507380 0.44288210
0.64491642 0.72537179 0.44512732
0.63807218 0.42206366 0.43850253
0.57317197 0.32061190 0.36807970
0.56792512 0.36651470 0.56291347
0.27948715 0.52317663 0.18286580
0.30678879 0.51061556 0.35174814
0.19074581 0.56165685 0.14731460
0.13093995 0.59675627 0.26867721
0.60500887 0.58319963 0.33318314
0.62759407 0.49997986 0.46644928
0.64053980 0.71444271 0.33468330
0.69252584 0.76668077 0.46078353
0.39286755 0.47637993 0.39853435
0.34354419 0.46014600 0.56682061
0.46750322 0.55541862 0.36041888
0.59276121 0.36997036 0.45681009
0.60345325 0.38543306 0.64994755
0.60804814 0.25795625 0.33064064
0.20137447 0.49866695 0.38102265
0.22085425 0.57812193 0.34668789
0.25402294 0.54347551 0.15217294
0.25976606 0.37402800 0.33962212
0.29664792 0.37801556 0.24705295
0.23815105 0.38001985 0.22908083
0.10824050 0.46226934 0.17382177
0.11920184 0.43831657 0.28606729
0.15713267 0.41616177 0.20024848
0.17221385 0.58473275 0.10411358
0.10254563 0.58439504 0.29471919
0.37472349 0.55946427 0.26703741
0.35723867 0.59835185 0.41799242
0.47156937 0.42311730 0.40984296
0.44951247 0.45677616 0.25985412
0.34124875 0.37316175 0.44102584
0.41222611 0.38811122 0.52048523
0.31195532 0.47666513 0.55570730
0.35957474 0.49063820 0.61071153
0.49204029 0.56906086 0.31709333
0.47285559 0.57716092 0.42086482
0.64316957 0.64009057 0.56301187
0.68168346 0.62006169 0.47759673
0.61763673 0.62521696 0.31078915
0.55161182 0.57163713 0.56590753
0.53106466 0.54292599 0.46181975
0.53667777 0.63063024 0.48120566
0.59653216 0.82610645 0.46051596
0.59934596 0.78123024 0.56288120
0.56522380 0.75156188 0.47475994
0.64859643 0.75180208 0.29670277
0.69284845 0.80164048 0.50544664
0.64957592 0.41711140 0.34184025
0.67726764 0.40181981 0.49342423
0.53141651 0.28877801 0.40109101
0.56500226 0.36356073 0.28872023
0.53078511 0.41598970 0.56971499
0.55086487 0.29711775 0.57491983
0.60974228 0.43384222 0.66504592
0.63018488 0.35632231 0.66323905
0.63276036 0.26908033 0.28648431
0.61766078 0.22008740 0.37195449
position of ions in cartesian coordinates (Angst):
6.39014910 10.54555020 4.83844965
7.94775360 7.94118920 4.10710320
4.04249670 9.11987860 3.35793915
19.43004600 12.77648680 7.34990520
16.55626230 11.62453120 7.40704935
17.91915900 15.51386000 7.34907675
8.00761110 9.80493380 4.21201785
4.98925860 10.71410380 3.62379105
10.74922380 10.79056620 5.35295625
13.40940900 9.49400600 5.34682695
11.17928880 8.44550100 7.22183085
18.25044780 11.50147600 6.64323150
19.34749260 14.50743580 6.67690980
19.14216540 8.44127320 6.57753795
17.19515910 6.41223800 5.52119550
17.03775360 7.33029400 8.44370205
8.38461450 10.46353260 2.74298700
9.20366370 10.21231120 5.27622210
5.72237430 11.23313700 2.20971900
3.92819850 11.93512540 4.03015815
18.15026610 11.66399260 4.99774710
18.82782210 9.99959720 6.99673920
19.21619400 14.28885420 5.02024950
20.77577520 15.33361540 6.91175295
11.78602650 9.52759860 5.97801525
10.30632570 9.20292000 8.50230915
14.02509660 11.10837240 5.40628320
17.78283630 7.39940720 6.85215135
18.10359750 7.70866120 9.74921325
18.24144420 5.15912500 4.95960960
6.04123410 9.97333900 5.71533975
6.62562750 11.56243860 5.20031835
7.62068820 10.86951020 2.28259410
7.79298180 7.48056000 5.09433180
8.89943760 7.56031120 3.70579425
7.14453150 7.60039700 3.43621245
3.24721500 9.24538680 2.60732655
3.57605520 8.76633140 4.29100935
4.71398010 8.32323540 3.00372720
5.16641550 11.69465500 1.56170370
3.07636890 11.68790080 4.42078785
11.24170470 11.18928540 4.00556115
10.71716010 11.96703700 6.26988630
14.14708110 8.46234600 6.14764440
13.48537410 9.13552320 3.89781180
10.23746250 7.46323500 6.61538760
12.36678330 7.76222440 7.80727845
9.35865960 9.53330260 8.33560950
10.78724220 9.81276400 9.16067295
14.76120870 11.38121720 4.75639995
14.18566770 11.54321840 6.31297230
19.29508710 12.80181140 8.44517805
20.45050380 12.40123380 7.16395095
18.52910190 12.50433920 4.66183725
16.54835460 11.43274260 8.48861295
15.93193980 10.85851980 6.92729625
16.10033310 12.61260480 7.21808490
17.89596480 16.52212900 6.90773940
17.98037880 15.62460480 8.44321800
16.95671400 15.03123760 7.12139910
19.45789290 15.03604160 4.45054155
20.78545350 16.03280960 7.58169960
19.48727760 8.34222800 5.12760375
20.31802920 8.03639620 7.40136345
15.94249530 5.77556020 6.01636515
16.95006780 7.27121460 4.33080345
15.92355330 8.31979400 8.54572485
16.52594610 5.94235500 8.62379745
18.29226840 8.67684440 9.97568880
18.90554640 7.12644620 9.94858575
18.98281080 5.38160660 4.29726465
18.52982340 4.40174800 5.57931735
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1417 (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) : 0.1450174E+04 (-0.4421104E+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 = 14621.84114369
-Hartree energ DENC = -20138.94029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06292554
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01368963
eigenvalues EBANDS = -1102.65326563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.17414763 eV
energy without entropy = 1450.16045801 energy(sigma->0) = 1450.16958443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217824E+04 (-0.1142686E+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 = 14621.84114369
-Hartree energ DENC = -20138.94029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06292554
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06106591
eigenvalues EBANDS = -2320.52481167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.34997789 eV
energy without entropy = 232.28891198 energy(sigma->0) = 232.32962258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5934481E+03 (-0.5902347E+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 = 14621.84114369
-Hartree energ DENC = -20138.94029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06292554
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02209373
eigenvalues EBANDS = -2913.93392893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.09811156 eV
