iterations/neb0_image05_iter23_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.530 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212930960 0.527282440 0.322490700
0.264876890 0.397095930 0.273685030
0.134688730 0.456025530 0.223776620
0.647493910 0.638688600 0.490113030
0.551503230 0.581157970 0.492892560
0.597352600 0.775665750 0.490035520
0.266853400 0.490282970 0.280714480
0.166235290 0.535728790 0.241513330
0.358276490 0.539505480 0.356764870
0.447117870 0.474759260 0.356861140
0.372627020 0.422337860 0.481289700
0.608161720 0.574900450 0.442622310
0.644938150 0.725258530 0.445258210
0.638122520 0.422088990 0.438646090
0.573239100 0.320664150 0.368254810
0.568041260 0.366567830 0.563166770
0.279443570 0.523306550 0.182862050
0.306788970 0.510599400 0.351659180
0.190698640 0.561636710 0.147231730
0.130879480 0.596824240 0.268500640
0.605249560 0.583105410 0.332966150
0.627549500 0.499972930 0.466527800
0.640591920 0.714436380 0.334814760
0.692566400 0.766595910 0.460922930
0.392893860 0.476485650 0.398467950
0.343518570 0.460176210 0.566661360
0.468168930 0.555076660 0.361611210
0.592795470 0.369895810 0.456747190
0.603371180 0.385369850 0.650002710
0.608177020 0.257938720 0.330822330
0.201312050 0.498665570 0.380961770
0.220777050 0.578120900 0.346648470
0.253942390 0.543492530 0.152119700
0.259722420 0.374089850 0.339512760
0.296597180 0.378057080 0.246933880
0.238100670 0.380014310 0.228980270
0.108175590 0.462258390 0.173726220
0.119147410 0.438311430 0.285968660
0.157085420 0.416215570 0.200154720
0.172193790 0.584717320 0.104018910
0.102493050 0.584482780 0.294566460
0.374681900 0.559468230 0.266925520
0.357179560 0.598338750 0.417841100
0.471505910 0.422929180 0.409916770
0.449550100 0.457257730 0.260235890
0.341202050 0.373214940 0.440918900
0.412152100 0.388130780 0.520419790
0.311911370 0.476676420 0.555627630
0.359538050 0.490611100 0.610601690
0.492139000 0.569385940 0.317438630
0.473832220 0.577033980 0.421768730
0.643178290 0.640075760 0.563154420
0.681515510 0.619894370 0.477692390
0.617756500 0.625262960 0.310844100
0.551283340 0.571255310 0.564966440
0.530254170 0.543354860 0.460995260
0.536553430 0.630693180 0.480913820
0.596584900 0.826087310 0.460620040
0.599397620 0.781192290 0.562977930
0.565280280 0.751524260 0.474844060
0.648648690 0.751805350 0.296846830
0.692896130 0.801613740 0.505573760
0.649635460 0.417069980 0.341902440
0.677292370 0.401778440 0.493460270
0.531462270 0.288731700 0.401146510
0.565054890 0.363534900 0.288774840
0.530862130 0.416003950 0.569673140
0.550906780 0.297125010 0.575001010
0.609848210 0.433880540 0.665154890
0.630293850 0.356284550 0.663339440
0.632834600 0.269071350 0.286642170
0.617746950 0.220159430 0.372114760
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)
0.21293096 0.52728244 0.32249070
0.26487689 0.39709593 0.27368503
0.13468873 0.45602553 0.22377662
0.64749391 0.63868860 0.49011303
0.55150323 0.58115797 0.49289256
0.59735260 0.77566575 0.49003552
0.26685340 0.49028297 0.28071448
0.16623529 0.53572879 0.24151333
0.35827649 0.53950548 0.35676487
0.44711787 0.47475926 0.35686114
0.37262702 0.42233786 0.48128970
0.60816172 0.57490045 0.44262231
0.64493815 0.72525853 0.44525821
0.63812252 0.42208899 0.43864609
0.57323910 0.32066415 0.36825481
0.56804126 0.36656783 0.56316677
0.27944357 0.52330655 0.18286205
0.30678897 0.51059940 0.35165918
0.19069864 0.56163671 0.14723173
0.13087948 0.59682424 0.26850064
0.60524956 0.58310541 0.33296615
0.62754950 0.49997293 0.46652780
0.64059192 0.71443638 0.33481476
0.69256640 0.76659591 0.46092293
0.39289386 0.47648565 0.39846795
0.34351857 0.46017621 0.56666136
0.46816893 0.55507666 0.36161121
0.59279547 0.36989581 0.45674719
0.60337118 0.38536985 0.65000271
0.60817702 0.25793872 0.33082233
0.20131205 0.49866557 0.38096177
0.22077705 0.57812090 0.34664847
0.25394239 0.54349253 0.15211970
0.25972242 0.37408985 0.33951276
0.29659718 0.37805708 0.24693388
0.23810067 0.38001431 0.22898027
0.10817559 0.46225839 0.17372622
0.11914741 0.43831143 0.28596866
0.15708542 0.41621557 0.20015472
0.17219379 0.58471732 0.10401891
0.10249305 0.58448278 0.29456646
0.37468190 0.55946823 0.26692552
0.35717956 0.59833875 0.41784110
0.47150591 0.42292918 0.40991677
0.44955010 0.45725773 0.26023589
0.34120205 0.37321494 0.44091890
0.41215210 0.38813078 0.52041979
0.31191137 0.47667642 0.55562763
0.35953805 0.49061110 0.61060169
0.49213900 0.56938594 0.31743863
0.47383222 0.57703398 0.42176873
0.64317829 0.64007576 0.56315442
0.68151551 0.61989437 0.47769239
0.61775650 0.62526296 0.31084410
0.55128334 0.57125531 0.56496644
0.53025417 0.54335486 0.46099526
0.53655343 0.63069318 0.48091382
0.59658490 0.82608731 0.46062004
