iterations/neb0_image04_iter35_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 05:27:43
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 0.271- 34 1.10 36 1.10 35 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 0.651 0.639 0.493- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.557 0.582 0.504- 55 1.10 56 1.10 57 1.10 12 1.85
6 0.599 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 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 0.349- 45 1.48 44 1.50 25 1.73 27 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.86
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.596 0.267- 41 0.97 8 1.66
21 0.605 0.584 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.694 0.768 0.464- 62 0.96 13 1.67
25 0.390 0.477 0.395- 10 1.73 9 1.75 11 1.76
26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73
27 0.461 0.557 0.348- 51 1.02 50 1.04 10 1.74
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.101- 19 0.97
41 0.100 0.584 0.292- 20 0.97
42 0.373 0.560 0.265- 9 1.48
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.454 0.254- 10 1.48
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.516- 11 1.49
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.312- 27 1.04
51 0.465 0.578 0.409- 27 1.02
52 0.646 0.640 0.566- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.619 0.624 0.314- 21 0.98
55 0.556 0.574 0.577- 5 1.10
56 0.539 0.540 0.472- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.50
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.01
72 0.619 0.219 0.374- 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)
0.210928350 0.527828220 0.318550670
0.262689580 0.397138530 0.270811130
0.132594190 0.456466210 0.220556110
0.651103140 0.639178240 0.493341090
0.557175550 0.581552610 0.504100330
0.599460190 0.775628320 0.492916310
0.264543810 0.490232770 0.277106140
0.164340280 0.536015440 0.237851110
0.355920220 0.540444050 0.353740730
0.443081240 0.473927420 0.349313090
0.370444330 0.422541420 0.478266510
0.612018510 0.575389740 0.448424330
0.647321290 0.725333000 0.448046190
0.640550870 0.421729730 0.442810360
0.575342990 0.320620500 0.371459760
0.570111420 0.365963540 0.566753010
0.276639320 0.521004110 0.177756080
0.304478480 0.511573910 0.347528530
0.188550250 0.562282910 0.143647490
0.129010500 0.596377800 0.266608290
0.605315520 0.583665190 0.338837320
0.631285980 0.500069480 0.470523460
0.644014310 0.713663750 0.337591500
0.694486060 0.767610840 0.463883350
0.390043890 0.476852570 0.395126550
0.341041810 0.460126110 0.563533460
0.460566390 0.556661630 0.348422520
0.594808300 0.370094350 0.460567240
0.605406590 0.384867870 0.653780990
0.610048320 0.257830050 0.333539840
0.199303620 0.499214220 0.376954290
0.219109870 0.578627250 0.342392470
0.251810950 0.543859040 0.147858200
0.257376590 0.373608310 0.336126520
0.294313700 0.377723680 0.244219690
0.235925350 0.380488860 0.225881520
0.106144690 0.463154850 0.170428050
0.116896750 0.439144340 0.282883440
0.154737340 0.416299320 0.197037210
0.169767430 0.585491210 0.100762260
0.100399750 0.583782200 0.291901680
0.372511210 0.560242220 0.264552350
0.355022500 0.598840990 0.414917810
0.469302650 0.425045860 0.404625950
0.446453060 0.454113410 0.254394960
0.339158510 0.373356650 0.437440500
0.410241340 0.388338810 0.516489070
0.309580030 0.476764320 0.551971280
0.356891190 0.491177860 0.607066970
0.489186700 0.567371450 0.312349490
0.464578870 0.578432830 0.409070960
0.645960140 0.639859740 0.566139660
0.685256760 0.621335000 0.481116640
0.619235240 0.624138010 0.314452750
0.555916830 0.573601160 0.576641070
0.539243380 0.539736960 0.472442280
0.540187290 0.628843510 0.487331420
0.598648170 0.826137640 0.463511110
0.601534910 0.781219370 0.565976310
0.567206990 0.751796840 0.478236250
0.650912340 0.751447580 0.299486860
0.694991300 0.801803850 0.509136920
0.651809310 0.417044350 0.345846180
0.679783180 0.401366250 0.497746080
0.533571220 0.288860140 0.404083470
0.567005480 0.363391520 0.291789330
0.532646870 0.414850190 0.574187480
0.553436610 0.296036090 0.578228470
0.611914430 0.433834500 0.668067170
0.632642400 0.356165900 0.667280670
0.634509260 0.268665370 0.289133340
0.619231870 0.219420940 0.374256550
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)
0.21092835 0.52782822 0.31855067
0.26268958 0.39713853 0.27081113
0.13259419 0.45646621 0.22055611
0.65110314 0.63917824 0.49334109
0.55717555 0.58155261 0.50410033
0.59946019 0.77562832 0.49291631
0.26454381 0.49023277 0.27710614
0.16434028 0.53601544 0.23785111
0.35592022 0.54044405 0.35374073
0.44308124 0.47392742 0.34931309
0.37044433 0.42254142 0.47826651
0.61201851 0.57538974 0.44842433
0.64732129 0.72533300 0.44804619
0.64055087 0.42172973 0.44281036
0.57534299 0.32062050 0.37145976
0.57011142 0.36596354 0.56675301
0.27663932 0.52100411 0.17775608
0.30447848 0.51157391 0.34752853
0.18855025 0.56228291 0.14364749
0.12901050 0.59637780 0.26660829
0.60531552 0.58366519 0.33883732
0.63128598 0.50006948 0.47052346
0.64401431 0.71366375 0.33759150
0.69448606 0.76761084 0.46388335
0.39004389 0.47685257 0.39512655
0.34104181 0.46012611 0.56353346
0.46056639 0.55666163 0.34842252
0.59480830 0.37009435 0.46056724
0.60540659 0.38486787 0.65378099
0.61004832 0.25783005 0.33353984
0.19930362 0.49921422 0.37695429
0.21910987 0.57862725 0.34239247
0.25181095 0.54385904 0.14785820
0.25737659 0.37360831 0.33612652
0.29431370 0.37772368 0.24421969
0.23592535 0.38048886 0.22588152
0.10614469 0.46315485 0.17042805
0.11689675 0.43914434 0.28288344
0.15473734 0.41629932 0.19703721
0.16976743 0.58549121 0.10076226
0.10039975 0.58378220 0.29190168
0.37251121 0.56024222 0.26455235
0.35502250 0.59884099 0.41491781
0.46930265 0.42504586 0.40462595
0.44645306 0.45411341 0.25439496
0.33915851 0.37335665 0.43744050
0.41024134 0.38833881 0.51648907
0.30958003 0.47676432 0.55197128
0.35689119 0.49117786 0.60706697
0.48918670 0.56737145 0.31234949
0.46457887 0.57843283 0.40907096
0.64596014 0.63985974 0.56613966
0.68525676 0.62133500 0.48111664
0.61923524 0.62413801 0.31445275
0.55591683 0.57360116 0.57664107
0.53924338 0.53973696 0.47244228
0.54018729 0.62884351 0.48733142
0.59864817 0.82613764 0.46351111
0.60153491 0.78121937 0.56597631
0.56720699 0.75179684 0.47823625
0.65091234 0.75144758 0.29948686