energy without entropy = -361.12020529 energy(sigma->0) = -361.10547613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7207183E+02 (-0.7182646E+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 = 14621.84114369
-Hartree energ DENC = -20138.94029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06292554
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924706
eigenvalues EBANDS = -2986.02291568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16994498 eV
energy without entropy = -433.20919204 energy(sigma->0) = -433.18302734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648187E+01 (-0.1645373E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2823821 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20138.94029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06292554
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958240
eigenvalues EBANDS = -2987.67143760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81813156 eV
energy without entropy = -434.85771396 energy(sigma->0) = -434.83132570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584704E+02 (-0.1471298E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3916370 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20567.10011129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32573571
PAW double counting = 10127.25380459 -9981.75925090
entropy T*S EENTRO = 0.04937291
eigenvalues EBANDS = -2533.82348822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97108792 eV
energy without entropy = -389.02046083 energy(sigma->0) = -388.98754556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448835E+01 (-0.1341146E+01)
number of electron 184.0000090 magnetization
augmentation part 6.0994307 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20710.21232128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52289058
PAW double counting = 15033.62087185 -14888.85330013
entropy T*S EENTRO = 0.03614466
eigenvalues EBANDS = -2394.71938765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52225271 eV
energy without entropy = -385.55839736 energy(sigma->0) = -385.53430092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1452362E+01 (-0.2428220E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1957092 magnetization
Broyden mixing:
rms(total) = 0.43602E+00 rms(broyden)= 0.43595E+00
rms(prec ) = 0.45508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.2494 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20783.63667378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.48405277
PAW double counting = 17248.31737059 -17103.76018267
entropy T*S EENTRO = 0.04209173
eigenvalues EBANDS = -2323.59939890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06989098 eV
energy without entropy = -384.11198271 energy(sigma->0) = -384.08392155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5562725E+00 (-0.1040866E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1689834 magnetization
Broyden mixing:
rms(total) = 0.13704E+00 rms(broyden)= 0.13688E+00
rms(prec ) = 0.15745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.2711 1.1439 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20865.14205073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57588666
PAW double counting = 18914.97063043 -18770.71762512
entropy T*S EENTRO = 0.04396767
eigenvalues EBANDS = -2245.32727667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51361848 eV
energy without entropy = -383.55758615 energy(sigma->0) = -383.52827437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4973937E-01 (-0.4989124E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1608981 magnetization
Broyden mixing:
rms(total) = 0.11869E+00 rms(broyden)= 0.11840E+00
rms(prec ) = 0.13573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.3192 1.0885 1.0281 0.7382 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20884.12833538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07297557
PAW double counting = 18990.56978416 -18846.28818187
entropy T*S EENTRO = 0.04785019
eigenvalues EBANDS = -2226.82082105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46387911 eV
energy without entropy = -383.51172929 energy(sigma->0) = -383.47982917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4239613E-01 (-0.2196809E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1565571 magnetization
Broyden mixing:
rms(total) = 0.90836E-01 rms(broyden)= 0.90591E-01
rms(prec ) = 0.10760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
2.2943 1.2234 0.8364 0.8364 0.7147 0.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20892.71758403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29909661
PAW double counting = 19036.25537884 -18891.95926729
entropy T*S EENTRO = 0.04924970
eigenvalues EBANDS = -2218.43120610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42148297 eV
energy without entropy = -383.47073268 energy(sigma->0) = -383.43789954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1304473E-01 (-0.9235391E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1571222 magnetization
Broyden mixing:
rms(total) = 0.65102E-01 rms(broyden)= 0.64925E-01
rms(prec ) = 0.79963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.1555 1.6896 1.0573 1.0573 0.6524 0.6524 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20899.75623145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40640044
PAW double counting = 19027.97605453 -18883.65372699
entropy T*S EENTRO = 0.05175385
eigenvalues EBANDS = -2211.51553790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40843824 eV
energy without entropy = -383.46019209 energy(sigma->0) = -383.42568952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1557345E-01 (-0.1956512E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1530136 magnetization
Broyden mixing:
rms(total) = 0.71125E-01 rms(broyden)= 0.70954E-01
rms(prec ) = 0.84634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.3099 2.3099 1.1158 1.1158 0.8565 0.6443 0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20914.28543655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64070393
