iterations/neb0_image04_iter61_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:47:44
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.640 0.493- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.558 0.580 0.507- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.165 0.536 0.239- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 44 1.48 45 1.50 27 1.73 25 1.74
11 0.371 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.613 0.576 0.450- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.277 0.520 0.177- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.596 0.268- 41 0.97 8 1.67
21 0.604 0.584 0.342- 54 0.98 12 1.65
22 0.633 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.695 0.769 0.462- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.344- 51 1.02 50 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.73
30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.500 0.378- 1 1.10
32 0.220 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.227- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.265- 9 1.48
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.427 0.403- 10 1.48
45 0.445 0.450 0.253- 10 1.50
46 0.339 0.372 0.439- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.608- 26 1.02
50 0.488 0.566 0.311- 27 1.02
51 0.460 0.581 0.404- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.624 0.481- 4 1.11
54 0.618 0.624 0.315- 21 0.98
55 0.559 0.576 0.580- 5 1.10
56 0.539 0.538 0.479- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.564- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.752 0.298- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.345- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.611 0.434 0.667- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.618 0.219 0.373- 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)
0.211344480 0.527565510 0.318659430
0.262932780 0.396548560 0.271844060
0.132933190 0.456411980 0.221038540
0.652658870 0.639859270 0.493049350
0.557775450 0.580391230 0.506705280
0.599233940 0.775613830 0.491601240
0.264984020 0.489783720 0.277332400
0.164545390 0.535958220 0.238556100
0.355937950 0.540296080 0.353802350
0.442951120 0.473911360 0.347532010
0.370587480 0.422386190 0.477897620
0.612609300 0.575632290 0.449904120
0.647649230 0.726033690 0.447270060
0.640645840 0.421947670 0.442470210
0.574983890 0.321348380 0.370873640
0.569977800 0.365689540 0.566352590
0.276929370 0.519719840 0.177341910
0.304392460 0.512300110 0.348038660
0.188576970 0.562609040 0.144110100
0.129102030 0.596497640 0.267857690
0.603926090 0.584226470 0.341654950
0.632541610 0.500434800 0.470424380
0.644116430 0.713900830 0.337012340
0.694507840 0.769482850 0.462389210
0.389868930 0.476228780 0.394199930
0.341416610 0.459866750 0.563913370
0.459458820 0.556707580 0.344096830
0.594562850 0.370638280 0.459696390
0.605197380 0.385191360 0.653512890
0.609514510 0.258341470 0.333090130
0.199779190 0.499542450 0.377607780
0.219599600 0.578329460 0.342390220
0.252138110 0.543051670 0.148431820
0.257419240 0.373148870 0.337293730
0.294548190 0.377208350 0.244960330
0.236206660 0.380049510 0.226536090
0.106486310 0.463135510 0.171041570
0.117206620 0.439399440 0.283359700
0.154828040 0.415904180 0.197741700
0.169872750 0.585703860 0.101443650
0.100806610 0.582818550 0.292869490
0.372421220 0.560589650 0.264702650
0.355131260 0.598626930 0.416047710
0.469631450 0.426998790 0.402653420
0.444881230 0.449876390 0.252890550
0.339197260 0.372455180 0.438758000
0.410379580 0.388463690 0.517171350
0.309746160 0.476289020 0.552424880
0.356885930 0.491130130 0.607602940
0.488446410 0.566209010 0.310547770
0.460079960 0.580833720 0.404109480
0.647355230 0.641043630 0.565828990
0.687373570 0.623522570 0.481423590
0.617996700 0.623620360 0.314903020
0.559023830 0.576046940 0.579924860
0.538909240 0.537822470 0.479460520
0.540274360 0.626868320 0.489369680
0.598383260 0.826237860 0.462654610
0.601529150 0.781423820 0.564476770
0.566892070 0.751965340 0.477255540
0.650696790 0.751526330 0.298229440
0.694641530 0.802964050 0.509400070
0.651716450 0.416873840 0.345444240
0.679548000 0.400570200 0.497457180
0.533111660 0.289259070 0.403800800
0.566716190 0.364082940 0.291082450
0.532338590 0.413953280 0.574011600
0.553496600 0.295973730 0.577581260
0.611422890 0.433995190 0.667400280
0.632304690 0.356307970 0.666750150
0.633935830 0.268639550 0.287940460
0.618456750 0.219317690 0.372600010
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)
0.21134448 0.52756551 0.31865943
0.26293278 0.39654856 0.27184406
0.13293319 0.45641198 0.22103854
0.65265887 0.63985927 0.49304935
0.55777545 0.58039123 0.50670528
0.59923394 0.77561383 0.49160124
0.26498402 0.48978372 0.27733240
0.16454539 0.53595822 0.23855610
0.35593795 0.54029608 0.35380235
0.44295112 0.47391136 0.34753201
0.37058748 0.42238619 0.47789762
0.61260930 0.57563229 0.44990412
0.64764923 0.72603369 0.44727006
0.64064584 0.42194767 0.44247021
0.57498389 0.32134838 0.37087364
0.56997780 0.36568954 0.56635259
0.27692937 0.51971984 0.17734191
0.30439246 0.51230011 0.34803866
0.18857697 0.56260904 0.14411010
0.12910203 0.59649764 0.26785769
0.60392609 0.58422647 0.34165495
0.63254161 0.50043480 0.47042438
0.64411643 0.71390083 0.33701234
0.69450784 0.76948285 0.46238921
0.38986893 0.47622878 0.39419993
0.34141661 0.45986675 0.56391337
0.45945882 0.55670758 0.34409683
0.59456285 0.37063828 0.45969639
0.60519738 0.38519136 0.65351289
0.60951451 0.25834147 0.33309013
0.19977919 0.49954245 0.37760778
0.21959960 0.57832946 0.34239022
0.25213811 0.54305167 0.14843182
0.25741924 0.37314887 0.33729373
0.29454819 0.37720835 0.24496033
0.23620666 0.38004951 0.22653609
0.10648631 0.46313551 0.17104157
0.11720662 0.43939944 0.28335970
0.15482804 0.41590418 0.19774170
0.16987275 0.58570386 0.10144365
0.10080661 0.58281855 0.29286949
0.37242122 0.56058965 0.26470265
0.35513126 0.59862693 0.41604771
0.46963145 0.42699879 0.40265342
0.44488123 0.44987639 0.25289055
0.33919726 0.37245518 0.43875800
0.41037958 0.38846369 0.51717135
0.30974616 0.47628902 0.55242488
0.35688593 0.49113013 0.60760294
0.48844641 0.56620901 0.31054777
0.46007996 0.58083372 0.40410948
0.64735523 0.64104363 0.56582899
0.68737357 0.62352257 0.48142359
0.61799670 0.62362036 0.31490302
0.55902383 0.57604694 0.57992486