0.69499130 0.80180385 0.50913692
0.65180931 0.41704435 0.34584618
0.67978318 0.40136625 0.49774608
0.53357122 0.28886014 0.40408347
0.56700548 0.36339152 0.29178933
0.53264687 0.41485019 0.57418748
0.55343661 0.29603609 0.57822847
0.61191443 0.43383450 0.66806717
0.63264240 0.35616590 0.66728067
0.63450926 0.26866537 0.28913334
0.61923187 0.21942094 0.37425655
position of ions in cartesian coordinates (Angst):
6.32785050 10.55656440 4.77826005
7.88068740 7.94277060 4.06216695
3.97782570 9.12932420 3.30834165
19.53309420 12.78356480 7.40011635
16.71526650 11.63105220 7.56150495
17.98380570 15.51256640 7.39374465
7.93631430 9.80465540 4.15659210
4.93020840 10.72030880 3.56776665
10.67760660 10.80888100 5.30611095
13.29243720 9.47854840 5.23969635
11.11332990 8.45082840 7.17399765
18.36055530 11.50779480 6.72636495
19.41963870 14.50666000 6.72069285
19.21652610 8.43459460 6.64215540
17.26028970 6.41241000 5.57189640
17.10334260 7.31927080 8.50129515
8.29917960 10.42008220 2.66634120
9.13435440 10.23147820 5.21292795
5.65650750 11.24565820 2.15471235
3.87031500 11.92755600 3.99912435
18.15946560 11.67330380 5.08255980
18.93857940 10.00138960 7.05785190
19.32042930 14.27327500 5.06387250
20.83458180 15.35221680 6.95825025
11.70131670 9.53705140 5.92689825
10.23125430 9.20252220 8.45300190
13.81699170 11.13323260 5.22633780
17.84424900 7.40188700 6.90850860
18.16219770 7.69735740 9.80671485
18.30144960 5.15660100 5.00309760
5.97910860 9.98428440 5.65431435
6.57329610 11.57254500 5.13588705
7.55432850 10.87718080 2.21787300
7.72129770 7.47216620 5.04189780
8.82941100 7.55447360 3.66329535
7.07776050 7.60977720 3.38822280
3.18434070 9.26309700 2.55642075
3.50690250 8.78288680 4.24325160
4.64212020 8.32598640 2.95555815
5.09302290 11.70982420 1.51143390
3.01199250 11.67564400 4.37852520
11.17533630 11.20484440 3.96828525
10.65067500 11.97681980 6.22376715
14.07907950 8.50091720 6.06938925
13.39359180 9.08226820 3.81592440
10.17475530 7.46713300 6.56160750
12.30724020 7.76677620 7.74733605
9.28740090 9.53528640 8.27956920
10.70673570 9.82355720 9.10600455
14.67560100 11.34742900 4.68524235
13.93736610 11.56865660 6.13606440
19.37880420 12.79719480 8.49209490
20.55770280 12.42670000 7.21674960
18.57705720 12.48276020 4.71679125
16.67750490 11.47202320 8.64961605
16.17730140 10.79473920 7.08663420
16.20561870 12.57687020 7.30997130
17.95944510 16.52275280 6.95266665
18.04604730 15.62438740 8.48964465
17.01620970 15.03593680 7.17354375
19.52737020 15.02895160 4.49230290
20.84973900 16.03607700 7.63705380
19.55427930 8.34088700 5.18769270
20.39349540 8.02732500 7.46619120
16.00713660 5.77720280 6.06125205
17.01016440 7.26783040 4.37683995
15.97940610 8.29700380 8.61281220
16.60309830 5.92072180 8.67342705
18.35743290 8.67669000 10.02100755
18.97927200 7.12331800 10.00921005
19.03527780 5.37330740 4.33700010
18.57695610 4.38841880 5.61384825
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1417 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448465E+04 (-0.4421147E+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 = 14393.13044870
-Hartree energ DENC = -19910.59788816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94291827
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00943745
eigenvalues EBANDS = -1103.87017822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.46469022 eV
energy without entropy = 1448.45525277 energy(sigma->0) = 1448.46154440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220648E+04 (-0.1143964E+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 = 14393.13044870
-Hartree energ DENC = -19910.59788816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94291827
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04196580
eigenvalues EBANDS = -2324.55051519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81688160 eV
energy without entropy = 227.77491581 energy(sigma->0) = 227.80289300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5928398E+03 (-0.5894887E+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 = 14393.13044870
-Hartree energ DENC = -19910.59788816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94291827
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03794031
eigenvalues EBANDS = -2917.38631910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.02294779 eV
energy without entropy = -365.06088811 energy(sigma->0) = -365.03559456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6832516E+02 (-0.6808148E+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 = 14393.13044870
-Hartree energ DENC = -19910.59788816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94291827
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03850458
eigenvalues EBANDS = -2985.71204796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34811239 eV
energy without entropy = -433.38661697 energy(sigma->0) = -433.36094725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1529027E+01 (-0.1526405E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2793080 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -19910.59788816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94291827
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899220
eigenvalues EBANDS = -2987.24156298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87713979 eV
energy without entropy = -434.91613199 energy(sigma->0) = -434.89013719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592959E+02 (-0.1487114E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3786710 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20339.54203777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23589973
PAW double counting = 10138.51804697 -9993.03103704
entropy T*S EENTRO = 0.04442377
eigenvalues EBANDS = -2532.54499564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94754568 eV
energy without entropy = -388.99196945 energy(sigma->0) = -388.96235360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467212E+01 (-0.1315303E+01)
number of electron 184.0000007 magnetization
augmentation part 6.0915170 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20481.99226112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41819905
PAW double counting = 15040.16068018 -14895.38780042
entropy T*S EENTRO = 0.02763839