PAW double counting = 19004.99253028 -18860.62180676
entropy T*S EENTRO = 0.05337132
eigenvalues EBANDS = -2197.25507629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39286479 eV
energy without entropy = -383.44623611 energy(sigma->0) = -383.41065523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8177825E-02 (-0.2047995E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1515933 magnetization
Broyden mixing:
rms(total) = 0.75140E-01 rms(broyden)= 0.74875E-01
rms(prec ) = 0.85921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.4406 2.4406 1.1325 1.1325 0.9235 0.6418 0.6418 0.3604 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20933.60419629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94874931
PAW double counting = 18989.74971612 -18845.33002877
entropy T*S EENTRO = 0.05134692
eigenvalues EBANDS = -2178.28312353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38468696 eV
energy without entropy = -383.43603388 energy(sigma->0) = -383.40180260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1353711E-03 (-0.1415371E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1541937 magnetization
Broyden mixing:
rms(total) = 0.92171E-01 rms(broyden)= 0.91917E-01
rms(prec ) = 0.10192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
2.5091 2.5091 1.1053 1.1053 0.8105 0.7446 0.7446 0.4044 0.3287 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20940.06892816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03469972
PAW double counting = 18985.38429844 -18840.95281097
entropy T*S EENTRO = 0.05523348
eigenvalues EBANDS = -2171.92016413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38482233 eV
energy without entropy = -383.44005581 energy(sigma->0) = -383.40323349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9381115E-02 (-0.1053524E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1520868 magnetization
Broyden mixing:
rms(total) = 0.41320E-01 rms(broyden)= 0.41244E-01
rms(prec ) = 0.48481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.9631 2.6077 1.0881 1.0881 0.9971 0.7871 0.7871 0.3831 0.3831 0.4067
0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20944.70940078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09955179
PAW double counting = 18978.61893636 -18834.18367925
entropy T*S EENTRO = 0.05289415
eigenvalues EBANDS = -2167.33659277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37544122 eV
energy without entropy = -383.42833537 energy(sigma->0) = -383.39307260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2000431E-02 (-0.7410005E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1495331 magnetization
Broyden mixing:
rms(total) = 0.20700E-01 rms(broyden)= 0.20635E-01
rms(prec ) = 0.26137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
3.2308 2.5161 1.1930 1.1930 1.0549 0.8788 0.8788 0.5761 0.5144 0.5144
0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20954.94434510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23253637
PAW double counting = 18962.68776380 -18818.23770621
entropy T*S EENTRO = 0.05081774
eigenvalues EBANDS = -2157.24935754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37744165 eV
energy without entropy = -383.42825939 energy(sigma->0) = -383.39438090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1042923E-01 (-0.5794427E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1476546 magnetization
Broyden mixing:
rms(total) = 0.22145E-01 rms(broyden)= 0.22037E-01
rms(prec ) = 0.26261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
3.6503 2.4810 1.1437 1.1437 1.1672 1.1672 1.0542 0.7185 0.7185 0.4475
0.4475 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20962.32697616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29482183
PAW double counting = 18952.23564315 -18807.78423325
entropy T*S EENTRO = 0.04907947
eigenvalues EBANDS = -2149.93905520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38787088 eV
energy without entropy = -383.43695035 energy(sigma->0) = -383.40423071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7599511E-02 (-0.4008072E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1485401 magnetization
Broyden mixing:
rms(total) = 0.13025E-01 rms(broyden)= 0.12965E-01
rms(prec ) = 0.15767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
3.9773 2.4869 1.6278 1.6278 1.0435 1.0435 0.9264 0.9264 0.7041 0.7041
0.4474 0.4474 0.3663 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20968.19324880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32641840
PAW double counting = 18941.84428615 -18797.38648190
entropy T*S EENTRO = 0.05013240
eigenvalues EBANDS = -2144.11942591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39547039 eV
energy without entropy = -383.44560279 energy(sigma->0) = -383.41218119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8534999E-02 (-0.1786193E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1480815 magnetization
Broyden mixing:
rms(total) = 0.89741E-02 rms(broyden)= 0.89561E-02
rms(prec ) = 0.10716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
4.9180 2.4458 2.4458 1.0288 1.0288 1.2264 1.0775 1.0775 0.7178 0.7178
0.7028 0.4552 0.4552 0.3667 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20972.68616260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34742956
PAW double counting = 18938.77519273 -18794.31811922
entropy T*S EENTRO = 0.04970752
eigenvalues EBANDS = -2139.65490267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40400539 eV
energy without entropy = -383.45371291 energy(sigma->0) = -383.42057457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6302924E-02 (-0.8459665E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1476116 magnetization
Broyden mixing:
rms(total) = 0.14347E-01 rms(broyden)= 0.14336E-01
rms(prec ) = 0.15845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
5.5123 2.5469 2.5469 1.2710 1.2710 1.1536 1.0550 1.0550 0.7703 0.7703