0.53890924 0.53782247 0.47946052
0.54027436 0.62686832 0.48936968
0.59838326 0.82623786 0.46265461
0.60152915 0.78142382 0.56447677
0.56689207 0.75196534 0.47725554
0.65069679 0.75152633 0.29822944
0.69464153 0.80296405 0.50940007
0.65171645 0.41687384 0.34544424
0.67954800 0.40057020 0.49745718
0.53311166 0.28925907 0.40380080
0.56671619 0.36408294 0.29108245
0.53233859 0.41395328 0.57401160
0.55349660 0.29597373 0.57758126
0.61142289 0.43399519 0.66740028
0.63230469 0.35630797 0.66675015
0.63393583 0.26863955 0.28794046
0.61845675 0.21931769 0.37260001
position of ions in cartesian coordinates (Angst):
6.34033440 10.55131020 4.77989145
7.88798340 7.93097120 4.07766090
3.98799570 9.12823960 3.31557810
19.57976610 12.79718540 7.39574025
16.73326350 11.60782460 7.60057920
17.97701820 15.51227660 7.37401860
7.94952060 9.79567440 4.15998600
4.93636170 10.71916440 3.57834150
10.67813850 10.80592160 5.30703525
13.28853360 9.47822720 5.21298015
11.11762440 8.44772380 7.16846430
18.37827900 11.51264580 6.74856180
19.42947690 14.52067380 6.70905090
19.21937520 8.43895340 6.63705315
17.24951670 6.42696760 5.56310460
17.09933400 7.31379080 8.49528885
8.30788110 10.39439680 2.66012865
9.13177380 10.24600220 5.22057990
5.65730910 11.25218080 2.16165150
3.87306090 11.92995280 4.01786535
18.11778270 11.68452940 5.12482425
18.97624830 10.00869600 7.05636570
19.32349290 14.27801660 5.05518510
20.83523520 15.38965700 6.93583815
11.69606790 9.52457560 5.91299895
10.24249830 9.19733500 8.45870055
13.78376460 11.13415160 5.16145245
17.83688550 7.41276560 6.89544585
18.15592140 7.70382720 9.80269335
18.28543530 5.16682940 4.99635195
5.99337570 9.99084900 5.66411670
6.58798800 11.56658920 5.13585330
7.56414330 10.86103340 2.22647730
7.72257720 7.46297740 5.05940595
8.83644570 7.54416700 3.67440495
7.08619980 7.60099020 3.39804135
3.19458930 9.26271020 2.56562355
3.51619860 8.78798880 4.25039550
4.64484120 8.31808360 2.96612550
5.09618250 11.71407720 1.52165475
3.02419830 11.65637100 4.39304235
11.17263660 11.21179300 3.97053975
10.65393780 11.97253860 6.24071565
14.08894350 8.53997580 6.03980130
13.34643690 8.99752780 3.79335825
10.17591780 7.44910360 6.58137000
12.31138740 7.76927380 7.75757025
9.29238480 9.52578040 8.28637320
10.70657790 9.82260260 9.11404410
14.65339230 11.32418020 4.65821655
13.80239880 11.61667440 6.06164220
19.42065690 12.82087260 8.48743485
20.62120710 12.47045140 7.22135385
18.53990100 12.47240720 4.72354530
16.77071490 11.52093880 8.69887290
16.16727720 10.75644940 7.19190780
16.20823080 12.53736640 7.34054520
17.95149780 16.52475720 6.93981915
18.04587450 15.62847640 8.46715155
17.00676210 15.03930680 7.15883310
19.52090370 15.03052660 4.47344160
20.83924590 16.05928100 7.64100105
19.55149350 8.33747680 5.18166360
20.38644000 8.01140400 7.46185770
15.99334980 5.78518140 6.05701200
17.00148570 7.28165880 4.36623675
15.97015770 8.27906560 8.61017400
16.60489800 5.91947460 8.66371890
18.34268670 8.67990380 10.01100420
18.96914070 7.12615940 10.00125225
19.01807490 5.37279100 4.31910690
18.55370250 4.38635380 5.58900015
--------------------------------------------------------------------------------------------------------
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 2382
Maximum index for augmentation-charges 1420 (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) : 0.1447919E+04 (-0.4420925E+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 = 14370.19503865
-Hartree energ DENC = -19888.03609117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86763309
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01649658
eigenvalues EBANDS = -1103.97422031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.91880902 eV
energy without entropy = 1447.90231244 energy(sigma->0) = 1447.91331016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217237E+04 (-0.1140047E+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 = 14370.19503865
-Hartree energ DENC = -19888.03609117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86763309
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04611498
eigenvalues EBANDS = -2321.24047823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.68216950 eV
energy without entropy = 230.63605452 energy(sigma->0) = 230.66679784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5951601E+03 (-0.5918450E+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 = 14370.19503865
-Hartree energ DENC = -19888.03609117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86763309
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03229432
eigenvalues EBANDS = -2916.38671421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.47788714 eV
energy without entropy = -364.51018145 energy(sigma->0) = -364.48865191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6889134E+02 (-0.6863819E+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 = 14370.19503865
-Hartree energ DENC = -19888.03609117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86763309
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03636277
eigenvalues EBANDS = -2985.28211867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36922315 eV
energy without entropy = -433.40558592 energy(sigma->0) = -433.38134407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1545628E+01 (-0.1543118E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2825253 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42617E+01
rms(prec ) = 0.44242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -19888.03609117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86763309
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03707216
eigenvalues EBANDS = -2986.82845638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91485148 eV
energy without entropy = -434.95192363 energy(sigma->0) = -434.92720886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593031E+02 (-0.1489102E+02)
number of electron 184.0000055 magnetization
augmentation part 6.3813303 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20316.61714288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17826494
PAW double counting = 10131.57883098 -9986.08846426
entropy T*S EENTRO = 0.03676570
eigenvalues EBANDS = -2532.50954098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98454226 eV