eigenvalues EBANDS = -2394.07894364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48033326 eV
energy without entropy = -385.50797165 energy(sigma->0) = -385.48954605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480495E+01 (-0.1926225E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1839566 magnetization
Broyden mixing:
rms(total) = 0.43293E+00 rms(broyden)= 0.43285E+00
rms(prec ) = 0.45333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
2.2282 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20555.95642673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44121644
PAW double counting = 17284.82616201 -17140.26846007
entropy T*S EENTRO = 0.05606898
eigenvalues EBANDS = -2322.47055284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99983792 eV
energy without entropy = -384.05590690 energy(sigma->0) = -384.01852758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5134886E+00 (-0.1745967E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1629089 magnetization
Broyden mixing:
rms(total) = 0.12047E+00 rms(broyden)= 0.12029E+00
rms(prec ) = 0.14002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.3337 1.0699 1.0699 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20636.42355811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41163491
PAW double counting = 18897.77812246 -18753.50608278
entropy T*S EENTRO = 0.02772599
eigenvalues EBANDS = -2245.14634604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48634927 eV
energy without entropy = -383.51407527 energy(sigma->0) = -383.49559127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8112772E-01 (-0.1569604E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1502155 magnetization
Broyden mixing:
rms(total) = 0.91718E-01 rms(broyden)= 0.91675E-01
rms(prec ) = 0.10803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.2873 1.1985 0.8832 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20657.97823945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11843017
PAW double counting = 19060.97685941 -18916.70123271
entropy T*S EENTRO = 0.03117212
eigenvalues EBANDS = -2224.22436539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40522155 eV
energy without entropy = -383.43639367 energy(sigma->0) = -383.41561226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3042240E-01 (-0.1287883E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1455993 magnetization
Broyden mixing:
rms(total) = 0.85221E-01 rms(broyden)= 0.85092E-01
rms(prec ) = 0.10190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.2361 1.4033 1.1058 1.1058 0.8892 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20669.69090638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28984262
PAW double counting = 19042.43248113 -18898.10428148
entropy T*S EENTRO = 0.04889413
eigenvalues EBANDS = -2212.72298347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37479916 eV
energy without entropy = -383.42369329 energy(sigma->0) = -383.39109720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2364025E-01 (-0.1110949E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1462840 magnetization
Broyden mixing:
rms(total) = 0.98523E-01 rms(broyden)= 0.98245E-01
rms(prec ) = 0.11187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.0392 1.9671 1.0625 1.0625 0.7414 0.7414 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20681.76148372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48585982
PAW double counting = 19033.95992703 -18889.58778447
entropy T*S EENTRO = 0.05288587
eigenvalues EBANDS = -2200.87271773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35115891 eV
energy without entropy = -383.40404477 energy(sigma->0) = -383.36878753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1149348E-01 (-0.2435461E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1468373 magnetization
Broyden mixing:
rms(total) = 0.55404E-01 rms(broyden)= 0.55074E-01
rms(prec ) = 0.70006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.2109 2.2109 1.1059 1.1059 0.7794 0.6854 0.6854 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20691.36415947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65813689
PAW double counting = 19031.18110480 -18886.78929752
entropy T*S EENTRO = 0.05395308
eigenvalues EBANDS = -2191.45155750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33966543 eV
energy without entropy = -383.39361851 energy(sigma->0) = -383.35764979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1417768E-01 (-0.1693617E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1428796 magnetization
Broyden mixing:
rms(total) = 0.36412E-01 rms(broyden)= 0.36303E-01
rms(prec ) = 0.46455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.5047 2.5047 1.1059 1.1059 0.8751 0.7185 0.7185 0.4055 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20703.43049187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86192674
PAW double counting = 19030.81710107 -18886.40292028
entropy T*S EENTRO = 0.04872029
eigenvalues EBANDS = -2179.59197800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32548775 eV
energy without entropy = -383.37420805 energy(sigma->0) = -383.34172785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1131635E-02 (-0.2157756E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1406030 magnetization
Broyden mixing:
rms(total) = 0.49551E-01 rms(broyden)= 0.49426E-01
rms(prec ) = 0.57607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.7451 2.7451 1.1407 1.1407 1.0033 0.8747 0.8747 0.4108 0.4108 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20713.86893789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01185036
PAW double counting = 19017.32662465 -18872.88900462
entropy T*S EENTRO = 0.05116868
eigenvalues EBANDS = -2169.32821159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32435612 eV
energy without entropy = -383.37552480 energy(sigma->0) = -383.34141235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8835931E-03 (-0.1076669E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1399278 magnetization
Broyden mixing:
rms(total) = 0.22864E-01 rms(broyden)= 0.22822E-01
rms(prec ) = 0.28858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
3.3237 2.5304 1.2720 1.2720 0.9330 0.9330 0.9647 0.8220 0.4311 0.4311