0.7002 0.7002 0.4514 0.4514 0.3665 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20975.95569578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36171360
PAW double counting = 18937.64512893 -18793.18849124
entropy T*S EENTRO = 0.04952221
eigenvalues EBANDS = -2136.40533533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41030832 eV
energy without entropy = -383.45983052 energy(sigma->0) = -383.42681572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5193181E-02 (-0.3972770E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1476231 magnetization
Broyden mixing:
rms(total) = 0.83051E-02 rms(broyden)= 0.82984E-02
rms(prec ) = 0.91790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
6.2179 2.9229 2.3682 1.4451 1.4451 1.3389 0.9983 0.9983 0.8966 0.8966
0.6825 0.6825 0.7071 0.4534 0.4534 0.3665 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20977.42315368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36055136
PAW double counting = 18940.33547580 -18795.87849598
entropy T*S EENTRO = 0.04992606
eigenvalues EBANDS = -2134.94265433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41550150 eV
energy without entropy = -383.46542755 energy(sigma->0) = -383.43214352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5263219E-02 (-0.6042437E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1479434 magnetization
Broyden mixing:
rms(total) = 0.65141E-02 rms(broyden)= 0.64894E-02
rms(prec ) = 0.72206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
6.6397 3.1685 2.3698 1.8499 1.2562 1.2562 1.1352 1.1352 0.8679 0.8679
0.7995 0.7995 0.6967 0.6967 0.4527 0.4527 0.3665 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20978.41249525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35276582
PAW double counting = 18943.72465051 -18799.26669501
entropy T*S EENTRO = 0.05007195
eigenvalues EBANDS = -2133.95191201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42076472 eV
energy without entropy = -383.47083666 energy(sigma->0) = -383.43745536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2465043E-02 (-0.2940296E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1480149 magnetization
Broyden mixing:
rms(total) = 0.27847E-02 rms(broyden)= 0.27661E-02
rms(prec ) = 0.30731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
6.7937 3.1817 2.3846 1.5586 1.3392 1.3392 1.2639 1.2639 0.8509 0.8509
0.6916 0.6916 0.7740 0.7740 0.3665 0.3665 0.4529 0.4529 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20978.76093126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34929823
PAW double counting = 18945.93650602 -18801.47826210
entropy T*S EENTRO = 0.05011174
eigenvalues EBANDS = -2133.60280167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42322976 eV
energy without entropy = -383.47334150 energy(sigma->0) = -383.43993367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7957404E-03 (-0.5208179E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1481319 magnetization
Broyden mixing:
rms(total) = 0.36014E-02 rms(broyden)= 0.35934E-02
rms(prec ) = 0.39767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
7.0917 3.3446 2.3667 1.8519 1.2615 1.2615 1.1831 1.1831 0.9237 0.9237
0.8630 0.8630 0.7922 0.7922 0.6855 0.6855 0.4528 0.4528 0.3665 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20978.86658836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34820564
PAW double counting = 18946.39323957 -18801.93486350
entropy T*S EENTRO = 0.05011232
eigenvalues EBANDS = -2133.49698045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42402550 eV
energy without entropy = -383.47413782 energy(sigma->0) = -383.44072960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9762152E-03 (-0.3491569E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1479961 magnetization
Broyden mixing:
rms(total) = 0.34465E-02 rms(broyden)= 0.34459E-02
rms(prec ) = 0.37888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
7.2666 3.4551 2.1213 1.8782 1.5814 1.4155 1.4155 1.0490 1.0490 1.1489
0.8401 0.8401 0.8757 0.8002 0.8002 0.6815 0.6815 0.3665 0.3665 0.4529
0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.02001792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34724055
PAW double counting = 18947.05303389 -18802.59488713
entropy T*S EENTRO = 0.05011052
eigenvalues EBANDS = -2133.34333090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42500171 eV
energy without entropy = -383.47511223 energy(sigma->0) = -383.44170522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1143324E-02 (-0.4275885E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1479324 magnetization
Broyden mixing:
rms(total) = 0.32267E-02 rms(broyden)= 0.32259E-02
rms(prec ) = 0.35366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
7.7699 4.2145 2.4931 2.4931 1.7420 1.2859 1.2859 1.0318 1.0318 1.1182
1.1182 0.8380 0.8380 0.8112 0.8112 0.6869 0.6869 0.7643 0.3665 0.3665
0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.13920310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34555140
PAW double counting = 18946.95140221 -18802.49305059
entropy T*S EENTRO = 0.05001981
eigenvalues EBANDS = -2133.22371406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42614504 eV
energy without entropy = -383.47616485 energy(sigma->0) = -383.44281831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8501056E-03 (-0.4736190E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1478394 magnetization
Broyden mixing:
rms(total) = 0.14291E-02 rms(broyden)= 0.14223E-02
rms(prec ) = 0.15544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
8.0482 4.5005 2.5029 2.5029 1.4610 1.3797 1.3797 1.1438 1.1438 1.1521
1.1521 0.8426 0.8426 0.6876 0.6876 0.7652 0.7652 0.8352 0.7476 0.3665
0.3665 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.21078926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34391977
PAW double counting = 18947.48149838 -18803.02319623
entropy T*S EENTRO = 0.04990663
eigenvalues EBANDS = -2133.15118372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42699514 eV