energy without entropy = -389.02130796 energy(sigma->0) = -388.99679749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472069E+01 (-0.1312990E+01)
number of electron 184.0000055 magnetization
augmentation part 6.0936052 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20458.77730850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36429299
PAW double counting = 15026.42272453 -14881.64414056
entropy T*S EENTRO = 0.01821964
eigenvalues EBANDS = -2394.33300591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51247356 eV
energy without entropy = -385.53069321 energy(sigma->0) = -385.51854678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480186E+01 (-0.1828459E+00)
number of electron 184.0000054 magnetization
augmentation part 6.1863554 magnetization
Broyden mixing:
rms(total) = 0.42969E+00 rms(broyden)= 0.42963E+00
rms(prec ) = 0.44935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2629 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20532.63723651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38601577
PAW double counting = 17263.06877116 -17118.50463540
entropy T*S EENTRO = 0.04694132
eigenvalues EBANDS = -2322.82888860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03228803 eV
energy without entropy = -384.07922935 energy(sigma->0) = -384.04793513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5252593E+00 (-0.1586832E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1626197 magnetization
Broyden mixing:
rms(total) = 0.11069E+00 rms(broyden)= 0.11053E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.3309 1.0652 1.0652 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20615.07774262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47825816
PAW double counting = 18920.38186074 -18776.11211919
entropy T*S EENTRO = 0.02338715
eigenvalues EBANDS = -2243.63741717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50702869 eV
energy without entropy = -383.53041584 energy(sigma->0) = -383.51482441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7212138E-01 (-0.1222720E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1507673 magnetization
Broyden mixing:
rms(total) = 0.88463E-01 rms(broyden)= 0.88434E-01
rms(prec ) = 0.10529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.2734 1.2368 0.9116 0.9994 0.9994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20634.71308656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06951463
PAW double counting = 19033.76336253 -18889.47830639
entropy T*S EENTRO = 0.03767588
eigenvalues EBANDS = -2224.55081164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43490732 eV
energy without entropy = -383.47258320 energy(sigma->0) = -383.44746594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3861588E-01 (-0.1411770E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1496818 magnetization
Broyden mixing:
rms(total) = 0.75938E-01 rms(broyden)= 0.75797E-01
rms(prec ) = 0.89956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.2032 1.5237 1.0452 1.0452 0.7415 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20649.32777168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28691006
PAW double counting = 19013.22466178 -18868.87373706
entropy T*S EENTRO = 0.04793620
eigenvalues EBANDS = -2210.19103497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39629143 eV
energy without entropy = -383.44422763 energy(sigma->0) = -383.41227017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1753755E-01 (-0.2430864E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1467984 magnetization
Broyden mixing:
rms(total) = 0.48991E-01 rms(broyden)= 0.48842E-01
rms(prec ) = 0.63661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.1137 2.1137 1.0895 1.0895 0.7659 0.7659 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20660.07484597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47370134
PAW double counting = 19005.14800580 -18860.76763970
entropy T*S EENTRO = 0.05055820
eigenvalues EBANDS = -2199.64527779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37875388 eV
energy without entropy = -383.42931208 energy(sigma->0) = -383.39560661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1409418E-01 (-0.4204349E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1449972 magnetization
Broyden mixing:
rms(total) = 0.51546E-01 rms(broyden)= 0.51451E-01
rms(prec ) = 0.62513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.2891 2.2891 1.0801 1.0801 0.9488 0.9488 0.6553 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20673.37364284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69934807
PAW double counting = 18999.35361242 -18854.94054356
entropy T*S EENTRO = 0.05185109
eigenvalues EBANDS = -2186.59202912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36465970 eV
energy without entropy = -383.41651080 energy(sigma->0) = -383.38194340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5500344E-03 (-0.7693124E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1462754 magnetization
Broyden mixing:
rms(total) = 0.57720E-01 rms(broyden)= 0.57527E-01
rms(prec ) = 0.68635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.5737 2.5737 1.1108 1.1108 0.9052 0.8752 0.8752 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20683.34644281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84009227
PAW double counting = 18984.52636591 -18840.09416264
entropy T*S EENTRO = 0.05570654
eigenvalues EBANDS = -2176.78351325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36520974 eV
energy without entropy = -383.42091628 energy(sigma->0) = -383.38377859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6024538E-02 (-0.1110082E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1425452 magnetization
Broyden mixing:
rms(total) = 0.46776E-01 rms(broyden)= 0.46624E-01
rms(prec ) = 0.53598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.6516 2.6516 1.1194 1.1194 0.9566 0.8109 0.8109 0.4705 0.4705 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20694.18882885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00597945
PAW double counting = 18980.12910033 -18835.67864044
entropy T*S EENTRO = 0.04883454
eigenvalues EBANDS = -2166.11237447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35918520 eV
energy without entropy = -383.40801974 energy(sigma->0) = -383.37546338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1044132E-03 (-0.6851364E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1416734 magnetization