0.59939762 0.78119229 0.56297793
0.56528028 0.75152426 0.47484406
0.64864869 0.75180535 0.29684683
0.69289613 0.80161374 0.50557376
0.64963546 0.41706998 0.34190244
0.67729237 0.40177844 0.49346027
0.53146227 0.28873170 0.40114651
0.56505489 0.36353490 0.28877484
0.53086213 0.41600395 0.56967314
0.55090678 0.29712501 0.57500101
0.60984821 0.43388054 0.66515489
0.63029385 0.35628455 0.66333944
0.63283460 0.26907135 0.28664217
0.61774695 0.22015943 0.37211476
position of ions in cartesian coordinates (Angst):
6.38792880 10.54564880 4.83736050
7.94630670 7.94191860 4.10527545
4.04066190 9.12051060 3.35664930
19.42481730 12.77377200 7.35169545
16.54509690 11.62315940 7.39338840
17.92057800 15.51331500 7.35053280
8.00560200 9.80565940 4.21071720
4.98705870 10.71457580 3.62269995
10.74829470 10.79010960 5.35147305
13.41353610 9.49518520 5.35291710
11.17881060 8.44675720 7.21934550
18.24485160 11.49800900 6.63933465
19.34814450 14.50517060 6.67887315
19.14367560 8.44177980 6.57969135
17.19717300 6.41328300 5.52382215
17.04123780 7.33135660 8.44750155
8.38330710 10.46613100 2.74293075
9.20366910 10.21198800 5.27488770
5.72095920 11.23273420 2.20847595
3.92638440 11.93648480 4.02750960
18.15748680 11.66210820 4.99449225
18.82648500 9.99945860 6.99791700
19.21775760 14.28872760 5.02222140
20.77699200 15.33191820 6.91384395
11.78681580 9.52971300 5.97701925
10.30555710 9.20352420 8.49992040
14.04506790 11.10153320 5.42416815
17.78386410 7.39791620 6.85120785
18.10113540 7.70739700 9.75004065
18.24531060 5.15877440 4.96233495
6.03936150 9.97331140 5.71442655
6.62331150 11.56241800 5.19972705
7.61827170 10.86985060 2.28179550
7.79167260 7.48179700 5.09269140
8.89791540 7.56114160 3.70400820
7.14302010 7.60028620 3.43470405
3.24526770 9.24516780 2.60589330
3.57442230 8.76622860 4.28952990
4.71256260 8.32431140 3.00232080
5.16581370 11.69434640 1.56028365
3.07479150 11.68965560 4.41849690
11.24045700 11.18936460 4.00388280
10.71538680 11.96677500 6.26761650
14.14517730 8.45858360 6.14875155
13.48650300 9.14515460 3.90353835
10.23606150 7.46429880 6.61378350
12.36456300 7.76261560 7.80629685
9.35734110 9.53352840 8.33441445
10.78614150 9.81222200 9.15902535
14.76417000 11.38771880 4.76157945
14.21496660 11.54067960 6.32653095
19.29534870 12.80151520 8.44731630
20.44546530 12.39788740 7.16538585
18.53269500 12.50525920 4.66266150
16.53850020 11.42510620 8.47449660
15.90762510 10.86709720 6.91492890
16.09660290 12.61386360 7.21370730
17.89754700 16.52174620 6.90930060
17.98192860 15.62384580 8.44466895
16.95840840 15.03048520 7.12266090
19.45946070 15.03610700 4.45270245
20.78688390 16.03227480 7.58360640
19.48906380 8.34139960 5.12853660
20.31877110 8.03556880 7.40190405
15.94386810 5.77463400 6.01719765
16.95164670 7.27069800 4.33162260
15.92586390 8.32007900 8.54509710
16.52720340 5.94250020 8.62501515
18.29544630 8.67761080 9.97732335
18.90881550 7.12569100 9.95009160
18.98503800 5.38142700 4.29963255
18.53240850 4.40318860 5.58172140
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2383
Maximum index for augmentation-charges 1419 (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) : 0.1450366E+04 (-0.4421132E+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 = 14624.96678164
-Hartree energ DENC = -20141.95121742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08220074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01235427
eigenvalues EBANDS = -1102.59442163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.36564979 eV
energy without entropy = 1450.35329552 energy(sigma->0) = 1450.36153170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217821E+04 (-0.1142854E+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 = 14624.96678164
-Hartree energ DENC = -20141.95121742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08220074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06058989
eigenvalues EBANDS = -2320.46340749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.54489955 eV
energy without entropy = 232.48430966 energy(sigma->0) = 232.52470292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974285E+03 (-0.5941493E+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 = 14624.96678164
-Hartree energ DENC = -20141.95121742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08220074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02068724
eigenvalues EBANDS = -2917.85198430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.88357991 eV
energy without entropy = -364.90426715 energy(sigma->0) = -364.89047566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6842206E+02 (-0.6817762E+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 = 14624.96678164