energy without entropy = -383.47690178 energy(sigma->0) = -383.44363069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1376351E-03 (-0.9364088E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478260 magnetization
Broyden mixing:
rms(total) = 0.65459E-03 rms(broyden)= 0.64975E-03
rms(prec ) = 0.72225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
8.1173 4.4106 2.5092 2.5092 1.4312 1.4312 1.1801 1.1801 1.2408 1.2408
1.1233 0.9048 0.9048 0.7999 0.7999 0.7879 0.7879 0.6796 0.6796 0.7396
0.3665 0.3665 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.22401672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34351576
PAW double counting = 18947.36937921 -18802.91110951
entropy T*S EENTRO = 0.04993241
eigenvalues EBANDS = -2133.13768321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42713278 eV
energy without entropy = -383.47706519 energy(sigma->0) = -383.44377692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6911410E-04 (-0.3228139E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478195 magnetization
Broyden mixing:
rms(total) = 0.57424E-03 rms(broyden)= 0.57273E-03
rms(prec ) = 0.65675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
8.2829 4.7831 2.6434 2.6434 1.6412 1.6412 1.3118 1.3118 1.1544 1.1544
1.1529 0.9708 0.9708 0.9035 0.9035 0.6852 0.6852 0.7788 0.7788 0.8173
0.7328 0.3665 0.3665 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.22476615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34328597
PAW double counting = 18946.98101556 -18802.52270276
entropy T*S EENTRO = 0.04993240
eigenvalues EBANDS = -2133.13681619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42720189 eV
energy without entropy = -383.47713429 energy(sigma->0) = -383.44384603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1640707E-03 (-0.5061398E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478292 magnetization
Broyden mixing:
rms(total) = 0.20749E-03 rms(broyden)= 0.20578E-03
rms(prec ) = 0.25554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
8.4396 5.4226 2.7513 2.5824 1.7925 1.7925 1.4164 1.4164 1.1945 1.1945
1.0150 1.0150 1.0297 1.0297 0.8787 0.8787 0.9405 0.7855 0.7855 0.6848
0.6848 0.7189 0.3665 0.3665 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.23208601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34293839
PAW double counting = 18946.64812318 -18802.18977124
entropy T*S EENTRO = 0.04996831
eigenvalues EBANDS = -2133.12938787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42736596 eV
energy without entropy = -383.47733427 energy(sigma->0) = -383.44402207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1151737E-03 (-0.4365426E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478284 magnetization
Broyden mixing:
rms(total) = 0.20999E-03 rms(broyden)= 0.20969E-03
rms(prec ) = 0.23470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
8.4783 5.6096 2.7781 2.6326 1.9400 1.6867 1.6867 1.1964 1.1964 1.2035
1.2035 1.0790 1.0790 0.9786 0.9786 0.8687 0.8687 0.3665 0.3665 0.6852
0.6852 0.4529 0.4529 0.7725 0.7725 0.8506 0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.24082392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34298014
PAW double counting = 18946.49555292 -18802.03727224
entropy T*S EENTRO = 0.04997415
eigenvalues EBANDS = -2133.12074148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42748114 eV
energy without entropy = -383.47745529 energy(sigma->0) = -383.44413919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3343357E-04 (-0.1510375E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478313 magnetization
Broyden mixing:
rms(total) = 0.28447E-03 rms(broyden)= 0.28416E-03
rms(prec ) = 0.31020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
8.5274 5.7246 2.9516 2.5485 1.9892 1.9892 1.6266 1.6266 1.5166 1.2151
1.2151 1.1552 1.1552 1.0010 1.0010 0.8635 0.8635 0.8653 0.8653 0.6850
0.6850 0.7801 0.7801 0.3665 0.3665 0.4529 0.4529 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.24518025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34301779
PAW double counting = 18946.45950218 -18802.00124072
entropy T*S EENTRO = 0.04996410
eigenvalues EBANDS = -2133.11642696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42751457 eV
energy without entropy = -383.47747868 energy(sigma->0) = -383.44416927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3413955E-04 (-0.2063419E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1478441 magnetization
Broyden mixing:
rms(total) = 0.25759E-03 rms(broyden)= 0.25731E-03
rms(prec ) = 0.26838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
8.7137 6.1180 3.5834 2.4259 2.4259 1.7084 1.7084 1.5393 1.1592 1.1592
1.2730 1.2730 1.1305 1.1305 0.8554 0.8554 0.8933 0.8933 0.3665 0.3665
0.6851 0.6851 0.4529 0.4529 0.9496 0.7777 0.7777 0.8180 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.26026178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34318303
PAW double counting = 18946.54690551 -18802.08865355
entropy T*S EENTRO = 0.04996540
eigenvalues EBANDS = -2133.10153660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42754871 eV
energy without entropy = -383.47751411 energy(sigma->0) = -383.44420384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1050522E-04 (-0.7655032E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1478421 magnetization
Broyden mixing:
rms(total) = 0.18718E-03 rms(broyden)= 0.18708E-03
rms(prec ) = 0.19567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
8.6939 6.2222 3.6189 2.4926 2.4926 1.6495 1.6495 1.0926 1.0926 1.3193
1.3193 1.3789 1.0201 1.0201 1.0652 1.0652 0.8930 0.8930 0.3665 0.3665
0.6850 0.6850 0.4529 0.4529 0.7883 0.7883 0.8939 0.7778 0.7778 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.26495026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34323108
PAW double counting = 18946.46737791 -18802.00911792
entropy T*S EENTRO = 0.04996405
eigenvalues EBANDS = -2133.09691336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42755922 eV