Broyden mixing:
rms(total) = 0.36864E-01 rms(broyden)= 0.36741E-01
rms(prec ) = 0.43776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
3.0628 2.5249 1.1551 1.1551 1.0528 0.8733 0.8733 0.6813 0.4658 0.3105
0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20697.22892002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04609073
PAW double counting = 18977.94320367 -18833.48724186
entropy T*S EENTRO = 0.05041781
eigenvalues EBANDS = -2163.11937536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35908079 eV
energy without entropy = -383.40949860 energy(sigma->0) = -383.37588672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5146114E-02 (-0.1214841E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1414946 magnetization
Broyden mixing:
rms(total) = 0.14952E-01 rms(broyden)= 0.14886E-01
rms(prec ) = 0.20346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
3.5267 2.5143 1.4494 1.1565 1.1565 0.8709 0.8709 0.9365 0.6798 0.4436
0.3204 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20705.69781272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13487692
PAW double counting = 18967.60154652 -18823.13713247
entropy T*S EENTRO = 0.04996798
eigenvalues EBANDS = -2154.75241736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36422690 eV
energy without entropy = -383.41419488 energy(sigma->0) = -383.38088289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1084747E-01 (-0.3868530E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1410922 magnetization
Broyden mixing:
rms(total) = 0.12350E-01 rms(broyden)= 0.12316E-01
rms(prec ) = 0.15473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.8022 2.4901 1.5311 1.5311 0.8367 0.8367 1.0202 1.0202 0.9877 0.8024
0.4368 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20714.35149008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19871070
PAW double counting = 18952.03635616 -18807.56648203
entropy T*S EENTRO = 0.05058462
eigenvalues EBANDS = -2146.17949798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37507437 eV
energy without entropy = -383.42565899 energy(sigma->0) = -383.39193591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1004676E-01 (-0.2847884E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1409390 magnetization
Broyden mixing:
rms(total) = 0.95592E-02 rms(broyden)= 0.95168E-02
rms(prec ) = 0.11949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
4.8630 2.3716 2.3716 1.2348 1.2348 0.8557 0.8557 1.0742 1.0742 0.8226
0.8226 0.4331 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20719.20751991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21939037
PAW double counting = 18946.96956949 -18802.49805123
entropy T*S EENTRO = 0.05038025
eigenvalues EBANDS = -2141.35563434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38512113 eV
energy without entropy = -383.43550138 energy(sigma->0) = -383.40191455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8315224E-02 (-0.1294043E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1407387 magnetization
Broyden mixing:
rms(total) = 0.39119E-02 rms(broyden)= 0.38822E-02
rms(prec ) = 0.52028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
5.9452 2.8120 2.4460 1.3100 1.1835 1.1835 0.8479 0.8479 1.0174 1.0174
0.8306 0.8306 0.4326 0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20723.85593944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24069098
PAW double counting = 18944.69770841 -18800.22541645
entropy T*S EENTRO = 0.05071346
eigenvalues EBANDS = -2136.73793756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39343635 eV
energy without entropy = -383.44414982 energy(sigma->0) = -383.41034084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6079606E-02 (-0.4727172E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1408043 magnetization
Broyden mixing:
rms(total) = 0.39223E-02 rms(broyden)= 0.39190E-02
rms(prec ) = 0.46618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
6.3754 2.8976 2.4328 1.5006 1.5006 1.1886 1.0709 1.0709 0.8656 0.8656
0.8160 0.8160 0.7530 0.4328 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20725.93627848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24175981
PAW double counting = 18945.44116057 -18800.96836103
entropy T*S EENTRO = 0.05074075
eigenvalues EBANDS = -2134.66528182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39951596 eV
energy without entropy = -383.45025671 energy(sigma->0) = -383.41642954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4751873E-02 (-0.2184973E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1407341 magnetization
Broyden mixing:
rms(total) = 0.21211E-02 rms(broyden)= 0.21201E-02
rms(prec ) = 0.26363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
7.0189 3.3578 2.3852 1.9797 1.3553 1.3553 1.1678 1.1678 0.8578 0.8578
0.8698 0.8698 0.8256 0.8256 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20726.56550692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23555418
PAW double counting = 18949.23448079 -18804.76094282
entropy T*S EENTRO = 0.05065632
eigenvalues EBANDS = -2134.03525362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40426783 eV
energy without entropy = -383.45492415 energy(sigma->0) = -383.42115327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3749622E-02 (-0.2438641E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1405914 magnetization
Broyden mixing:
rms(total) = 0.16477E-02 rms(broyden)= 0.16401E-02
rms(prec ) = 0.19461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
7.3903 3.5407 2.3174 2.3174 1.4692 1.4692 1.1654 1.1654 0.8642 0.8642
0.8856 0.8856 0.8568 0.8415 0.8415 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.04805816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22968787
PAW double counting = 18953.38013122 -18808.90634024
entropy T*S EENTRO = 0.05056275
eigenvalues EBANDS = -2133.55074514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40801745 eV
energy without entropy = -383.45858020 energy(sigma->0) = -383.42487170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1084033E-02 (-0.4248321E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1405799 magnetization
Broyden mixing:
rms(total) = 0.12140E-02 rms(broyden)= 0.12131E-02