0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20724.83614699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14441431
PAW double counting = 18998.69541511 -18854.24163189
entropy T*S EENTRO = 0.04899623
eigenvalues EBANDS = -2158.50844078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32523971 eV
energy without entropy = -383.37423594 energy(sigma->0) = -383.34157179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1044646E-01 (-0.9081662E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1400953 magnetization
Broyden mixing:
rms(total) = 0.19321E-01 rms(broyden)= 0.19206E-01
rms(prec ) = 0.23583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
3.6714 2.5095 1.4121 1.4121 0.9281 0.9281 1.0276 1.0276 0.5579 0.4489
0.4489 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20734.32657048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22789059
PAW double counting = 18983.64549765 -18839.18561240
entropy T*S EENTRO = 0.05074311
eigenvalues EBANDS = -2149.11978894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33568617 eV
energy without entropy = -383.38642929 energy(sigma->0) = -383.35260055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8871348E-02 (-0.2890873E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1396340 magnetization
Broyden mixing:
rms(total) = 0.87878E-02 rms(broyden)= 0.87620E-02
rms(prec ) = 0.11513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
4.3404 2.3561 2.0559 1.1776 1.1776 1.0158 1.0158 0.8894 0.8894 0.6008
0.4490 0.4490 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20740.24941885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26369862
PAW double counting = 18972.35611448 -18827.89381680
entropy T*S EENTRO = 0.04955338
eigenvalues EBANDS = -2143.24284265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34455752 eV
energy without entropy = -383.39411091 energy(sigma->0) = -383.36107532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8291813E-02 (-0.1413476E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1393089 magnetization
Broyden mixing:
rms(total) = 0.75783E-02 rms(broyden)= 0.75628E-02
rms(prec ) = 0.94812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
5.4862 2.5379 2.5379 1.2265 1.2265 1.0285 1.0127 1.0127 0.8374 0.8374
0.6102 0.4481 0.4481 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20745.17893347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29406959
PAW double counting = 18971.41580166 -18826.95211599
entropy T*S EENTRO = 0.04941334
eigenvalues EBANDS = -2138.35323876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35284933 eV
energy without entropy = -383.40226267 energy(sigma->0) = -383.36932045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8157405E-02 (-0.7212157E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1392211 magnetization
Broyden mixing:
rms(total) = 0.40393E-02 rms(broyden)= 0.40304E-02
rms(prec ) = 0.51776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
6.0044 2.8328 2.3952 1.4492 1.2438 1.2438 1.0482 1.0482 0.8446 0.8446
0.8325 0.6173 0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20748.46786684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29743117
PAW double counting = 18970.79394117 -18826.32900906
entropy T*S EENTRO = 0.04975294
eigenvalues EBANDS = -2135.07741042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36100674 eV
energy without entropy = -383.41075968 energy(sigma->0) = -383.37759105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6008695E-02 (-0.5993596E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1395710 magnetization
Broyden mixing:
rms(total) = 0.57190E-02 rms(broyden)= 0.56969E-02
rms(prec ) = 0.65395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
6.4406 3.1211 2.4049 1.5811 1.5811 1.2105 0.9949 0.9949 0.9019 0.9019
0.8437 0.8437 0.5881 0.4481 0.4481 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20749.45243301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28936326
PAW double counting = 18974.78379705 -18830.31794470
entropy T*S EENTRO = 0.05008218
eigenvalues EBANDS = -2134.09203450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36701544 eV
energy without entropy = -383.41709761 energy(sigma->0) = -383.38370949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3995760E-02 (-0.1910368E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1392526 magnetization
Broyden mixing:
rms(total) = 0.31849E-02 rms(broyden)= 0.31845E-02
rms(prec ) = 0.36910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
7.1971 3.5509 2.3224 2.3224 1.3664 1.3664 1.0048 1.0048 0.8682 0.8682
0.9598 0.9598 0.8739 0.5943 0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.10995460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28605457
PAW double counting = 18979.23719693 -18834.77205571
entropy T*S EENTRO = 0.04991728
eigenvalues EBANDS = -2133.43432396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37101120 eV
energy without entropy = -383.42092848 energy(sigma->0) = -383.38765029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2931035E-02 (-0.2701557E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1391146 magnetization
Broyden mixing:
rms(total) = 0.26547E-02 rms(broyden)= 0.26372E-02
rms(prec ) = 0.30014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
7.5021 3.7204 2.4539 2.4539 1.3150 1.3150 1.1998 0.9416 0.9416 1.0061
1.0061 0.8652 0.8652 0.8650 0.5988 0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.49532367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28103762
PAW double counting = 18981.78202168 -18837.31630215
entropy T*S EENTRO = 0.04973770
eigenvalues EBANDS = -2133.04726770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37394223 eV
energy without entropy = -383.42367993 energy(sigma->0) = -383.39052146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1081353E-02 (-0.5698896E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1391141 magnetization
Broyden mixing:
rms(total) = 0.77225E-03 rms(broyden)= 0.76752E-03
rms(prec ) = 0.94828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
7.9010 4.1531 2.6191 2.6191 1.9653 1.2012 1.1223 1.1223 0.9526 0.9526
1.0548 1.0548 0.8760 0.8760 0.9114 0.5977 0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.60962969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28011170