energy without entropy = -383.47752326 energy(sigma->0) = -383.44421390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1700060E-05 (-0.4406389E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1478421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14621.84114369
-Hartree energ DENC = -20979.26419845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34321410
PAW double counting = 18946.44393891 -18801.98568346
entropy T*S EENTRO = 0.04996298
eigenvalues EBANDS = -2133.09764428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42756092 eV
energy without entropy = -383.47752390 energy(sigma->0) = -383.44421524
--------------------------------------------------------------------------------------------------------
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 -57.5699 2 -57.4104 3 -57.9569 4 -57.6549 5 -57.5552
6 -58.0396 7 -93.0494 8 -93.5085 9 -93.0384 10 -92.7758
11 -92.7614 12 -93.1756 13 -93.5922 14 -93.1296 15 -92.8190
16 -92.7968 17 -79.3557 18 -79.6989 19 -80.4199 20 -80.2319
21 -79.5491 22 -79.8119 23 -80.5156 24 -80.3083 25 -71.9675
26 -72.2165 27 -72.2181 28 -71.9319 29 -72.1495 30 -72.3205
31 -41.6880 32 -41.5932 33 -43.4052 34 -41.2070 35 -41.1629
36 -41.2678 37 -41.7552 38 -41.7903 39 -41.7241 40 -44.7390
41 -44.6754 42 -39.7344 43 -39.7254 44 -39.7091 45 -39.7386
46 -39.7142 47 -39.7927 48 -42.9127 49 -42.9251 50 -42.8706
51 -42.9395 52 -41.7885 53 -41.7075 54 -43.5714 55 -41.4150
56 -41.3731 57 -41.4861 58 -41.8351 59 -41.8618 60 -41.8089
61 -44.8372 62 -44.7584 63 -39.9297 64 -39.8269 65 -39.8470
66 -39.8361 67 -39.7345 68 -39.8148 69 -42.9544 70 -42.9735
71 -43.0163 72 -43.0209
E-fermi : -5.1788 XC(G=0): -1.0286 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0793 2.00000
2 -24.9934 2.00000
3 -24.5333 2.00000
4 -24.4363 2.00000
5 -24.1771 2.00000
6 -24.0518 2.00000
7 -23.6647 2.00000
8 -23.5193 2.00000
9 -20.5232 2.00000
10 -20.5092 2.00000
11 -20.3354 2.00000
12 -20.3221 2.00000
13 -19.5472 2.00000
14 -19.5301 2.00000
15 -17.3227 2.00000
16 -17.2162 2.00000
17 -16.8400 2.00000
18 -16.6875 2.00000
19 -16.4301 2.00000
20 -16.2625 2.00000
21 -13.7251 2.00000
22 -13.5819 2.00000
23 -13.3812 2.00000
24 -13.2166 2.00000
25 -12.8006 2.00000
26 -12.7599 2.00000
27 -12.5777 2.00000
28 -12.4992 2.00000
29 -12.2766 2.00000
30 -12.1163 2.00000
31 -11.7157 2.00000
32 -11.6050 2.00000
33 -11.4246 2.00000
34 -11.3554 2.00000
35 -11.3372 2.00000
36 -11.2807 2.00000
37 -10.5652 2.00000
38 -10.5120 2.00000
39 -10.2677 2.00000
40 -10.1651 2.00000
41 -10.0345 2.00000
42 -9.9136 2.00000
43 -9.8723 2.00000
44 -9.7740 2.00000
45 -9.6603 2.00000
46 -9.6533 2.00000
47 -9.5461 2.00000
48 -9.5211 2.00000
49 -9.4362 2.00000
50 -9.3881 2.00000
51 -9.3066 2.00000
52 -9.2104 2.00000
53 -9.1519 2.00000
54 -9.0864 2.00000
55 -9.0699 2.00000
56 -8.9221 2.00000
57 -8.8255 2.00000
58 -8.6973 2.00000
59 -8.6330 2.00000
60 -8.6293 2.00000
61 -8.4830 2.00000
62 -8.4378 2.00000
63 -8.2182 2.00000
64 -8.1744 2.00000
65 -8.1247 2.00000
66 -8.0578 2.00000
67 -7.9189 2.00000
68 -7.9104 2.00000
69 -7.8728 2.00000
70 -7.7771 2.00000
71 -7.5419 2.00000
72 -7.4598 2.00000
73 -7.4496 2.00000
74 -7.3407 2.00000
75 -7.2072 2.00000
76 -7.1217 2.00000
77 -7.0614 2.00000
78 -7.0230 2.00000
79 -6.8859 2.00000
80 -6.8403 2.00000
81 -6.7923 2.00000
82 -6.7148 2.00000
83 -6.7134 2.00000
84 -6.5489 2.00000
85 -6.1076 2.00000
86 -6.0506 2.00000
87 -5.9310 2.00000
88 -5.8783 2.00001
89 -5.3909 2.06062
90 -5.3772 2.04857
91 -5.3429 1.99029
92 -5.3135 1.90051
93 -0.8354 -0.00000
94 -0.7556 -0.00000
95 -0.3762 -0.00000
96 -0.3027 -0.00000
97 -0.1936 -0.00000
98 -0.1091 -0.00000
99 -0.0407 -0.00000
100 -0.0012 -0.00000
101 0.1560 0.00000
102 0.2546 0.00000
103 0.2835 0.00000
104 0.3455 0.00000
105 0.3883 0.00000
106 0.4076 0.00000
107 0.5217 0.00000
108 0.5429 0.00000
109 0.5681 0.00000
110 0.6212 0.00000
111 0.6554 0.00000
112 0.6732 0.00000
113 0.6805 0.00000
114 0.7094 0.00000
115 0.7538 0.00000
116 0.7847 0.00000
117 0.8090 0.00000
118 0.8231 0.00000
119 0.8448 0.00000
120 0.8626 0.00000
121 0.9125 0.00000
122 0.9206 0.00000
123 0.9448 0.00000
124 1.0576 0.00000
125 1.0749 0.00000
126 1.0846 0.00000
127 1.0925 0.00000
128 1.1208 0.00000
129 1.1676 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4955.30239 4141.97923 5524.54676 662.47970 -459.57549 1324.89803
Hartree 6926.58404 6275.32338 7777.37273 565.00263 -388.50000 1277.73670
E(xc) -723.90406 -724.24322 -724.02824 0.25920 -0.29572 -0.04568
Local -13872.55275-12406.51234-15270.05506 -1220.42622 826.70277 -2605.12866
n-local -65.40339 -62.74603 -64.53238 -0.17326 -0.26395 -1.69572
augment 10.92214 10.18922 10.06165 -0.35011 1.44748 -0.02078
Kinetic 2746.66628 2742.55187 2722.74327 -6.32108 20.60058 4.85062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6226063 -10.6951533 -11.1285286 0.4708606 0.1156726 0.5945010
in kB -1.7130135 -1.9039480 -1.9810974 0.0838225 0.0205920 0.1058329
external PRESSURE = -1.8660196 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.106E+03 -.982E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 -.221E-03 -.107E-04 0.364E-04
0.584E+02 0.183E+03 0.278E+02 -.581E+02 -.180E+03 -.275E+02 -.304E+00 -.304E+01 -.271E+00 -.119E-03 -.222E-03 -.104E-03
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.246E+00 -.985E-04 -.140E-06 -.168E-04
-.133E+03 -.312E+02 -.104E+03 0.131E+03 0.314E+02 0.102E+03 0.261E+01 -.265E+00 0.258E+01 0.143E-03 -.537E-04 0.249E-04
0.665E+02 -.646E+02 -.100E+03 -.636E+02 0.641E+02 0.993E+02 -.288E+01 0.552E+00 0.109E+01 0.426E-03 0.156E-04 0.339E-03
0.521E+02 -.151E+03 -.633E+02 -.499E+02 0.150E+03 0.620E+02 -.219E+01 0.166E+01 0.123E+01 0.945E-04 -.121E-04 0.111E-03
0.852E+02 0.550E+02 -.759E+00 -.874E+02 -.568E+02 -.774E+00 0.213E+01 0.179E+01 0.151E+01 -.349E-03 -.155E-03 -.258E-03
0.117E+03 0.232E+02 -.215E+02 -.118E+03 -.260E+02 0.232E+02 0.142E+00 0.285E+01 -.165E+01 -.123E-03 0.167E-04 -.258E-04
-.202E+02 -.160E+03 0.261E+02 0.218E+02 0.162E+03 -.274E+02 -.165E+01 -.244E+01 0.127E+01 -.119E-03 0.206E-03 -.650E-04