rms(prec ) = 0.14060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
7.6677 4.0487 2.4854 2.4854 1.3874 1.3874 0.8581 0.8581 1.0969 1.0969
1.1107 1.1107 0.9019 0.9019 0.8229 0.8229 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.12538738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22680519
PAW double counting = 18953.14206909 -18808.66821535
entropy T*S EENTRO = 0.05065510
eigenvalues EBANDS = -2133.47177237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40910149 eV
energy without entropy = -383.45975658 energy(sigma->0) = -383.42598652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9578974E-03 (-0.4678412E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1405662 magnetization
Broyden mixing:
rms(total) = 0.99628E-03 rms(broyden)= 0.99169E-03
rms(prec ) = 0.11829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
7.8982 4.4412 2.5233 2.5233 1.4272 1.4272 1.2713 1.2012 1.2012 0.8577
0.8577 0.9935 0.9935 0.8491 0.8491 0.8011 0.8011 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.21248459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22523592
PAW double counting = 18953.49798347 -18809.02437966
entropy T*S EENTRO = 0.05068115
eigenvalues EBANDS = -2133.38383991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41005938 eV
energy without entropy = -383.46074054 energy(sigma->0) = -383.42695310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3003550E-03 (-0.1074875E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1405126 magnetization
Broyden mixing:
rms(total) = 0.47202E-03 rms(broyden)= 0.46844E-03
rms(prec ) = 0.57006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
8.1491 4.8466 2.6064 2.6064 1.4719 1.4719 1.5317 1.4309 0.8566 0.8566
0.9535 0.9535 1.0868 0.9633 0.9633 0.8553 0.8553 0.8066 0.4327 0.3212
0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.25898994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22515134
PAW double counting = 18953.29367941 -18808.82018154
entropy T*S EENTRO = 0.05060214
eigenvalues EBANDS = -2133.33736539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41035974 eV
energy without entropy = -383.46096188 energy(sigma->0) = -383.42722712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3332374E-03 (-0.1253905E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1405467 magnetization
Broyden mixing:
rms(total) = 0.31133E-03 rms(broyden)= 0.31094E-03
rms(prec ) = 0.37363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
8.3787 5.2062 2.7321 2.7321 1.9456 1.3520 1.3520 1.5116 1.0644 1.0644
0.8576 0.8576 1.1719 0.9115 0.9115 0.9474 0.8236 0.8236 0.7925 0.4327
0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.27896523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22431185
PAW double counting = 18952.52837306 -18808.05488291
entropy T*S EENTRO = 0.05060858
eigenvalues EBANDS = -2133.31688257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41069298 eV
energy without entropy = -383.46130156 energy(sigma->0) = -383.42756251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1359072E-03 (-0.3502260E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1405559 magnetization
Broyden mixing:
rms(total) = 0.35937E-03 rms(broyden)= 0.35904E-03
rms(prec ) = 0.41138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
8.4573 5.4679 2.8429 2.6915 1.9455 1.9455 1.4614 1.4614 1.2307 0.8568
0.8568 0.9623 0.9623 1.0654 1.0654 0.8527 0.8527 0.9031 0.9031 0.7979
0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.29889870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22449872
PAW double counting = 18952.27293532 -18807.79946853
entropy T*S EENTRO = 0.05062522
eigenvalues EBANDS = -2133.29726517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41082888 eV
energy without entropy = -383.46145411 energy(sigma->0) = -383.42770396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7604220E-04 (-0.2489213E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1405399 magnetization
Broyden mixing:
rms(total) = 0.12409E-03 rms(broyden)= 0.12251E-03
rms(prec ) = 0.15135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.5967 5.8139 3.2199 2.3878 2.3878 1.9566 1.3540 1.3540 1.0866 1.0866
0.8577 0.8577 1.1943 1.1943 0.9637 0.9637 1.0780 0.8333 0.8333 0.8445
0.8445 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.31055702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22463062
PAW double counting = 18952.30403072 -18807.83058169
entropy T*S EENTRO = 0.05061812
eigenvalues EBANDS = -2133.28578992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41090493 eV
energy without entropy = -383.46152305 energy(sigma->0) = -383.42777763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3881872E-04 (-0.1289854E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1405342 magnetization
Broyden mixing:
rms(total) = 0.18911E-03 rms(broyden)= 0.18872E-03
rms(prec ) = 0.21355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.6678 6.0166 3.4979 2.3055 2.3055 1.9908 1.5042 1.5042 1.4078 1.4078
1.1391 1.1391 0.9743 0.9743 0.8569 0.8569 0.9939 0.8546 0.8546 0.8631
0.8631 0.7929 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.32047549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22474379
PAW double counting = 18952.35945598 -18807.88600050
entropy T*S EENTRO = 0.05061374
eigenvalues EBANDS = -2133.27602550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41094375 eV
energy without entropy = -383.46155748 energy(sigma->0) = -383.42781499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1814616E-04 (-0.7583170E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1405451 magnetization
Broyden mixing:
rms(total) = 0.13413E-03 rms(broyden)= 0.13409E-03
rms(prec ) = 0.15253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
8.7306 6.3685 3.8718 2.3660 2.3660 2.1977 1.8338 1.5167 1.5167 1.2539
1.2539 0.9863 0.9863 0.8574 0.8574 1.0541 1.0541 0.9577 0.9577 0.8474
0.8474 0.8963 0.8130 0.4327 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.32326274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22464485
PAW double counting = 18952.30596772 -18807.83247672
entropy T*S EENTRO = 0.05061439
eigenvalues EBANDS = -2133.27319364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41096189 eV