-Hartree energ DENC = -20141.95121742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08220074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913003
eigenvalues EBANDS = -2986.29248360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30563642 eV
energy without entropy = -433.34476645 energy(sigma->0) = -433.31867977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498437E+01 (-0.1495931E+01)
number of electron 184.0000107 magnetization
augmentation part 8.2877182 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42615E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20141.95121742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08220074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946755
eigenvalues EBANDS = -2987.79125860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80407389 eV
energy without entropy = -434.84354145 energy(sigma->0) = -434.81722975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585280E+02 (-0.1480730E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3911073 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20570.34635190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35392498
PAW double counting = 10128.91677871 -9983.42853270
entropy T*S EENTRO = 0.04840816
eigenvalues EBANDS = -2533.70399211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95127762 eV
energy without entropy = -388.99968578 energy(sigma->0) = -388.96741367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434446E+01 (-0.1339910E+01)
number of electron 184.0000091 magnetization
augmentation part 6.1004150 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20713.00668767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52525198
PAW double counting = 15031.35953055 -14886.59223209
entropy T*S EENTRO = 0.03160829
eigenvalues EBANDS = -2395.04278946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51683116 eV
energy without entropy = -385.54843945 energy(sigma->0) = -385.52736726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1455977E+01 (-0.2352214E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1964004 magnetization
Broyden mixing:
rms(total) = 0.43530E+00 rms(broyden)= 0.43523E+00
rms(prec ) = 0.45457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2579 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20786.73395409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49882141
PAW double counting = 17254.08153588 -17109.52697121
entropy T*S EENTRO = 0.03648944
eigenvalues EBANDS = -2323.62526279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06085411 eV
energy without entropy = -384.09734356 energy(sigma->0) = -384.07301726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5405401E+00 (-0.1559203E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1692444 magnetization
Broyden mixing:
rms(total) = 0.12736E+00 rms(broyden)= 0.12723E+00
rms(prec ) = 0.14591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.2911 1.1105 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20868.71500677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62884144
PAW double counting = 18927.85497793 -18783.60728509
entropy T*S EENTRO = 0.01820835
eigenvalues EBANDS = -2244.90853710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52031400 eV
energy without entropy = -383.53852236 energy(sigma->0) = -383.52638345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8255449E-01 (-0.1597554E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1594675 magnetization
Broyden mixing:
rms(total) = 0.93261E-01 rms(broyden)= 0.93213E-01
rms(prec ) = 0.11012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.2784 1.2036 0.9595 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20887.15118347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12399545
PAW double counting = 19009.78387895 -18865.50937154
entropy T*S EENTRO = 0.04024121
eigenvalues EBANDS = -2226.93380735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43775951 eV
energy without entropy = -383.47800072 energy(sigma->0) = -383.45117325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2805328E-01 (-0.1205998E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1598419 magnetization
Broyden mixing:
rms(total) = 0.94322E-01 rms(broyden)= 0.94091E-01
rms(prec ) = 0.10915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.2465 1.4478 1.0259 1.0259 0.7256 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20901.83603234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38654523
PAW double counting = 19020.50263973 -18876.17667653
entropy T*S EENTRO = 0.05080934
eigenvalues EBANDS = -2212.54547890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40970623 eV