PAW double counting = 18981.52322703 -18837.05747979
entropy T*S EENTRO = 0.04981636
eigenvalues EBANDS = -2132.93322347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37502358 eV
energy without entropy = -383.42483994 energy(sigma->0) = -383.39162904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9732553E-03 (-0.5493004E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1391244 magnetization
Broyden mixing:
rms(total) = 0.80941E-03 rms(broyden)= 0.80713E-03
rms(prec ) = 0.92009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
8.0423 4.7958 2.5191 2.5191 2.0420 1.5694 1.1413 1.1413 0.9539 0.9539
0.8788 0.8788 1.0534 0.9318 0.9318 0.9553 0.5977 0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.69049554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27818407
PAW double counting = 18980.20845784 -18835.74282504
entropy T*S EENTRO = 0.04981088
eigenvalues EBANDS = -2132.85128335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37599684 eV
energy without entropy = -383.42580772 energy(sigma->0) = -383.39260046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2506117E-03 (-0.5722119E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1391156 magnetization
Broyden mixing:
rms(total) = 0.65248E-03 rms(broyden)= 0.65231E-03
rms(prec ) = 0.74658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6827
8.2784 5.0035 2.6249 2.6249 2.0094 2.0094 1.1651 1.1651 0.9799 0.9799
0.8831 0.8831 1.0895 1.0049 1.0049 0.8801 0.8801 0.5980 0.4482 0.4482
0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.70511499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27778577
PAW double counting = 18980.49951044 -18836.03405131
entropy T*S EENTRO = 0.04982459
eigenvalues EBANDS = -2132.83635624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37624745 eV
energy without entropy = -383.42607204 energy(sigma->0) = -383.39285565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1614205E-03 (-0.7310431E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1391255 magnetization
Broyden mixing:
rms(total) = 0.22475E-03 rms(broyden)= 0.22183E-03
rms(prec ) = 0.27313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
8.3569 5.3287 2.6123 2.6123 2.0671 2.0671 1.2494 1.2494 1.1773 0.9704
0.9704 1.0463 1.0463 0.8825 0.8825 0.8783 0.8422 0.8422 0.5979 0.4482
0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.72188247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27745487
PAW double counting = 18980.23809581 -18835.77251728
entropy T*S EENTRO = 0.04981152
eigenvalues EBANDS = -2132.81952561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37640887 eV
energy without entropy = -383.42622039 energy(sigma->0) = -383.39301271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6658612E-04 (-0.2231399E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1391229 magnetization
Broyden mixing:
rms(total) = 0.22773E-03 rms(broyden)= 0.22730E-03
rms(prec ) = 0.26569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
8.5033 5.6700 3.0684 2.5387 1.9140 1.9140 1.4310 1.4310 1.4618 0.9801
0.9801 1.0980 1.0980 0.8950 0.8950 0.9413 0.9413 0.8480 0.8480 0.5980
0.4482 0.4482 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.73001598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27748573
PAW double counting = 18980.32023950 -18835.85471787
entropy T*S EENTRO = 0.04981529
eigenvalues EBANDS = -2132.81143641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37647546 eV
energy without entropy = -383.42629074 energy(sigma->0) = -383.39308055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8369635E-04 (-0.2974681E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1391122 magnetization
Broyden mixing:
rms(total) = 0.27075E-03 rms(broyden)= 0.27047E-03
rms(prec ) = 0.30543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
8.7075 5.9857 3.5797 2.5115 2.0418 1.9340 1.9340 1.2831 1.2831 1.2773
0.9623 0.9623 0.8935 0.8935 1.0177 1.0177 0.9372 0.9372 0.4482 0.4482
0.3752 0.5980 0.8892 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.74541708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27762617
PAW double counting = 18980.04054503 -18835.57502208
entropy T*S EENTRO = 0.04980842
eigenvalues EBANDS = -2132.79625390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37655915 eV
energy without entropy = -383.42636757 energy(sigma->0) = -383.39316196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3237652E-04 (-0.1816865E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1391197 magnetization
Broyden mixing:
rms(total) = 0.10643E-03 rms(broyden)= 0.10504E-03
rms(prec ) = 0.12032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
8.7036 6.2376 3.7581 2.4165 2.4165 1.8588 1.8588 1.3638 1.3638 1.2002
1.2002 0.9687 0.9687 0.3752 0.4482 0.4482 0.8927 0.8927 0.9632 0.9632
1.0523 0.5980 0.8682 0.8682 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.75343398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27761185
PAW double counting = 18980.01575168 -18835.55021416
entropy T*S EENTRO = 0.04981309
eigenvalues EBANDS = -2132.78827429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37659153 eV
energy without entropy = -383.42640462 energy(sigma->0) = -383.39319589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1290260E-04 (-0.6328952E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1391180 magnetization
Broyden mixing:
rms(total) = 0.76202E-04 rms(broyden)= 0.76119E-04
rms(prec ) = 0.88001E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
8.7993 6.5607 4.3017 2.6343 2.6343 1.8041 1.8041 1.4322 1.4322 1.3400
1.3400 0.3752 0.4482 0.4482 0.9657 0.9657 0.8907 0.8907 1.1974 0.9578
0.9578 1.0134 1.0134 0.5980 0.8750 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.75609634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27763032
PAW double counting = 18980.04949683 -18835.58396466
entropy T*S EENTRO = 0.04981196
eigenvalues EBANDS = -2132.78563684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37660443 eV
energy without entropy = -383.42641639 energy(sigma->0) = -383.39320842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1530697E-04 (-0.6828973E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1391207 magnetization
Broyden mixing:
rms(total) = 0.61795E-04 rms(broyden)= 0.61692E-04