energy without entropy = -383.46157629 energy(sigma->0) = -383.42783336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1742853E-04 (-0.7160984E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1405451 magnetization
Broyden mixing:
rms(total) = 0.88937E-04 rms(broyden)= 0.88295E-04
rms(prec ) = 0.99207E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
8.7797 6.6387 4.1357 2.5413 2.5413 1.9425 1.9425 1.3415 1.3415 1.4378
1.4378 0.8571 0.8571 0.9826 0.9826 0.3212 0.3212 0.4327 1.1379 1.0273
1.0273 0.8542 0.8542 0.8849 0.8849 0.7950 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.32965091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22474001
PAW double counting = 18952.37376435 -18807.90029252
entropy T*S EENTRO = 0.05062381
eigenvalues EBANDS = -2133.26690831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41097932 eV
energy without entropy = -383.46160313 energy(sigma->0) = -383.42785392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3863484E-05 (-0.2647443E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1405451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.19503865
-Hartree energ DENC = -20727.33142738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22475327
PAW double counting = 18952.37660864 -18807.90314660
entropy T*S EENTRO = 0.05062367
eigenvalues EBANDS = -2133.26513902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41098318 eV
energy without entropy = -383.46160686 energy(sigma->0) = -383.42785774
--------------------------------------------------------------------------------------------------------
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 -57.5344 2 -57.4002 3 -57.9473 4 -57.6849 5 -57.5330
6 -58.0485 7 -93.0346 8 -93.4791 9 -93.0130 10 -92.7609
11 -92.7995 12 -93.1594 13 -93.6018 14 -93.1590 15 -92.8659
16 -92.8228 17 -79.3476 18 -79.6996 19 -80.3986 20 -80.2021
21 -79.5907 22 -79.8276 23 -80.4848 24 -80.2804 25 -71.9986
26 -72.2551 27 -72.1902 28 -71.9749 29 -72.1916 30 -72.3766
31 -41.6824 32 -41.5810 33 -43.4120 34 -41.1918 35 -41.1519
36 -41.2479 37 -41.7583 38 -41.7939 39 -41.7184 40 -44.7472
41 -44.6684 42 -39.7142 43 -39.7539 44 -39.7421 45 -39.7387
46 -39.7054 47 -39.7949 48 -42.9082 49 -42.9506 50 -42.8025
51 -42.8851 52 -41.8240 53 -41.7024 54 -43.6400 55 -41.3739
56 -41.3288 57 -41.4381 58 -41.8191 59 -41.8591 60 -41.7913
61 -44.7959 62 -44.6841 63 -39.9219 64 -39.8406 65 -39.8517
66 -39.8511 67 -39.7643 68 -39.8548 69 -42.9573 70 -42.9434
71 -43.0588 72 -43.1066
E-fermi : -5.2235 XC(G=0): -1.0324 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0384 2.00000
2 -24.9722 2.00000
3 -24.4857 2.00000
4 -24.4245 2.00000
5 -24.2045 2.00000
6 -24.0490 2.00000
7 -23.6960 2.00000
8 -23.5298 2.00000
9 -20.5672 2.00000
10 -20.5411 2.00000
11 -20.3597 2.00000
12 -20.3333 2.00000
13 -19.5581 2.00000
14 -19.5490 2.00000
15 -17.3093 2.00000
16 -17.2162 2.00000
17 -16.8349 2.00000
18 -16.6845 2.00000
19 -16.4071 2.00000
20 -16.2566 2.00000
21 -13.7165 2.00000
22 -13.5683 2.00000
23 -13.3856 2.00000
24 -13.2088 2.00000
25 -12.8215 2.00000
26 -12.7793 2.00000
27 -12.5299 2.00000
28 -12.4598 2.00000
29 -12.3123 2.00000
30 -12.1024 2.00000
31 -11.7705 2.00000
32 -11.5929 2.00000
33 -11.4806 2.00000
34 -11.3652 2.00000
35 -11.3000 2.00000
36 -11.2249 2.00000
37 -10.5640 2.00000
38 -10.5380 2.00000
39 -10.2847 2.00000
40 -10.1678 2.00000
41 -10.0198 2.00000
42 -9.9158 2.00000
43 -9.8444 2.00000
44 -9.7665 2.00000
45 -9.6850 2.00000
46 -9.6333 2.00000
47 -9.5402 2.00000
48 -9.5080 2.00000
49 -9.3978 2.00000
50 -9.3421 2.00000
51 -9.2940 2.00000
52 -9.1966 2.00000
53 -9.1115 2.00000
54 -9.0706 2.00000
55 -9.0581 2.00000
56 -8.9248 2.00000
57 -8.7951 2.00000
58 -8.6909 2.00000
59 -8.6365 2.00000
60 -8.6281 2.00000
61 -8.5191 2.00000
62 -8.4516 2.00000
63 -8.2386 2.00000
64 -8.2048 2.00000
65 -8.0995 2.00000
66 -8.0412 2.00000
67 -7.9183 2.00000
68 -7.8921 2.00000
69 -7.8588 2.00000
70 -7.7734 2.00000
71 -7.5583 2.00000
72 -7.5176 2.00000
73 -7.4698 2.00000
74 -7.3393 2.00000
75 -7.2281 2.00000
76 -7.1318 2.00000
77 -7.1096 2.00000
78 -6.9919 2.00000
79 -6.9087 2.00000
80 -6.8241 2.00000
81 -6.8016 2.00000
82 -6.7061 2.00000
83 -6.6758 2.00000
84 -6.5431 2.00000
85 -6.1225 2.00000
86 -6.0506 2.00000
87 -5.9189 2.00001
88 -5.8615 2.00006
89 -5.4565 2.06971
90 -5.4233 2.04998
91 -5.3841 1.98145
92 -5.3578 1.89879
93 -0.8412 -0.00000
94 -0.7437 -0.00000
95 -0.3944 -0.00000
96 -0.3349 -0.00000
97 -0.2120 -0.00000
98 -0.1229 -0.00000
99 -0.0485 -0.00000
100 -0.0180 -0.00000
101 0.1561 0.00000
102 0.2380 0.00000
103 0.2568 0.00000
104 0.3284 0.00000
105 0.3860 0.00000
106 0.3926 0.00000
107 0.5139 0.00000
108 0.5221 0.00000
109 0.5406 0.00000
110 0.6101 0.00000
111 0.6147 0.00000
112 0.6678 0.00000
113 0.6827 0.00000
114 0.7029 0.00000
115 0.7529 0.00000
116 0.7836 0.00000
117 0.7965 0.00000
118 0.8212 0.00000
119 0.8451 0.00000
120 0.8631 0.00000
121 0.8994 0.00000
122 0.9185 0.00000
123 0.9471 0.00000
124 1.0423 0.00000
125 1.0668 0.00000
126 1.0734 0.00000
127 1.0944 0.00000
128 1.1119 0.00000
129 1.1530 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.290 -3.095 0.102 0.201 -0.036 0.015 0.031 -0.006
-3.095 1.341 -0.077 -0.160 0.034 -0.008 -0.018 0.004
0.102 -0.077 1.592 0.000 -0.006 0.137 -0.003 0.006
0.201 -0.160 0.000 1.590 0.004 -0.003 0.132 -0.002
-0.036 0.034 -0.006 0.004 1.608 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4914.43183 4002.81548 5452.93508 620.26555 -459.93195 1292.31552
Hartree 6902.91137 6124.41655 7699.99676 537.96698 -393.74704 1261.87192
E(xc) -723.83063 -724.14489 -723.98837 0.19711 -0.27439 -0.18097
Local -13806.10130-12116.21565-15123.69559 -1154.27462 833.78248 -2559.63431
n-local -65.44233 -61.83651 -63.92811 -0.43023 0.18741 -1.42418
augment 10.89245 10.15536 9.97801 -0.25990 1.42073 0.01314
Kinetic 2745.27019 2741.24089 2724.12293 -3.07543 17.72486 7.58216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1056614 -10.8060310 -11.8165417 0.3894652 -0.8379013 0.5432824
in kB -1.6209871 -1.9236864 -2.1035772 0.0693325 -0.1491629 0.0967150
external PRESSURE = -1.8827503 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.319E+02 -.105E+03 -.967E+02 0.305E+02 0.102E+03 -.110E+01 0.138E+01 0.335E+01 0.191E-03 -.440E-04 0.115E-03
0.573E+02 0.184E+03 0.241E+02 -.570E+02 -.181E+03 -.237E+02 -.332E+00 -.304E+01 -.378E+00 0.220E-03 0.859E-04 0.122E-03