energy without entropy = -383.46051557 energy(sigma->0) = -383.42664268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1772984E-01 (-0.2115805E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1541310 magnetization
Broyden mixing:
rms(total) = 0.59168E-01 rms(broyden)= 0.58884E-01
rms(prec ) = 0.73586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
2.2099 1.6242 1.1304 1.1304 0.7938 0.7938 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20910.94051413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57220332
PAW double counting = 19022.10711816 -18877.76057832
entropy T*S EENTRO = 0.04812235
eigenvalues EBANDS = -2203.62681503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39197639 eV
energy without entropy = -383.44009875 energy(sigma->0) = -383.40801718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1447779E-01 (-0.3775664E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1516629 magnetization
Broyden mixing:
rms(total) = 0.74428E-01 rms(broyden)= 0.74312E-01
rms(prec ) = 0.87119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.2865 2.2865 1.0853 1.0853 0.8494 0.8494 0.4572 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20925.89223591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81815714
PAW double counting = 19016.49676079 -18872.11326250
entropy T*S EENTRO = 0.05348945
eigenvalues EBANDS = -2188.94889481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37749860 eV
energy without entropy = -383.43098805 energy(sigma->0) = -383.39532842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.9682699E-02 (-0.1346376E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1530208 magnetization
Broyden mixing:
rms(total) = 0.46865E-01 rms(broyden)= 0.46497E-01
rms(prec ) = 0.57409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.6804 2.6804 1.1081 1.1081 0.9533 0.7805 0.7805 0.5124 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20936.58381737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96749615
PAW double counting = 18997.83127675 -18853.41689220
entropy T*S EENTRO = 0.05305936
eigenvalues EBANDS = -2178.42742583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36781590 eV
energy without entropy = -383.42087526 energy(sigma->0) = -383.38550236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1184797E-02 (-0.4948689E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1519239 magnetization
Broyden mixing:
rms(total) = 0.61044E-01 rms(broyden)= 0.60907E-01
rms(prec ) = 0.67460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.7066 2.7066 1.1100 1.1100 0.9806 0.8369 0.8369 0.3766 0.3766 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20952.22308025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18804745
PAW double counting = 18981.71509172 -18837.27284615
entropy T*S EENTRO = 0.05089700
eigenvalues EBANDS = -2163.03559772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36900070 eV
energy without entropy = -383.41989770 energy(sigma->0) = -383.38596637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6158683E-03 (-0.6217260E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1521975 magnetization
Broyden mixing:
rms(total) = 0.57716E-01 rms(broyden)= 0.57689E-01
rms(prec ) = 0.64247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
3.0704 2.5907 0.9847 0.9847 1.1043 1.1043 0.9824 0.4560 0.4560 0.2985
0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20954.10240959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20615994
PAW double counting = 18977.68781388 -18833.24358939
entropy T*S EENTRO = 0.05254859
eigenvalues EBANDS = -2161.17739550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36838483 eV
energy without entropy = -383.42093342 energy(sigma->0) = -383.38590103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2271536E-02 (-0.5737590E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1499793 magnetization
Broyden mixing:
rms(total) = 0.17409E-01 rms(broyden)= 0.17135E-01
rms(prec ) = 0.22090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
3.5033 2.5109 1.1529 1.1529 1.0296 1.0296 1.0060 0.8587 0.5270 0.5270
0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20960.71080722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26754574
PAW double counting = 18962.14987320 -18817.69963551
entropy T*S EENTRO = 0.05000535
eigenvalues EBANDS = -2154.63612517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37065637 eV
energy without entropy = -383.42066172 energy(sigma->0) = -383.38732482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8833024E-02 (-0.4193312E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1486706 magnetization
Broyden mixing:
rms(total) = 0.12394E-01 rms(broyden)= 0.12349E-01
rms(prec ) = 0.15915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