rms(prec ) = 0.66678E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
8.8433 6.9233 4.5730 2.8858 2.4819 2.0270 2.0270 1.3141 1.3141 1.4522
1.3028 1.3028 0.9692 0.9692 0.3752 0.4482 0.4482 0.8925 0.8925 1.0280
1.0280 0.9295 0.9295 0.5980 0.8705 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.76017131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27759371
PAW double counting = 18980.10374420 -18835.63820981
entropy T*S EENTRO = 0.04981070
eigenvalues EBANDS = -2132.78154152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37661974 eV
energy without entropy = -383.42643044 energy(sigma->0) = -383.39322330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3368736E-05 (-0.2040587E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1391207 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14393.13044870
-Hartree energ DENC = -20750.76119949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27760000
PAW double counting = 18980.11742263 -18835.65188948
entropy T*S EENTRO = 0.04981138
eigenvalues EBANDS = -2132.78052244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37662311 eV
energy without entropy = -383.42643449 energy(sigma->0) = -383.39322690
--------------------------------------------------------------------------------------------------------
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 -57.5442 2 -57.3769 3 -57.9458 4 -57.6406 5 -57.5435
6 -58.0478 7 -93.0162 8 -93.4770 9 -92.9936 10 -92.7370
11 -92.7857 12 -93.1559 13 -93.5943 14 -93.1713 15 -92.8648
16 -92.8311 17 -79.3236 18 -79.6593 19 -80.4270 20 -80.2183
21 -79.5705 22 -79.8357 23 -80.5060 24 -80.2766 25 -71.9722
26 -72.2628 27 -72.1455 28 -71.9869 29 -72.2062 30 -72.3693
31 -41.6878 32 -41.5884 33 -43.3588 34 -41.1880 35 -41.1450
36 -41.2477 37 -41.7459 38 -41.7762 39 -41.7073 40 -44.7173
41 -44.6405 42 -39.7011 43 -39.7703 44 -39.6608 45 -39.8120
46 -39.6953 47 -39.8293 48 -42.9683 49 -42.9497 50 -42.6038
51 -42.8602 52 -41.8195 53 -41.7325 54 -43.5902 55 -41.4106
56 -41.3521 57 -41.4409 58 -41.8165 59 -41.8474 60 -41.7887
61 -44.8312 62 -44.7891 63 -39.9352 64 -39.8560 65 -39.8858
66 -39.8498 67 -39.7686 68 -39.8149 69 -42.9036 70 -42.9372
71 -43.1005 72 -43.0703
E-fermi : -5.2313 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0714 2.00000
2 -24.9881 2.00000
3 -24.5232 2.00000
4 -24.4263 2.00000
5 -24.1797 2.00000
6 -24.0045 2.00000
7 -23.6791 2.00000
8 -23.4806 2.00000
9 -20.5467 2.00000
10 -20.5329 2.00000
11 -20.3574 2.00000
12 -20.3190 2.00000
13 -19.5744 2.00000
14 -19.5262 2.00000
15 -17.3343 2.00000
16 -17.2081 2.00000
17 -16.8545 2.00000
18 -16.6789 2.00000
19 -16.4281 2.00000
20 -16.2557 2.00000
21 -13.7360 2.00000
22 -13.5754 2.00000
23 -13.3972 2.00000
24 -13.2067 2.00000
25 -12.8102 2.00000
26 -12.7880 2.00000
27 -12.5659 2.00000
28 -12.4997 2.00000
29 -12.2898 2.00000
30 -12.0943 2.00000
31 -11.7391 2.00000
32 -11.5769 2.00000
33 -11.4956 2.00000
34 -11.3424 2.00000
35 -11.3165 2.00000
36 -11.0134 2.00000
37 -10.5771 2.00000
38 -10.5322 2.00000
39 -10.2862 2.00000
40 -10.1666 2.00000
41 -10.0232 2.00000
42 -9.9117 2.00000
43 -9.8615 2.00000
44 -9.7684 2.00000
45 -9.6943 2.00000
46 -9.6355 2.00000
47 -9.5358 2.00000
48 -9.5175 2.00000
49 -9.4047 2.00000
50 -9.3924 2.00000
51 -9.3009 2.00000
52 -9.2296 2.00000
53 -9.1092 2.00000
54 -9.0695 2.00000
55 -9.0560 2.00000
56 -8.9106 2.00000
57 -8.8277 2.00000
58 -8.6874 2.00000
59 -8.6512 2.00000
60 -8.6217 2.00000
61 -8.5091 2.00000
62 -8.4436 2.00000
63 -8.2111 2.00000
64 -8.1805 2.00000
65 -8.1220 2.00000
66 -8.0545 2.00000
67 -7.8999 2.00000
68 -7.8902 2.00000
69 -7.8416 2.00000
70 -7.7737 2.00000
71 -7.5457 2.00000
72 -7.4870 2.00000
73 -7.4612 2.00000
74 -7.3374 2.00000
75 -7.2252 2.00000
76 -7.1321 2.00000
77 -7.0985 2.00000
78 -6.9759 2.00000
79 -6.8960 2.00000
80 -6.8153 2.00000
81 -6.8118 2.00000
82 -6.6995 2.00000
83 -6.6834 2.00000
84 -6.5212 2.00000
85 -6.1255 2.00000
86 -6.0620 2.00000
87 -5.9045 2.00002
88 -5.8580 2.00009
89 -5.4439 2.06101
90 -5.4285 2.04726
91 -5.3931 1.98478
92 -5.3677 1.90684
93 -0.8292 -0.00000
94 -0.7553 -0.00000
95 -0.3932 -0.00000
96 -0.3278 -0.00000
97 -0.2097 -0.00000
98 -0.1060 -0.00000
99 -0.0428 -0.00000
100 -0.0252 -0.00000
101 0.1562 0.00000
102 0.2391 0.00000
103 0.2658 0.00000
104 0.3350 0.00000
105 0.3888 0.00000
106 0.3964 0.00000
107 0.5094 0.00000
108 0.5194 0.00000
109 0.5444 0.00000
110 0.6167 0.00000
111 0.6240 0.00000
112 0.6669 0.00000
113 0.6855 0.00000
114 0.7054 0.00000
115 0.7602 0.00000
116 0.7862 0.00000
117 0.8009 0.00000
118 0.8200 0.00000
119 0.8417 0.00000
120 0.8619 0.00000
121 0.9024 0.00000
122 0.9205 0.00000
123 0.9461 0.00000
124 1.0435 0.00000
125 1.0741 0.00000
126 1.0782 0.00000
127 1.0995 0.00000
128 1.1123 0.00000
129 1.1555 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.289 -3.094 0.096 0.196 -0.035 0.014 0.031 -0.006
-3.094 1.341 -0.072 -0.156 0.033 -0.008 -0.017 0.003
0.096 -0.072 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.196 -0.156 -0.001 1.589 0.003 -0.003 0.131 -0.002
-0.035 0.033 -0.006 0.003 1.608 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 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 4931.71567 4004.14597 5457.25603 627.49627 -458.32169 1299.82880
Hartree 6917.82943 6128.63798 7704.29890 542.46504 -390.89756 1268.21759
E(xc) -723.89623 -724.17748 -724.05572 0.21953 -0.30892 -0.12061
Local -13839.05287-12121.99325-15131.89059 -1165.04091 828.90001 -2571.86525
n-local -65.07043 -62.08997 -63.34850 -0.57544 0.25337 -2.15372
augment 10.86517 10.14523 9.99203 -0.28285 1.39762 0.01149
Kinetic 2746.17603 2741.78668 2723.46058 -3.42292 19.32221 6.43425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6704841 -10.7821031 -11.5245152 0.8587319 0.3450560 0.3525632
in kB -1.5435170 -1.9194268 -2.0515908 0.1528712 0.0614268 0.0627632
external PRESSURE = -1.8381782 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
-----------------------------------------------------------------------------------------------
0.975E+02 -.324E+02 -.107E+03 -.964E+02 0.311E+02 0.103E+03 -.104E+01 0.128E+01 0.329E+01 -.883E-04 -.325E-05 0.790E-05
0.569E+02 0.183E+03 0.256E+02 -.565E+02 -.180E+03 -.253E+02 -.367E+00 -.314E+01 -.310E+00 -.524E-04 -.728E-04 -.371E-04