-.438E+02 0.984E+02 0.773E+02 0.453E+02 -.990E+02 -.781E+02 -.155E+01 0.628E+00 0.815E+00 0.165E-04 -.999E-03 -.183E-03
0.192E+02 0.163E+03 -.777E+02 -.194E+02 -.166E+03 0.790E+02 0.206E+00 0.214E+01 -.128E+01 -.313E-04 -.400E-03 0.208E-03
-.418E+02 -.515E+02 -.464E+02 0.401E+02 0.544E+02 0.472E+02 0.179E+01 -.292E+01 -.785E+00 0.258E-03 -.921E-05 -.816E-04
-.427E+02 -.905E+02 -.557E+02 0.408E+02 0.901E+02 0.583E+02 0.199E+01 0.416E+00 -.265E+01 0.996E-04 -.895E-04 -.249E-04
-.212E+03 0.103E+03 0.510E+02 0.214E+03 -.105E+03 -.524E+02 -.196E+01 0.226E+01 0.150E+01 -.944E-04 -.927E-03 -.789E-04
0.507E+02 0.103E+03 0.888E+02 -.525E+02 -.103E+03 -.905E+02 0.184E+01 0.502E+00 0.177E+01 0.981E-03 -.729E-03 0.761E-05
0.718E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.151E+01 0.290E+00 -.169E+01 0.551E-03 -.239E-03 -.283E-03
-.839E+02 -.643E+02 0.262E+03 0.120E+03 0.614E+02 -.272E+03 -.359E+02 0.289E+01 0.104E+02 -.170E-03 -.998E-04 -.289E-03
0.784E+02 -.562E+02 -.104E+03 -.852E+02 0.534E+02 0.122E+03 0.686E+01 0.282E+01 -.177E+02 -.283E-03 -.260E-04 -.176E-03
0.659E+02 -.112E+03 0.243E+03 -.321E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.166E+01 -.823E-04 -.142E-03 -.864E-04
0.235E+03 -.228E+03 -.521E+02 -.219E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.852E+01 -.625E-04 -.942E-04 0.111E-03
-.355E+02 0.192E+02 0.294E+03 0.195E+02 -.477E+02 -.313E+03 0.159E+02 0.286E+02 0.182E+02 0.579E-03 -.165E-03 -.287E-03
-.212E+03 0.466E+02 -.827E+02 0.217E+03 -.451E+02 0.973E+02 -.507E+01 -.150E+01 -.146E+02 0.203E-03 -.790E-03 -.926E-04
-.870E+02 -.120E+03 0.251E+03 0.762E+02 0.875E+02 -.257E+03 0.108E+02 0.328E+02 0.556E+01 0.196E-03 -.160E-03 -.136E-03
-.311E+03 -.173E+03 -.273E+02 0.337E+03 0.159E+03 0.396E+01 -.264E+02 0.140E+02 0.234E+02 -.869E-04 -.151E-03 0.289E-04
-.115E+01 0.514E+02 -.795E+01 0.955E+00 -.529E+02 0.851E+01 0.199E+00 0.158E+01 -.601E+00 -.367E-03 -.466E-03 0.692E-04
0.992E+02 0.415E+02 -.204E+03 -.981E+02 -.567E+02 0.207E+03 -.109E+01 0.153E+02 -.321E+01 -.607E-04 -.462E-04 0.200E-03
0.221E+02 -.124E+03 0.765E+02 -.369E+02 0.125E+03 -.824E+02 0.147E+02 -.124E+01 0.587E+01 0.680E-03 -.225E-03 0.134E-03
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0.442E+02 0.278E+02 -.719E+02 -.459E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.564E-04 0.160E-05 0.284E-04
0.940E+01 -.738E+02 -.427E+02 -.827E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.590E-04 0.177E-05 0.203E-04
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0.720E+02 0.143E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.559E+00 0.367E+01 -.911E-05 -.153E-05 -.100E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.451E+01 -.241E-04 0.781E-05 0.107E-04
0.316E+01 0.677E+02 0.277E+02 0.850E-01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.258E-04 0.243E-05 -.109E-04
0.645E+02 -.601E+02 0.932E+02 -.691E+02 0.641E+02 -.989E+02 0.458E+01 -.400E+01 0.565E+01 0.114E-04 -.349E-04 -.123E-05
0.113E+03 0.313E+00 -.450E+02 -.121E+03 -.219E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.187E-05 -.223E-05 0.204E-04
-.112E+02 -.345E+02 0.490E+02 0.122E+02 0.353E+02 -.519E+02 -.103E+01 -.869E+00 0.286E+01 -.553E-04 0.248E-04 -.961E-04
0.903E+01 -.628E+02 -.273E+02 -.908E+01 0.653E+02 0.292E+02 0.559E-01 -.245E+01 -.189E+01 -.513E-04 0.733E-04 0.444E-04
-.110E+02 0.408E+02 -.881E+01 0.125E+02 -.428E+02 0.104E+02 -.149E+01 0.209E+01 -.161E+01 0.129E-03 -.226E-03 0.548E-04
-.554E+01 0.234E+02 0.572E+02 0.565E+01 -.242E+02 -.602E+02 -.152E+00 0.737E+00 0.298E+01 0.352E-04 -.168E-03 -.161E-03
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.622E+02 0.481E+00 0.194E+01 0.205E+01 0.126E+01 -.380E-05 -.952E-04 -.218E-05
-.157E+02 0.441E+02 -.322E+02 0.182E+02 -.456E+02 0.334E+02 -.247E+01 0.145E+01 -.123E+01 0.509E-04 -.936E-04 0.439E-04
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.251E+02 0.674E+01 -.225E+01 0.114E+01 -.533E-04 0.198E-05 0.510E-04
-.181E+02 -.433E+02 -.789E+02 0.214E+02 0.475E+02 0.836E+02 -.338E+01 -.421E+01 -.471E+01 0.920E-05 0.171E-04 0.700E-04
-.411E+02 -.367E+02 0.687E+02 0.462E+02 0.387E+02 -.734E+02 -.511E+01 -.198E+01 0.464E+01 0.426E-03 0.129E-03 -.349E-03
0.429E+01 -.544E+02 -.597E+02 -.332E+01 0.576E+02 0.660E+02 -.106E+01 -.314E+01 -.638E+01 0.131E-03 0.218E-03 0.454E-03
-.211E+02 -.107E+02 -.860E+02 0.205E+02 0.108E+02 0.912E+02 0.607E+00 -.780E-01 -.522E+01 0.193E-04 -.106E-04 0.270E-04
-.947E+02 0.160E+02 -.769E+01 0.997E+02 -.178E+02 0.685E+01 -.491E+01 0.183E+01 0.849E+00 0.253E-05 -.236E-04 -.530E-05
-.377E+02 -.626E+02 0.756E+02 0.408E+02 0.694E+02 -.785E+02 -.304E+01 -.681E+01 0.294E+01 0.481E-04 -.535E-04 -.363E-04
0.128E+02 -.534E+01 -.830E+02 -.129E+02 0.440E+01 0.884E+02 0.963E-01 0.977E+00 -.531E+01 0.608E-04 -.235E-04 0.119E-03
0.360E+02 0.255E+02 0.264E+01 -.391E+02 -.294E+02 -.496E+01 0.309E+01 0.383E+01 0.238E+01 0.185E-03 -.657E-04 0.125E-03
0.391E+02 -.670E+02 -.106E+02 -.412E+02 0.716E+02 0.973E+01 0.219E+01 -.471E+01 0.887E+00 0.847E-04 0.640E-04 0.816E-04
0.108E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 0.173E-04 -.382E-05 0.216E-04
0.379E+01 -.359E+02 -.736E+02 -.356E+01 0.364E+02 0.789E+02 -.226E+00 -.559E+00 -.532E+01 0.192E-04 0.868E-06 0.640E-04
0.616E+02 -.156E+02 -.382E+00 -.663E+02 0.133E+02 -.722E+00 0.474E+01 0.232E+01 0.110E+01 0.264E-04 0.650E-05 0.275E-04
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 0.145E-04 -.503E-04 -.259E-04
-.376E+02 -.904E+02 -.712E+02 0.380E+02 0.965E+02 0.769E+02 -.332E+00 -.606E+01 -.571E+01 -.411E-05 -.113E-04 0.303E-04
-.475E+02 0.152E+02 0.516E+02 0.482E+02 -.154E+02 -.546E+02 -.726E+00 0.153E+00 0.299E+01 -.117E-04 -.152E-03 0.335E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.833E+00 -.171E+01 -.621E-04 -.106E-03 -.463E-04
0.365E+02 0.451E+02 0.224E+00 -.392E+02 -.464E+02 0.771E+00 0.263E+01 0.134E+01 -.990E+00 0.237E-03 -.522E-04 -.421E-04
0.598E+01 0.207E+01 0.532E+02 -.653E+01 -.256E+00 -.557E+02 0.541E+00 -.180E+01 0.249E+01 0.167E-03 -.197E-03 0.867E-04