3.7452 2.4958 1.4124 1.4124 0.9500 0.9500 0.9192 0.9192 0.8800 0.5106
0.5106 0.2841 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20967.46912341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32618272
PAW double counting = 18954.26285927 -18809.81009518
entropy T*S EENTRO = 0.04988195
eigenvalues EBANDS = -2147.94768199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37948939 eV
energy without entropy = -383.42937134 energy(sigma->0) = -383.39611671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8747955E-02 (-0.3144083E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1481792 magnetization
Broyden mixing:
rms(total) = 0.24988E-01 rms(broyden)= 0.24950E-01
rms(prec ) = 0.28120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
4.2759 2.4470 2.0917 1.1359 1.1359 1.0218 1.0218 0.9044 0.8762 0.8762
0.5162 0.5162 0.2841 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20971.94057816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35057261
PAW double counting = 18950.15072555 -18805.69823054
entropy T*S EENTRO = 0.05016712
eigenvalues EBANDS = -2143.50938117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38823735 eV
energy without entropy = -383.43840447 energy(sigma->0) = -383.40495972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9236869E-02 (-0.2582427E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1485243 magnetization
Broyden mixing:
rms(total) = 0.10754E-01 rms(broyden)= 0.10726E-01
rms(prec ) = 0.12105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
5.3599 2.6437 2.3075 1.5654 1.0210 1.0210 1.1136 1.1136 0.8797 0.8078
0.8078 0.5107 0.5107 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20976.81358101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36624786
PAW double counting = 18948.30246391 -18803.84825159
entropy T*S EENTRO = 0.05033558
eigenvalues EBANDS = -2138.66317620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39747422 eV
energy without entropy = -383.44780980 energy(sigma->0) = -383.41425274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7439190E-02 (-0.9432280E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1485341 magnetization
Broyden mixing:
rms(total) = 0.94075E-02 rms(broyden)= 0.94057E-02
rms(prec ) = 0.10446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
6.0067 2.7275 2.3931 1.4389 1.1862 1.1862 1.0875 1.0875 0.8576 0.8576
0.7672 0.7672 0.5129 0.5129 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20979.99764025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37327491
PAW double counting = 18946.89954791 -18802.44396718
entropy T*S EENTRO = 0.05036772
eigenvalues EBANDS = -2135.49498375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40491341 eV
energy without entropy = -383.45528113 energy(sigma->0) = -383.42170265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3896086E-02 (-0.3780010E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1484868 magnetization
Broyden mixing:
rms(total) = 0.38170E-02 rms(broyden)= 0.37925E-02
rms(prec ) = 0.43810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
6.2513 2.9436 2.4637 1.5288 1.5288 1.2186 1.0523 1.0523 0.9562 0.9562
0.7613 0.7613 0.6622 0.5125 0.5125 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20980.97612090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37278187
PAW double counting = 18948.64980843 -18804.19430957
entropy T*S EENTRO = 0.05029874
eigenvalues EBANDS = -2134.51975531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40880949 eV
energy without entropy = -383.45910823 energy(sigma->0) = -383.42557574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3341795E-02 (-0.2020782E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1485440 magnetization
Broyden mixing:
rms(total) = 0.23238E-02 rms(broyden)= 0.23096E-02
rms(prec ) = 0.27223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
6.7673 3.0656 2.3732 1.6514 1.6514 1.2267 1.0786 1.0786 0.9506 0.9506
0.8264 0.8264 0.7689 0.7689 0.5125 0.5125 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20981.39982937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36777631
PAW double counting = 18952.27877389 -18807.82355961
entropy T*S EENTRO = 0.05022789
eigenvalues EBANDS = -2134.09402763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41215129 eV
energy without entropy = -383.46237918 energy(sigma->0) = -383.42889392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1799367E-02 (-0.6806658E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1486392 magnetization
Broyden mixing:
rms(total) = 0.49480E-02 rms(broyden)= 0.49393E-02
rms(prec ) = 0.54883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.0821 3.2622 2.2362 2.2362 1.3616 1.3616 1.2216 1.2216 0.9888 0.9888