0.154E+03 0.113E+03 0.250E+02 -.152E+03 -.110E+03 -.247E+02 -.172E+01 -.256E+01 -.279E+00 -.503E-04 0.779E-05 0.586E-05
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0.769E+02 -.620E+02 -.106E+03 -.738E+02 0.622E+02 0.105E+03 -.338E+01 -.357E+00 0.340E+00 0.178E-03 -.423E-04 0.795E-04
0.537E+02 -.149E+03 -.613E+02 -.515E+02 0.148E+03 0.600E+02 -.219E+01 0.167E+01 0.125E+01 0.551E-04 -.434E-04 0.538E-04
0.825E+02 0.541E+02 -.292E+01 -.848E+02 -.559E+02 0.136E+01 0.239E+01 0.184E+01 0.152E+01 -.134E-03 -.494E-04 -.754E-04
0.116E+03 0.232E+02 -.189E+02 -.116E+03 -.260E+02 0.209E+02 0.134E+00 0.273E+01 -.186E+01 -.661E-04 0.595E-05 0.351E-04
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0.515E+02 0.987E+02 0.870E+02 -.536E+02 -.993E+02 -.889E+02 0.211E+01 0.674E+00 0.188E+01 0.230E-03 -.164E-03 0.881E-05
0.752E+02 0.112E+03 -.100E+03 -.765E+02 -.112E+03 0.102E+03 0.133E+01 0.168E+00 -.179E+01 0.207E-03 -.445E-04 0.336E-04
-.841E+02 -.539E+02 0.265E+03 0.119E+03 0.481E+02 -.277E+03 -.349E+02 0.583E+01 0.115E+02 -.901E-04 -.413E-04 -.696E-04
0.762E+02 -.594E+02 -.102E+03 -.830E+02 0.568E+02 0.119E+03 0.677E+01 0.260E+01 -.171E+02 -.263E-03 0.115E-04 -.107E-03
0.652E+02 -.114E+03 0.244E+03 -.313E+02 0.106E+03 -.242E+03 -.340E+02 0.861E+01 -.129E+01 -.655E-04 -.737E-04 0.221E-04
0.235E+03 -.228E+03 -.556E+02 -.219E+03 0.261E+03 0.484E+02 -.159E+02 -.331E+02 0.732E+01 -.156E-04 -.699E-04 0.583E-04
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-.545E+01 0.526E+02 -.140E+02 0.511E+01 -.537E+02 0.152E+02 0.265E+00 0.104E+01 -.126E+01 -.110E-03 -.125E-03 -.492E-04
0.963E+02 0.427E+02 -.203E+03 -.951E+02 -.582E+02 0.207E+03 -.102E+01 0.156E+02 -.351E+01 -.457E-04 0.220E-04 0.132E-03
0.236E+01 -.132E+03 0.843E+02 -.191E+02 0.136E+03 -.944E+02 0.176E+02 -.303E+01 0.978E+01 0.286E-03 0.473E-04 0.736E-04
-.381E+02 0.127E+03 0.180E+01 0.369E+02 -.127E+03 -.163E+01 0.124E+01 0.498E+00 -.334E+00 0.226E-03 -.226E-03 0.206E-04
-.672E+02 0.798E+02 -.211E+03 0.539E+02 -.852E+02 0.217E+03 0.134E+02 0.548E+01 -.609E+01 0.178E-04 -.890E-04 -.185E-03
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0.439E+02 0.277E+02 -.721E+02 -.455E+02 -.304E+02 0.763E+02 0.163E+01 0.271E+01 -.421E+01 -.260E-04 0.116E-05 0.868E-05
0.853E+01 -.741E+02 -.423E+02 -.737E+01 0.790E+02 0.441E+02 -.118E+01 -.485E+01 -.176E+01 -.237E-04 0.217E-05 0.644E-05
0.434E+02 -.506E+02 0.764E+02 -.493E+02 0.543E+02 -.801E+02 0.592E+01 -.374E+01 0.382E+01 -.841E-05 -.637E-05 -.680E-05
0.266E+02 0.636E+02 -.495E+02 -.274E+02 -.660E+02 0.544E+02 0.742E+00 0.236E+01 -.481E+01 -.112E-04 -.190E-04 -.117E-04
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0.496E+02 0.583E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.387E+01 0.168E+01 0.330E+01 -.319E-05 -.127E-04 -.328E-05
0.718E+02 0.139E+02 0.470E+02 -.756E+02 -.133E+02 -.507E+02 0.387E+01 -.599E+00 0.367E+01 -.180E-04 0.259E-05 -.835E-05
0.568E+02 0.402E+02 -.476E+02 -.591E+02 -.420E+02 0.520E+02 0.228E+01 0.174E+01 -.449E+01 -.166E-04 0.121E-05 0.165E-04
0.334E+01 0.680E+02 0.276E+02 -.131E+00 -.720E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 -.234E-05 -.684E-05 -.441E-05
0.648E+02 -.604E+02 0.924E+02 -.693E+02 0.643E+02 -.979E+02 0.459E+01 -.398E+01 0.555E+01 -.184E-04 -.217E-05 -.131E-04
0.113E+03 0.680E+00 -.440E+02 -.120E+03 -.254E+01 0.472E+02 0.733E+01 0.188E+01 -.324E+01 0.772E-05 -.413E-05 0.844E-05
-.108E+02 -.349E+02 0.492E+02 0.119E+02 0.359E+02 -.522E+02 -.109E+01 -.887E+00 0.290E+01 -.177E-04 0.227E-04 -.384E-04
0.858E+01 -.629E+02 -.279E+02 -.864E+01 0.654E+02 0.299E+02 0.450E-01 -.247E+01 -.192E+01 -.174E-04 0.446E-04 0.174E-04
-.139E+02 0.388E+02 -.924E+01 0.155E+02 -.407E+02 0.108E+02 -.157E+01 0.194E+01 -.165E+01 0.691E-04 -.718E-04 0.264E-04
-.730E+01 0.249E+02 0.561E+02 0.741E+01 -.259E+02 -.593E+02 -.236E+00 0.819E+00 0.303E+01 0.237E-04 -.477E-04 -.570E-04
0.261E+02 0.600E+02 -.168E+01 -.280E+02 -.621E+02 0.443E+00 0.193E+01 0.204E+01 0.127E+01 -.137E-04 -.595E-04 -.218E-04
-.169E+02 0.437E+02 -.316E+02 0.193E+02 -.451E+02 0.328E+02 -.249E+01 0.146E+01 -.120E+01 0.365E-04 -.522E-04 0.175E-04
0.861E+02 -.193E+02 -.257E+02 -.930E+02 0.216E+02 0.245E+02 0.676E+01 -.229E+01 0.119E+01 -.878E-04 0.287E-04 0.107E-04
-.182E+02 -.440E+02 -.782E+02 0.215E+02 0.482E+02 0.829E+02 -.333E+01 -.428E+01 -.466E+01 0.307E-04 0.534E-04 0.738E-04
-.498E+02 -.321E+02 0.586E+02 0.548E+02 0.334E+02 -.621E+02 -.553E+01 -.148E+01 0.358E+01 0.770E-04 0.252E-04 -.377E-04
-.528E+00 -.562E+02 -.602E+02 0.124E+01 0.595E+02 0.669E+02 -.785E+00 -.319E+01 -.642E+01 0.340E-04 0.428E-04 0.555E-04
-.205E+02 -.105E+02 -.859E+02 0.199E+02 0.106E+02 0.911E+02 0.710E+00 -.249E-01 -.523E+01 0.958E-05 -.879E-05 -.310E-05
-.948E+02 0.156E+02 -.729E+01 0.999E+02 -.173E+02 0.647E+01 -.497E+01 0.177E+01 0.852E+00 -.778E-05 -.135E-04 -.330E-05
-.392E+02 -.601E+02 0.774E+02 0.425E+02 0.666E+02 -.805E+02 -.333E+01 -.655E+01 0.318E+01 0.435E-04 0.163E-04 -.144E-04
0.147E+02 -.641E+01 -.825E+02 -.148E+02 0.565E+01 0.877E+02 0.261E+00 0.804E+00 -.532E+01 0.315E-04 -.101E-04 0.384E-05
0.400E+02 0.290E+02 0.402E+01 -.430E+02 -.330E+02 -.620E+01 0.260E+01 0.410E+01 0.229E+01 0.705E-04 -.127E-04 0.366E-04
0.435E+02 -.629E+02 -.766E+01 -.460E+02 0.673E+02 0.651E+01 0.247E+01 -.454E+01 0.120E+01 0.433E-04 -.728E-05 0.276E-04
0.112E+02 -.818E+02 0.142E+02 -.113E+02 0.867E+02 -.163E+02 0.179E+00 -.491E+01 0.212E+01 0.106E-04 -.663E-05 0.886E-05
0.417E+01 -.357E+02 -.732E+02 -.391E+01 0.362E+02 0.785E+02 -.223E+00 -.561E+00 -.530E+01 0.112E-04 -.791E-05 0.325E-04
0.621E+02 -.151E+02 -.287E+00 -.668E+02 0.128E+02 -.793E+00 0.476E+01 0.229E+01 0.106E+01 0.955E-05 -.107E-04 0.112E-04
-.328E+02 -.894E+02 0.872E+02 0.346E+02 0.957E+02 -.923E+02 -.177E+01 -.635E+01 0.507E+01 0.136E-04 -.167E-04 -.130E-04
-.377E+02 -.899E+02 -.727E+02 0.381E+02 0.961E+02 0.788E+02 -.383E+00 -.606E+01 -.591E+01 -.460E-05 -.419E-04 -.904E-05
-.465E+02 0.149E+02 0.515E+02 0.472E+02 -.151E+02 -.545E+02 -.705E+00 0.135E+00 0.298E+01 -.925E-06 -.431E-04 0.312E-04
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.269E+02 0.208E+02 -.243E+01 0.822E+00 -.170E+01 -.322E-04 -.268E-04 -.106E-04
0.369E+02 0.441E+02 0.712E-01 -.396E+02 -.455E+02 0.943E+00 0.265E+01 0.134E+01 -.978E+00 0.775E-04 -.290E-05 -.940E-06