0.154E+03 0.112E+03 0.254E+02 -.152E+03 -.110E+03 -.252E+02 -.180E+01 -.253E+01 -.216E+00 0.982E-04 0.352E-04 0.352E-04
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0.771E+02 -.584E+02 -.106E+03 -.742E+02 0.583E+02 0.105E+03 -.293E+01 0.640E-01 0.951E+00 -.427E-03 0.211E-03 -.133E-03
0.549E+02 -.147E+03 -.598E+02 -.527E+02 0.146E+03 0.584E+02 -.210E+01 0.176E+01 0.137E+01 -.123E-03 -.891E-04 0.543E-04
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0.116E+03 0.221E+02 -.189E+02 -.116E+03 -.250E+02 0.208E+02 -.141E-03 0.297E+01 -.190E+01 0.133E-03 -.509E-04 0.729E-04
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0.520E+02 0.981E+02 0.876E+02 -.539E+02 -.985E+02 -.893E+02 0.189E+01 0.521E+00 0.177E+01 -.864E-03 0.578E-03 -.183E-04
0.736E+02 0.113E+03 -.993E+02 -.752E+02 -.113E+03 0.101E+03 0.168E+01 0.241E+00 -.196E+01 -.658E-03 0.132E-04 -.141E-03
-.829E+02 -.492E+02 0.267E+03 0.118E+03 0.426E+02 -.279E+03 -.348E+02 0.665E+01 0.121E+02 0.332E-03 -.383E-04 0.182E-03
0.779E+02 -.637E+02 -.104E+03 -.853E+02 0.620E+02 0.122E+03 0.728E+01 0.168E+01 -.175E+02 0.758E-03 -.169E-03 0.413E-03
0.651E+02 -.115E+03 0.242E+03 -.311E+02 0.107E+03 -.241E+03 -.340E+02 0.858E+01 -.142E+01 0.180E-03 -.114E-03 0.425E-05
0.233E+03 -.228E+03 -.564E+02 -.217E+03 0.262E+03 0.491E+02 -.158E+02 -.339E+02 0.719E+01 0.125E-03 -.998E-04 0.159E-03
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-.648E+01 0.554E+02 -.138E+02 0.621E+01 -.568E+02 0.147E+02 0.286E+00 0.140E+01 -.929E+00 0.286E-03 0.389E-03 0.142E-03
0.946E+02 0.426E+02 -.203E+03 -.933E+02 -.583E+02 0.206E+03 -.138E+01 0.157E+02 -.353E+01 0.101E-03 0.397E-04 -.329E-03
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-.374E+02 0.124E+03 0.216E+01 0.362E+02 -.125E+03 -.191E+01 0.124E+01 0.293E+00 -.243E+00 -.433E-03 0.533E-03 -.355E-04
-.669E+02 0.798E+02 -.210E+03 0.535E+02 -.853E+02 0.217E+03 0.133E+02 0.535E+01 -.627E+01 0.163E-03 0.251E-03 0.114E-03
-.728E+02 0.181E+03 0.994E+02 0.594E+02 -.181E+03 -.105E+03 0.135E+02 0.291E+00 0.521E+01 -.137E-05 0.763E-05 -.329E-04
0.439E+02 0.271E+02 -.724E+02 -.455E+02 -.297E+02 0.766E+02 0.162E+01 0.264E+01 -.426E+01 0.450E-04 0.170E-05 0.296E-04
0.852E+01 -.742E+02 -.421E+02 -.733E+01 0.791E+02 0.438E+02 -.119E+01 -.485E+01 -.176E+01 0.492E-04 -.248E-04 0.309E-04
0.443E+02 -.514E+02 0.756E+02 -.503E+02 0.552E+02 -.794E+02 0.600E+01 -.387E+01 0.375E+01 0.544E-04 -.180E-04 0.192E-04
0.270E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.544E+02 0.773E+00 0.234E+01 -.479E+01 0.585E-04 0.257E-04 0.309E-04
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0.495E+02 0.581E+02 0.412E+02 -.534E+02 -.598E+02 -.445E+02 0.384E+01 0.165E+01 0.331E+01 0.392E-04 0.594E-05 0.111E-04
0.719E+02 0.139E+02 0.470E+02 -.758E+02 -.133E+02 -.507E+02 0.388E+01 -.606E+00 0.368E+01 0.243E-04 0.489E-05 0.868E-06
0.570E+02 0.400E+02 -.477E+02 -.593E+02 -.418E+02 0.522E+02 0.230E+01 0.172E+01 -.452E+01 0.239E-04 0.114E-04 0.218E-04
0.361E+01 0.682E+02 0.274E+02 -.407E+00 -.722E+02 -.291E+02 -.319E+01 0.401E+01 0.173E+01 0.315E-04 0.644E-05 0.299E-05
0.652E+02 -.607E+02 0.926E+02 -.699E+02 0.648E+02 -.983E+02 0.467E+01 -.404E+01 0.564E+01 0.231E-04 -.136E-04 -.144E-04
0.113E+03 0.282E+01 -.442E+02 -.121E+03 -.493E+01 0.475E+02 0.739E+01 0.211E+01 -.326E+01 0.784E-05 -.184E-04 0.355E-04
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0.852E+01 -.626E+02 -.284E+02 -.856E+01 0.650E+02 0.303E+02 0.537E-01 -.241E+01 -.191E+01 0.722E-04 -.130E-03 -.194E-04
-.148E+02 0.379E+02 -.945E+01 0.167E+02 -.401E+02 0.113E+02 -.168E+01 0.196E+01 -.173E+01 -.234E-03 0.172E-03 -.772E-04
-.670E+01 0.268E+02 0.550E+02 0.675E+01 -.278E+02 -.578E+02 -.118E+00 0.981E+00 0.288E+01 -.813E-04 0.142E-03 0.154E-03
0.261E+02 0.601E+02 -.228E+01 -.280E+02 -.621E+02 0.109E+01 0.193E+01 0.207E+01 0.121E+01 0.517E-04 0.136E-03 0.245E-04
-.171E+02 0.432E+02 -.318E+02 0.195E+02 -.446E+02 0.330E+02 -.246E+01 0.143E+01 -.123E+01 -.117E-03 0.142E-03 -.919E-04
0.859E+02 -.188E+02 -.259E+02 -.925E+02 0.209E+02 0.247E+02 0.669E+01 -.222E+01 0.116E+01 0.257E-03 -.625E-04 -.831E-05
-.177E+02 -.443E+02 -.783E+02 0.210E+02 0.486E+02 0.830E+02 -.326E+01 -.433E+01 -.471E+01 -.104E-03 -.129E-03 -.222E-03
-.531E+02 -.308E+02 0.571E+02 0.590E+02 0.323E+02 -.607E+02 -.597E+01 -.137E+01 0.357E+01 -.387E-03 -.684E-04 0.129E-03
0.383E+01 -.604E+02 -.586E+02 -.373E+01 0.639E+02 0.648E+02 -.234E-01 -.343E+01 -.619E+01 -.145E-03 -.193E-03 -.294E-03
-.208E+02 -.109E+02 -.853E+02 0.202E+02 0.110E+02 0.906E+02 0.732E+00 -.701E-01 -.521E+01 -.263E-04 0.417E-04 0.179E-04
-.948E+02 0.145E+02 -.729E+01 0.997E+02 -.161E+02 0.650E+01 -.499E+01 0.158E+01 0.792E+00 -.405E-05 0.274E-04 -.124E-04
-.388E+02 -.592E+02 0.798E+02 0.422E+02 0.657E+02 -.833E+02 -.338E+01 -.644E+01 0.348E+01 -.673E-04 -.206E-04 -.221E-04
0.110E+02 -.945E+01 -.832E+02 -.109E+02 0.897E+01 0.884E+02 -.126E+00 0.426E+00 -.533E+01 -.901E-04 0.627E-04 0.729E-05
0.415E+02 0.295E+02 0.186E-01 -.445E+02 -.337E+02 -.187E+01 0.277E+01 0.418E+01 0.199E+01 -.172E-03 0.581E-04 -.702E-04
0.445E+02 -.620E+02 -.757E+01 -.472E+02 0.666E+02 0.631E+01 0.259E+01 -.453E+01 0.127E+01 -.111E-03 0.120E-04 -.351E-04
0.115E+02 -.818E+02 0.140E+02 -.116E+02 0.867E+02 -.161E+02 0.185E+00 -.493E+01 0.209E+01 -.286E-04 -.535E-04 0.198E-04
0.408E+01 -.358E+02 -.732E+02 -.381E+01 0.363E+02 0.785E+02 -.260E+00 -.589E+00 -.531E+01 -.296E-04 -.189E-04 0.199E-04
0.623E+02 -.148E+02 -.262E+00 -.670E+02 0.125E+02 -.805E+00 0.479E+01 0.227E+01 0.104E+01 -.353E-04 -.222E-04 0.648E-05
-.317E+02 -.884E+02 0.879E+02 0.334E+02 0.947E+02 -.930E+02 -.168E+01 -.627E+01 0.512E+01 -.207E-04 -.257E-04 -.325E-04
-.364E+02 -.876E+02 -.738E+02 0.367E+02 0.932E+02 0.796E+02 -.278E+00 -.570E+01 -.589E+01 -.180E-04 -.871E-05 0.375E-04
-.463E+02 0.149E+02 0.516E+02 0.470E+02 -.151E+02 -.546E+02 -.692E+00 0.157E+00 0.298E+01 0.627E-04 0.120E-03 -.833E-04
-.712E+02 0.267E+02 -.192E+02 0.736E+02 -.276E+02 0.209E+02 -.242E+01 0.866E+00 -.172E+01 0.123E-03 0.486E-04 -.832E-06
0.368E+02 0.440E+02 -.368E-02 -.393E+02 -.453E+02 0.970E+00 0.261E+01 0.134E+01 -.970E+00 -.254E-03 0.243E-04 0.227E-04
0.630E+01 0.118E+01 0.524E+02 -.683E+01 0.594E+00 -.548E+02 0.546E+00 -.177E+01 0.249E+01 -.161E-03 0.169E-03 -.103E-03
0.368E+02 -.205E+01 -.281E+02 -.392E+02 0.406E+01 0.283E+02 0.236E+01 -.198E+01 -.251E+00 -.222E-03 0.101E-03 -.324E-04