0.8196 0.8196 0.8469 0.8469 0.7137 0.5124 0.5124 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20981.73545665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36488254
PAW double counting = 18952.72952018 -18808.27351301
entropy T*S EENTRO = 0.05033436
eigenvalues EBANDS = -2133.75820531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41395065 eV
energy without entropy = -383.46428502 energy(sigma->0) = -383.43072877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2010407E-02 (-0.1092970E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1485774 magnetization
Broyden mixing:
rms(total) = 0.28492E-02 rms(broyden)= 0.28475E-02
rms(prec ) = 0.31237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.5451 3.7035 2.3175 2.0351 2.0351 1.2732 1.2732 0.9683 0.9683 1.1168
1.1168 0.8166 0.8166 0.8597 0.8597 0.5124 0.5124 0.6634 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20981.94524319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36104229
PAW double counting = 18953.60065059 -18809.14427810
entropy T*S EENTRO = 0.05028080
eigenvalues EBANDS = -2133.54690069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41596106 eV
energy without entropy = -383.46624186 energy(sigma->0) = -383.43272133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9107480E-03 (-0.4538541E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1484960 magnetization
Broyden mixing:
rms(total) = 0.13934E-02 rms(broyden)= 0.13880E-02
rms(prec ) = 0.15451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
7.7935 4.0137 2.4337 2.4337 1.6471 1.6471 1.0058 1.0058 0.9719 0.9719
1.1119 1.1119 1.0823 0.8121 0.8121 0.5124 0.5124 0.8090 0.6872 0.2842
0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.07897736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36033003
PAW double counting = 18954.12072645 -18809.66461220
entropy T*S EENTRO = 0.05024553
eigenvalues EBANDS = -2133.41307150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41687181 eV
energy without entropy = -383.46711734 energy(sigma->0) = -383.43362032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5578745E-03 (-0.2004732E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1484744 magnetization
Broyden mixing:
rms(total) = 0.79314E-03 rms(broyden)= 0.79163E-03
rms(prec ) = 0.90221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
8.1590 4.7316 2.5829 2.5829 1.6209 1.6209 1.1450 1.1450 1.1798 1.1798
0.9898 0.9898 1.0937 0.5124 0.5124 0.8074 0.8074 0.8408 0.8408 0.6802
0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.09878283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35901110
PAW double counting = 18954.08125734 -18809.62503002
entropy T*S EENTRO = 0.05024525
eigenvalues EBANDS = -2133.39261777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41742968 eV
energy without entropy = -383.46767493 energy(sigma->0) = -383.43417810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2883939E-03 (-0.9714307E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1484334 magnetization
Broyden mixing:
rms(total) = 0.41963E-03 rms(broyden)= 0.41756E-03
rms(prec ) = 0.48134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
8.2600 4.9650 2.5609 2.5609 2.0250 2.0250 1.2283 1.2283 0.9885 0.9885
1.0229 1.0229 0.9953 0.9953 0.8219 0.8219 0.5124 0.5124 0.8420 0.8420
0.6872 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.13317074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35867865
PAW double counting = 18954.26360029 -18809.80742798
entropy T*S EENTRO = 0.05023826
eigenvalues EBANDS = -2133.35812380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41771808 eV
energy without entropy = -383.46795633 energy(sigma->0) = -383.43446416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1793297E-03 (-0.5559153E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1484170 magnetization
Broyden mixing:
rms(total) = 0.48091E-03 rms(broyden)= 0.47895E-03
rms(prec ) = 0.53356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
8.4525 5.5122 2.9787 2.7014 1.9168 1.5370 1.5370 1.1422 1.1422 1.2232
1.2232 0.9817 0.9817 0.8169 0.8169 0.9779 0.9245 0.9245 0.5124 0.5124
0.8043 0.6875 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.14727235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35870995
PAW double counting = 18953.82577622 -18809.36972947
entropy T*S EENTRO = 0.05024143
eigenvalues EBANDS = -2133.34411041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41789741 eV
energy without entropy = -383.46813883 energy(sigma->0) = -383.43464455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1085869E-03 (-0.5299606E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1484173 magnetization
Broyden mixing:
rms(total) = 0.63473E-03 rms(broyden)= 0.63438E-03