0.351E+02 -.182E+01 -.293E+02 -.374E+02 0.381E+01 0.295E+02 0.231E+01 -.201E+01 -.211E+00 0.149E-03 -.104E-03 0.206E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.287E+01 -.403E+00 0.122E-03 0.232E-04 -.903E-04
-.288E+02 -.581E+02 -.559E+02 0.302E+02 0.653E+02 0.576E+02 -.129E+01 -.698E+01 -.171E+01 -.922E-05 -.171E-03 -.652E-04
-.766E+02 0.580E+02 -.454E+02 0.826E+02 -.624E+02 0.470E+02 -.576E+01 0.426E+01 -.153E+01 -.103E-03 0.500E-04 -.112E-03
-.708E+02 0.119E+02 0.648E+02 0.759E+02 -.104E+02 -.695E+02 -.514E+01 -.153E+01 0.474E+01 -.389E-03 -.756E-04 0.393E-03
-.356E+02 0.834E+02 -.328E+02 0.375E+02 -.886E+02 0.370E+02 -.194E+01 0.534E+01 -.427E+01 -.157E-03 0.466E-03 -.296E-03
-----------------------------------------------------------------------------------------------
0.378E+02 -.578E+02 -.324E+02 0.291E-12 0.199E-12 0.121E-12 -.378E+02 0.578E+02 0.324E+02 0.316E-02 -.785E-02 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39015 10.54555 4.83845 -0.002848 -0.001141 -0.010815
7.94775 7.94119 4.10710 0.007159 -0.003516 0.004632
4.04250 9.11988 3.35794 0.007920 0.004271 0.000275
19.43005 12.77649 7.34991 0.033614 0.007430 0.015723
16.55626 11.62453 7.40705 -0.016405 0.059337 -0.018322
17.91916 15.51386 7.34908 -0.005204 0.000934 0.000380
8.00761 9.80493 4.21202 -0.032533 -0.009405 -0.025778
4.98926 10.71410 3.62379 -0.004943 -0.000233 0.003471
10.74922 10.79057 5.35296 -0.021226 -0.014701 0.005767
13.40941 9.49401 5.34683 -0.007055 -0.003408 -0.064180
11.17929 8.44550 7.22183 0.007546 -0.000762 -0.001965
18.25045 11.50148 6.64323 0.002159 -0.036933 0.027196
19.34749 14.50744 6.67691 0.021832 -0.008387 -0.006337
19.14217 8.44127 6.57754 0.022388 0.026316 0.066813
17.19516 6.41224 5.52120 0.004705 0.065909 0.082861
17.03775 7.33029 8.44370 0.119821 0.085759 0.160774
8.38461 10.46353 2.74299 0.014312 -0.016886 0.004600
9.20366 10.21231 5.27622 0.044129 0.027055 0.026727
5.72237 11.23314 2.20972 -0.013109 0.011002 -0.015314
3.92820 11.93513 4.03016 -0.010388 -0.004373 0.008592
18.15027 11.66399 4.99775 -0.012234 0.021266 0.032998
18.82782 9.99960 6.99674 0.031668 0.020844 -0.010237
19.21619 14.28885 5.02025 0.002520 0.006139 0.007021
20.77578 15.33362 6.91175 0.010819 0.002597 -0.030492
11.78603 9.52760 5.97802 -0.001265 0.012667 -0.034640
10.30633 9.20292 8.50231 0.017333 0.006782 0.011118
14.02510 11.10837 5.40628 -0.055039 -0.029179 -0.007033
17.78284 7.39941 6.85215 -0.036433 -0.057457 -0.097330
18.10360 7.70866 9.74921 -0.377241 -0.084370 -0.221365
18.24144 5.15912 4.95961 0.100138 -0.103268 0.012089
6.04123 9.97334 5.71534 0.001135 0.002461 0.001248
6.62563 11.56244 5.20032 0.000592 -0.002072 -0.003163
7.62069 10.86951 2.28259 -0.010090 0.002210 -0.007401
7.79298 7.48056 5.09433 -0.004310 -0.002156 0.000401
8.89944 7.56031 3.70579 -0.004747 -0.002708 0.000171
7.14453 7.60040 3.43621 -0.002660 -0.001611 -0.001460
3.24722 9.24539 2.60733 -0.002617 -0.001308 -0.003459
3.57606 8.76633 4.29101 -0.000814 0.000155 -0.000863
4.71398 8.32324 3.00373 -0.004135 -0.005023 -0.000856
5.16642 11.69466 1.56170 0.005411 -0.006812 0.012701
3.07637 11.68790 4.42079 0.009386 -0.006722 -0.001207
11.24170 11.18929 4.00556 -0.011829 -0.001652 -0.003479
10.71716 11.96704 6.26989 -0.001997 -0.005438 0.000807
14.14708 8.46235 6.14764 -0.001125 0.040604 -0.028882
13.48537 9.13552 3.89781 -0.038062 -0.051108 0.017126
10.23746 7.46324 6.61539 -0.017326 -0.020299 0.005113
12.36678 7.76222 7.80728 -0.006945 0.000043 0.002020
9.35866 9.53330 8.33561 -0.009213 0.002338 0.001360
10.78724 9.81276 9.16067 -0.015124 -0.010889 -0.013520
14.76121 11.38122 4.75640 -0.013310 -0.003667 -0.028534
14.18567 11.54322 6.31297 -0.079865 0.036100 -0.067541
19.29509 12.80181 8.44518 0.037679 0.010929 -0.006835
20.45050 12.40123 7.16395 0.065058 0.028990 0.011594
18.52910 12.50434 4.66184 -0.022052 -0.013018 0.010333
16.54835 11.43274 8.48861 0.068923 0.033944 0.044830
15.93194 10.85852 6.92730 -0.016767 -0.016006 0.070420
16.10033 12.61260 7.21808 0.037408 -0.098907 0.045988
17.89596 16.52213 6.90774 0.001332 0.005078 -0.000761
17.98038 15.62460 8.44322 0.004552 0.002047 -0.002353
16.95671 15.03124 7.12140 0.003937 -0.000610 -0.000855
19.45789 15.03604 4.45054 0.001263 0.003198 -0.011120
20.78545 16.03281 7.58170 0.007003 0.034549 0.023729
19.48728 8.34223 5.12760 0.003657 -0.006718 -0.025359
20.31803 8.03640 7.40136 0.000261 -0.006936 -0.011722
15.94250 5.77556 6.01637 -0.013100 -0.007041 0.004504
16.95007 7.27121 4.33080 -0.005521 0.016929 -0.023070
15.92355 8.31979 8.54572 0.006526 -0.019165 -0.002590
16.52595 5.94235 8.62380 -0.009117 -0.023979 -0.003715
18.29227 8.67684 9.97569 0.051129 0.178559 0.050030
18.90555 7.12645 9.94859 0.217387 -0.132330 0.057441
18.98281 5.38161 4.29726 -0.044756 -0.010882 0.030385
18.52982 4.40175 5.57932 -0.039296 0.074630 -0.068685
-----------------------------------------------------------------------------------
total drift: -0.012384 -0.000494 0.025215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4275609160 eV
energy without entropy= -383.4775239006 energy(sigma->0) = -383.44421524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.673 1.509 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.265 1.903
10 0.679 0.984 0.238 1.901
11 0.679 0.982 0.235 1.897
12 0.666 0.964 0.338 1.968
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.978 0.235 1.892
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.967 2.231 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.244 0.014 3.219
30 0.964 2.231 0.014 3.209
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 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.167
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 718.649
User time (sec): 645.951
System time (sec): 72.697
Elapsed time (sec): 721.197
Maximum memory used (kb): 1304592.
Average memory used (kb): N/A
Minor page faults: 421657
Major page faults: 0
Voluntary context switches: 13119