0.645E+01 0.138E+01 0.524E+02 -.699E+01 0.410E+00 -.549E+02 0.553E+00 -.177E+01 0.249E+01 0.570E-04 -.528E-04 0.458E-04
0.365E+02 -.230E+01 -.282E+02 -.389E+02 0.427E+01 0.284E+02 0.233E+01 -.199E+01 -.237E+00 0.840E-04 -.433E-04 0.403E-05
0.176E+02 0.576E+02 -.249E+02 -.186E+02 -.604E+02 0.253E+02 0.106E+01 0.286E+01 -.381E+00 0.580E-04 0.305E-04 -.326E-04
-.283E+02 -.575E+02 -.546E+02 0.296E+02 0.641E+02 0.562E+02 -.129E+01 -.679E+01 -.157E+01 -.255E-05 -.796E-04 -.458E-04
-.762E+02 0.567E+02 -.451E+02 0.818E+02 -.607E+02 0.466E+02 -.568E+01 0.406E+01 -.151E+01 -.478E-04 0.314E-04 -.589E-04
-.703E+02 0.118E+02 0.652E+02 0.756E+02 -.103E+02 -.702E+02 -.518E+01 -.152E+01 0.485E+01 -.504E-04 0.719E-05 0.862E-04
-.343E+02 0.838E+02 -.322E+02 0.361E+02 -.891E+02 0.364E+02 -.185E+01 0.544E+01 -.423E+01 -.137E-04 0.102E-03 -.297E-04
-----------------------------------------------------------------------------------------------
0.335E+02 -.555E+02 -.332E+02 -.377E-12 0.426E-13 0.142E-13 -.334E+02 0.555E+02 0.333E+02 0.147E-02 -.239E-02 0.306E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32785 10.55656 4.77826 0.047499 -0.030365 0.014348
7.88069 7.94277 4.06217 -0.009383 -0.048716 0.017961
3.97783 9.12932 3.30834 -0.001423 -0.011563 -0.013358
19.53309 12.78356 7.40012 0.139934 0.062058 0.022533
16.71527 11.63105 7.56150 -0.351805 -0.149426 -0.207719
17.98381 15.51257 7.39374 -0.016021 -0.016176 -0.018867
7.93631 9.80466 4.15659 0.072647 -0.018865 -0.038575
4.93021 10.72031 3.56777 -0.034624 -0.076784 0.061716
10.67761 10.80888 5.30611 -0.095489 -0.094373 -0.078930
13.29244 9.47855 5.23970 0.258363 0.163922 0.256921
11.11333 8.45083 7.17400 -0.065025 -0.040934 -0.075333
18.36056 11.50779 6.72636 -0.003101 -0.036733 -0.095751
19.41964 14.50666 6.72069 0.041050 0.093708 0.016713
19.21653 8.43459 6.64216 0.050827 0.039392 0.000312
17.26029 6.41241 5.57190 0.017674 0.121829 0.023181
17.10334 7.31927 8.50130 0.020252 -0.055064 0.113853
8.29918 10.42008 2.66634 -0.031342 0.104910 -0.073332
9.13435 10.23148 5.21293 -0.068707 0.025482 0.023219
5.65651 11.24566 2.15471 -0.094890 0.097349 -0.130311
3.87031 11.92756 3.99912 -0.205511 0.085141 0.050387
18.15947 11.67330 5.08256 0.075925 -0.003189 0.222034
18.93858 10.00139 7.05785 0.037441 -0.015562 -0.026595
19.32043 14.27328 5.06387 -0.046580 -0.008530 0.046482
20.83458 15.35222 6.95825 0.040741 -0.127997 -0.186842
11.70132 9.53705 5.92690 -0.074320 -0.106864 -0.016346
10.23125 9.20252 8.45300 0.136207 0.030120 0.052625
13.81699 11.13323 5.22634 0.880153 0.090089 -0.319466
17.84425 7.40189 6.90851 0.029740 -0.028937 -0.164786
18.16220 7.69736 9.80671 0.066851 0.154009 0.033405
18.30145 5.15660 5.00310 -0.062471 -0.070498 0.154987
5.97911 9.98428 5.65431 -0.010300 0.020231 0.033557
6.57330 11.57254 5.13589 -0.024427 -0.009309 0.006636
7.55433 10.87718 2.21787 0.071110 -0.090785 0.078576
7.72130 7.47217 5.04190 -0.021842 0.004562 0.068325
8.82941 7.55447 3.66330 0.020660 0.019455 -0.030328
7.07776 7.60978 3.38822 -0.018678 -0.020425 -0.028884
3.18434 9.26310 2.55642 0.000281 -0.022166 0.007616
3.50690 8.78289 4.24325 0.016657 0.014539 -0.035202
4.64212 8.32599 2.95556 -0.013607 -0.005331 -0.001448
5.09302 11.70982 1.51143 0.079012 -0.060259 0.079768
3.01199 11.67564 4.37853 0.131106 0.019393 -0.063679
11.17534 11.20484 3.96829 -0.014280 0.031470 -0.113629
10.65067 11.97682 6.22377 -0.017188 0.071901 0.081152
14.07908 8.50092 6.06939 -0.027100 0.047231 -0.074371
13.39359 9.08227 3.81592 -0.125554 -0.176798 -0.201433
10.17476 7.46713 6.56161 -0.009523 -0.028121 0.038749
12.30724 7.76678 7.74734 -0.026506 0.027616 0.019765
9.28740 9.53529 8.27957 -0.096198 0.002443 -0.032838
10.70674 9.82356 9.10600 -0.004861 -0.036366 -0.017161
14.67560 11.34743 4.68524 -0.555303 -0.133286 0.138995
13.93737 11.56866 6.13606 -0.070779 0.123385 0.270738
19.37880 12.79719 8.49209 0.094606 0.050383 0.020896
20.55770 12.42670 7.21675 0.149313 0.037718 0.026046
18.57706 12.48276 4.71679 -0.060381 -0.028953 0.046744
16.67750 11.47202 8.64962 0.177618 0.043036 -0.083261
16.17730 10.79474 7.08663 -0.409020 0.079355 0.113672
16.20562 12.57687 7.30997 -0.023064 -0.139196 0.049395
17.95945 16.52275 6.95267 0.019326 -0.042784 0.016621
18.04605 15.62439 8.48964 0.030349 -0.005976 -0.060115
17.01621 15.03594 7.17354 0.022237 -0.015186 -0.016213
19.52737 15.02895 4.49230 0.009409 0.020302 -0.015719
20.84974 16.03608 7.63705 -0.003519 0.194449 0.187922
19.55428 8.34089 5.18769 0.007050 -0.031689 0.015153
20.39350 8.02733 7.46619 -0.037720 -0.046405 -0.032005
16.00714 5.77720 6.06125 -0.034357 -0.021162 0.035713
17.01016 7.26783 4.37684 0.019677 0.014798 0.027375
15.97941 8.29700 8.61281 0.011551 -0.017731 -0.019881
16.60310 5.92072 8.67343 0.014127 0.054469 -0.006439
18.35743 8.67669 10.02101 -0.038954 -0.170554 -0.025269
18.97927 7.12332 10.00921 -0.065714 0.027465 -0.035501
19.03528 5.37331 4.33700 0.090300 0.016045 -0.073856
18.57696 4.38842 5.61385 -0.010126 0.054801 -0.060646
-----------------------------------------------------------------------------------
total drift: 0.018681 -0.019637 0.027930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3766231075 eV
energy without entropy= -383.4264344881 energy(sigma->0) = -383.39322690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.180
2 0.672 1.507 0.017 2.196
3 0.671 1.504 0.017 2.192
4 0.673 1.504 0.013 2.190
5 0.673 1.510 0.017 2.200
6 0.671 1.501 0.017 2.189
7 0.667 0.962 0.335 1.964
8 0.673 0.963 0.321 1.957
9 0.679 0.965 0.268 1.913
10 0.682 0.989 0.238 1.909
11 0.679 0.982 0.235 1.896
12 0.667 0.970 0.340 1.977
13 0.672 0.959 0.318 1.949
14 0.673 0.963 0.274 1.910
15 0.678 0.979 0.234 1.892
16 0.679 0.978 0.236 1.893
17 1.243 2.950 0.010 4.203
18 1.236 2.972 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.244 2.945 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.949 0.011 4.204
25 0.974 2.200 0.006 3.180
26 0.964 2.233 0.014 3.211
27 0.975 2.209 0.015 3.199
28 0.975 2.192 0.006 3.172
29 0.962 2.235 0.014 3.211
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 683.197
User time (sec): 615.060
System time (sec): 68.138
Elapsed time (sec): 686.266
Maximum memory used (kb): 1305916.
Average memory used (kb): N/A
Minor page faults: 377065
Major page faults: 0
Voluntary context switches: 12568