rms(prec ) = 0.68219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
8.5175 5.5479 2.7756 2.7756 1.7278 1.7278 1.5539 1.2369 1.2369 0.9791
0.9791 1.2331 1.2331 1.1348 0.8252 0.8252 0.8898 0.8898 0.5124 0.5124
0.2842 0.2842 0.7083 0.7083 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.15773108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35860798
PAW double counting = 18953.35331666 -18808.89727826
entropy T*S EENTRO = 0.05025174
eigenvalues EBANDS = -2133.33366027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41800599 eV
energy without entropy = -383.46825774 energy(sigma->0) = -383.43475657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1750639E-04 (-0.1384355E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1484200 magnetization
Broyden mixing:
rms(total) = 0.50017E-03 rms(broyden)= 0.50012E-03
rms(prec ) = 0.53872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
8.5219 5.7029 2.8856 2.8856 2.0801 2.0801 1.5289 1.5289 1.0356 1.0356
1.0990 1.0990 0.8822 0.8822 1.0434 1.0434 0.8142 0.8142 0.9104 0.9104
0.5124 0.5124 0.8206 0.6856 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.16405642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35859823
PAW double counting = 18953.38118150 -18808.92515803
entropy T*S EENTRO = 0.05024735
eigenvalues EBANDS = -2133.32732337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41802350 eV
energy without entropy = -383.46827085 energy(sigma->0) = -383.43477262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3671410E-04 (-0.1530927E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1484340 magnetization
Broyden mixing:
rms(total) = 0.14969E-03 rms(broyden)= 0.14735E-03
rms(prec ) = 0.16018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
8.6274 6.0537 3.1793 2.7687 2.2394 2.0221 2.0221 1.4848 1.2262 1.2262
0.9593 0.9593 1.0340 1.0340 1.0709 1.0709 0.5124 0.5124 0.8242 0.8242
0.8963 0.8963 0.8185 0.8185 0.6826 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.17147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35855363
PAW double counting = 18953.34366079 -18808.88763338
entropy T*S EENTRO = 0.05024768
eigenvalues EBANDS = -2133.31989983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41806021 eV
energy without entropy = -383.46830790 energy(sigma->0) = -383.43480944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1717318E-04 (-0.9164743E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1484377 magnetization
Broyden mixing:
rms(total) = 0.98736E-04 rms(broyden)= 0.98289E-04
rms(prec ) = 0.10692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
8.6767 6.3420 3.8034 2.4707 2.4707 2.1779 2.1779 1.2141 1.2141 0.9569
0.9569 0.2842 0.2842 0.5124 0.5124 1.2576 1.0009 1.0009 1.1230 1.1230
1.0195 1.0195 0.8193 0.8193 0.8637 0.8637 0.6832 0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.17512169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35854795
PAW double counting = 18953.43859638 -18808.98256726
entropy T*S EENTRO = 0.05024631
eigenvalues EBANDS = -2133.31626632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41807739 eV
energy without entropy = -383.46832369 energy(sigma->0) = -383.43482616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8709416E-05 (-0.4041954E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1484377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.96678164
-Hartree energ DENC = -20982.17996021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35862436
PAW double counting = 18953.45701502 -18809.00097343
entropy T*S EENTRO = 0.05024841
eigenvalues EBANDS = -2133.31152749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41808610 eV
energy without entropy = -383.46833451 energy(sigma->0) = -383.43483557
--------------------------------------------------------------------------------------------------------
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 -57.5765 2 -57.4145 3 -57.9608 4 -57.6547 5 -57.5558
6 -58.0344 7 -93.0565 8 -93.5139 9 -93.0388 10 -92.7803
11 -92.7585 12 -93.1842 13 -93.5887 14 -93.1329 15 -92.8085
16 -92.7848 17 -79.3601 18 -79.7023 19 -80.4232 20 -80.2370
21 -79.5524 22 -79.8223 23 -80.5154 24 -80.3029 25 -71.9687
26 -72.2088 27 -72.2306 28 -71.9277 29 -72.1448 30 -72.3153
31 -41.6927 32 -41.5986 33 -43.4056 34 -41.2112 35 -41.1673
36 -41.2708 37 -41.7582 38 -41.7940 39 -41.7285 40 -44.7456
41 -44.6816 42 -39.7388 43 -39.7230 44 -39.7241 45 -39.7500
46 -39.7113 47 -39.7920 48 -42.9047 49 -42.9224 50 -42.8882
51 -42.9638 52 -41.7847 53 -41.7011 54 -43.5783 55 -41.4096
56 -41.3791 57 -41.5127 58 -41.8292 59 -41.8575 60 -41.8065
61 -44.8366 62 -44.7447 63 -39.9188 64 -39.8418 65 -39.8320
66 -39.8223 67 -39.7271 68 -39.7917 69 -42.9203 70 -42.9267