0.174E+02 0.577E+02 -.248E+02 -.184E+02 -.607E+02 0.252E+02 0.107E+01 0.289E+01 -.378E+00 -.140E-03 -.734E-04 0.163E-04
-.278E+02 -.580E+02 -.544E+02 0.291E+02 0.650E+02 0.560E+02 -.125E+01 -.694E+01 -.157E+01 0.439E-04 0.324E-03 0.922E-04
-.761E+02 0.571E+02 -.450E+02 0.818E+02 -.612E+02 0.465E+02 -.569E+01 0.412E+01 -.149E+01 0.243E-03 -.139E-03 0.905E-04
-.697E+02 0.125E+02 0.655E+02 0.747E+02 -.111E+02 -.703E+02 -.508E+01 -.142E+01 0.484E+01 0.293E-03 0.895E-04 -.290E-03
-.337E+02 0.848E+02 -.313E+02 0.356E+02 -.904E+02 0.355E+02 -.184E+01 0.560E+01 -.416E+01 0.945E-04 -.323E-03 0.224E-03
-----------------------------------------------------------------------------------------------
0.337E+02 -.544E+02 -.337E+02 -.263E-12 -.284E-13 -.355E-13 -.338E+02 0.544E+02 0.337E+02 -.242E-02 0.440E-02 -.282E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34033 10.55131 4.77989 0.024459 -0.010387 0.022879
7.88798 7.93097 4.07766 0.003421 -0.022566 -0.003615
3.98800 9.12824 3.31558 -0.022048 -0.004635 -0.007047
19.57977 12.79719 7.39574 -0.021279 0.031819 0.016265
16.73326 11.60782 7.60058 -0.087681 -0.042052 0.038566
17.97702 15.51228 7.37402 0.037373 -0.004244 0.001636
7.94952 9.79567 4.15999 -0.089961 -0.040006 -0.070094
4.93636 10.71916 3.57834 -0.017967 0.071935 -0.027382
10.67814 10.80592 5.30704 -0.069780 0.059806 -0.008038
13.28853 9.47823 5.21298 -0.106628 0.016673 -0.083219
11.11762 8.44772 7.16846 -0.048656 -0.099779 0.137276
18.37828 11.51265 6.74856 0.022780 -0.051718 0.023897
19.42948 14.52067 6.70905 0.021657 0.053661 -0.025650
19.21938 8.43895 6.63705 0.019116 -0.066027 -0.008410
17.24952 6.42697 5.56310 -0.078595 0.037342 0.024932
17.09933 7.31379 8.49529 0.136237 0.082387 0.061481
8.30788 10.39440 2.66013 0.043315 0.040511 0.047972
9.13177 10.24600 5.22058 -0.087142 -0.040940 0.017578
5.65731 11.25218 2.16165 0.028899 -0.047359 0.102019
3.87306 11.92995 4.01787 0.082481 -0.032035 -0.068003
18.11778 11.68453 5.12482 0.088023 0.024541 -0.135248
18.97625 10.00870 7.05637 0.033213 -0.008996 0.003482
19.32349 14.27802 5.05519 -0.006129 0.030012 -0.036911
20.83524 15.38966 6.93584 -0.027845 0.152661 0.123135
11.69607 9.52458 5.91300 0.018224 -0.036767 -0.031382
10.24250 9.19734 8.45870 -0.084000 0.056928 -0.086199
13.78376 11.13415 5.16145 0.353438 0.005795 0.080915
17.83689 7.41277 6.89545 0.031374 0.035967 0.002384
18.15592 7.70383 9.80269 -0.118659 -0.122811 -0.134261
18.28544 5.16683 4.99635 0.082702 0.031818 -0.093864
5.99338 9.99085 5.66412 -0.008950 -0.019414 0.019384
6.58799 11.56659 5.13585 -0.003769 0.025908 -0.007288
7.56414 10.86103 2.22648 -0.025090 -0.014468 -0.016201
7.72258 7.46298 5.05941 0.007494 0.020410 0.007079
8.83645 7.54417 3.67440 0.003991 -0.003611 0.012793
7.08620 7.60099 3.39804 0.010272 0.001078 0.017334
3.19459 9.26271 2.56562 -0.031300 -0.016893 -0.023174
3.51620 8.78799 4.25040 -0.014036 -0.011478 0.013446
4.64484 8.31808 2.96613 0.019425 0.011110 -0.006284
5.09618 11.71408 1.52165 -0.054321 0.045276 -0.060489
3.02420 11.65637 4.39304 -0.089197 -0.005128 0.033768
11.17264 11.21179 3.97054 -0.035904 0.026045 -0.099578
10.65394 11.97254 6.24072 0.018705 -0.030669 -0.009373
14.08894 8.53998 6.03980 0.149378 -0.146989 0.124658
13.34644 8.99753 3.79336 -0.065342 0.026737 0.069194
10.17592 7.44910 6.58137 0.012244 0.016002 0.015153
12.31139 7.76927 7.75757 -0.041413 0.051927 -0.049804
9.29238 9.52578 8.28637 0.052407 -0.057919 -0.008413
10.70658 9.82260 9.11404 0.067550 -0.021618 -0.008441
14.65339 11.32418 4.65822 -0.062975 0.143768 -0.021117
13.80240 11.61667 6.06164 0.074662 0.021289 -0.047086
19.42066 12.82087 8.48743 0.125703 0.061504 0.038681
20.62121 12.47045 7.22135 -0.083100 -0.008640 0.007112
18.53990 12.47241 4.72355 -0.026653 -0.003986 0.051494
16.77071 11.52094 8.69887 0.029648 -0.052128 -0.126467
16.16728 10.75645 7.19191 -0.238055 0.045257 0.141698
16.20823 12.53737 7.34055 -0.077694 0.012490 0.005320
17.95150 16.52476 6.93982 0.025609 -0.032372 -0.026733
18.04587 15.62848 8.46715 0.007940 -0.015668 0.021935
17.00676 15.03931 7.15883 0.049323 -0.045243 -0.024860
19.52090 15.03053 4.47344 -0.009176 -0.035725 0.048239
20.83925 16.05928 7.64100 0.009532 -0.095253 -0.117528
19.55149 8.33748 5.18166 0.018057 -0.012635 0.014868
20.38644 8.01140 7.46186 -0.009173 -0.056847 -0.026168
15.99335 5.78518 6.05701 0.050470 0.043138 -0.004175
17.00149 7.28166 4.36624 0.016086 0.001469 0.037034
15.97016 8.27907 8.61017 -0.040551 0.029243 -0.023459
16.60490 5.91947 8.66372 0.010790 -0.051176 0.005498
18.34269 8.67990 10.01100 0.043345 0.046477 0.037275
18.96914 7.12616 10.00125 0.019074 0.036699 0.009683
19.01807 5.37279 4.31911 -0.057277 0.003172 0.041347
18.55370 4.38635 5.58900 -0.008069 -0.032673 0.048550
-----------------------------------------------------------------------------------
total drift: -0.010729 -0.016974 0.011830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4109831834 eV
energy without entropy= -383.4616068562 energy(sigma->0) = -383.42785774
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.672 1.495 0.013 2.180
5 0.672 1.510 0.017 2.199
6 0.671 1.501 0.017 2.189
7 0.667 0.961 0.335 1.963
8 0.673 0.960 0.318 1.950
9 0.679 0.966 0.270 1.915
10 0.682 0.990 0.239 1.911
11 0.679 0.979 0.234 1.892
12 0.668 0.968 0.340 1.976
13 0.672 0.956 0.316 1.944
14 0.673 0.963 0.274 1.910
15 0.678 0.978 0.235 1.891
16 0.680 0.978 0.234 1.892
17 1.243 2.950 0.010 4.204
18 1.236 2.973 0.005 4.215
19 1.242 2.953 0.010 4.205
20 1.245 2.943 0.011 4.199
21 1.243 2.950 0.010 4.204
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.246 2.941 0.010 4.197
25 0.974 2.200 0.006 3.179
26 0.965 2.229 0.014 3.208
27 0.972 2.220 0.015 3.207
28 0.974 2.190 0.006 3.170
29 0.962 2.239 0.014 3.214
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.162 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 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.154
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.77 3.04 91.92
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): 686.941
User time (sec): 609.802
System time (sec): 77.139
Elapsed time (sec): 687.723
Maximum memory used (kb): 1304272.
Average memory used (kb): N/A
Minor page faults: 376267
Major page faults: 0
Voluntary context switches: 12618