71 -43.0193 72 -43.0334
E-fermi : -5.1732 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0761 2.00000
2 -24.9983 2.00000
3 -24.5255 2.00000
4 -24.4417 2.00000
5 -24.1867 2.00000
6 -24.0551 2.00000
7 -23.6751 2.00000
8 -23.5226 2.00000
9 -20.5277 2.00000
10 -20.5057 2.00000
11 -20.3264 2.00000
12 -20.3227 2.00000
13 -19.5415 2.00000
14 -19.5354 2.00000
15 -17.3175 2.00000
16 -17.2214 2.00000
17 -16.8378 2.00000
18 -16.6923 2.00000
19 -16.4333 2.00000
20 -16.2670 2.00000
21 -13.7274 2.00000
22 -13.5866 2.00000
23 -13.3822 2.00000
24 -13.2217 2.00000
25 -12.8056 2.00000
26 -12.7540 2.00000
27 -12.5752 2.00000
28 -12.5040 2.00000
29 -12.2754 2.00000
30 -12.1279 2.00000
31 -11.7177 2.00000
32 -11.6153 2.00000
33 -11.4289 2.00000
34 -11.3386 2.00000
35 -11.3172 2.00000
36 -11.2888 2.00000
37 -10.5688 2.00000
38 -10.5132 2.00000
39 -10.2618 2.00000
40 -10.1693 2.00000
41 -10.0321 2.00000
42 -9.9171 2.00000
43 -9.8682 2.00000
44 -9.7779 2.00000
45 -9.6631 2.00000
46 -9.6507 2.00000
47 -9.5505 2.00000
48 -9.5291 2.00000
49 -9.4414 2.00000
50 -9.3914 2.00000
51 -9.3013 2.00000
52 -9.2172 2.00000
53 -9.1600 2.00000
54 -9.0915 2.00000
55 -9.0703 2.00000
56 -8.9265 2.00000
57 -8.8242 2.00000
58 -8.7020 2.00000
59 -8.6390 2.00000
60 -8.6321 2.00000
61 -8.4793 2.00000
62 -8.4430 2.00000
63 -8.2193 2.00000
64 -8.1730 2.00000
65 -8.1180 2.00000
66 -8.0619 2.00000
67 -7.9196 2.00000
68 -7.9155 2.00000
69 -7.8714 2.00000
70 -7.7811 2.00000
71 -7.5329 2.00000
72 -7.4623 2.00000
73 -7.4454 2.00000
74 -7.3444 2.00000
75 -7.2032 2.00000
76 -7.1165 2.00000
77 -7.0591 2.00000
78 -7.0286 2.00000
79 -6.8880 2.00000
80 -6.8439 2.00000
81 -6.7909 2.00000
82 -6.7202 2.00000
83 -6.7183 2.00000
84 -6.5544 2.00000
85 -6.1088 2.00000
86 -6.0525 2.00000
87 -5.9384 2.00000
88 -5.8813 2.00001
89 -5.3835 2.05935
90 -5.3794 2.05615
91 -5.3354 1.98578
92 -5.3074 1.89870
93 -0.8347 -0.00000
94 -0.7579 -0.00000
95 -0.3747 -0.00000
96 -0.3004 -0.00000
97 -0.1923 -0.00000
98 -0.1087 -0.00000
99 -0.0427 -0.00000
100 -0.0011 -0.00000
101 0.1550 0.00000
102 0.2554 0.00000
103 0.2857 0.00000
104 0.3459 0.00000
105 0.3883 0.00000
106 0.4094 0.00000
107 0.5237 0.00000
108 0.5434 0.00000
109 0.5693 0.00000
110 0.6207 0.00000
111 0.6587 0.00000
112 0.6743 0.00000
113 0.6808 0.00000
114 0.7090 0.00000
115 0.7533 0.00000
116 0.7856 0.00000
117 0.8098 0.00000
118 0.8235 0.00000
119 0.8450 0.00000
120 0.8629 0.00000
121 0.9136 0.00000
122 0.9210 0.00000
123 0.9447 0.00000
124 1.0580 0.00000
125 1.0748 0.00000
126 1.0852 0.00000
127 1.0952 0.00000
128 1.1217 0.00000
129 1.1679 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4964.22124 4139.01645 5521.71630 664.85816 -458.77963 1331.22702
Hartree 6934.00789 6273.94092 7774.22572 565.69868 -387.19597 1280.49320
E(xc) -723.91319 -724.26017 -724.04197 0.26803 -0.29852 -0.04079
Local -13889.16949-12402.16387-15263.85833 -1223.13916 824.36442 -2613.77690
n-local -65.33832 -62.77374 -64.55230 -0.15562 -0.26500 -1.44312
augment 10.93332 10.19192 10.06882 -0.35378 1.45543 -0.04075
Kinetic 2746.71602 2742.55517 2722.89970 -6.74046 20.80325 4.30342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7797811 -10.7305786 -10.7793220 0.4358369 0.0839780 0.7220847
in kB -1.7409937 -1.9102544 -1.9189317 0.0775876 0.0149497 0.1285453
external PRESSURE = -1.8567266 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 0.170E-03 -.214E-04 0.518E-04
0.583E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.276E+02 -.311E+00 -.304E+01 -.268E+00 0.217E-03 0.698E-04 0.327E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.247E+00 0.129E-03 0.410E-04 0.166E-04
-.133E+03 -.311E+02 -.105E+03 0.130E+03 0.314E+02 0.102E+03 0.266E+01 -.226E+00 0.256E+01 -.243E-03 0.814E-04 -.350E-04
0.654E+02 -.645E+02 -.995E+02 -.625E+02 0.639E+02 0.983E+02 -.283E+01 0.617E+00 0.122E+01 -.782E-03 0.914E-04 -.390E-03
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.166E+01 0.124E+01 -.196E-03 -.245E-03 0.540E-04
0.851E+02 0.549E+02 -.968E+00 -.873E+02 -.567E+02 -.605E+00 0.215E+01 0.180E+01 0.156E+01 0.263E-03 0.261E-04 0.311E-04
0.117E+03 0.231E+02 -.216E+02 -.118E+03 -.260E+02 0.233E+02 0.154E+00 0.286E+01 -.164E+01 0.113E-03 -.361E-04 0.636E-04
-.206E+02 -.160E+03 0.265E+02 0.222E+02 0.162E+03 -.277E+02 -.163E+01 -.243E+01 0.124E+01 0.892E-03 0.390E-04 -.107E-04
-.426E+02 0.980E+02 0.772E+02 0.441E+02 -.987E+02 -.782E+02 -.160E+01 0.746E+00 0.882E+00 0.320E-03 0.154E-02 0.992E-04
0.194E+02 0.163E+03 -.774E+02 -.196E+02 -.166E+03 0.787E+02 0.197E+00 0.214E+01 -.131E+01 0.390E-03 0.271E-03 -.497E-03
-.408E+02 -.516E+02 -.465E+02 0.391E+02 0.544E+02 0.472E+02 0.176E+01 -.286E+01 -.655E+00 -.484E-03 0.352E-03 -.113E-03
-.430E+02 -.904E+02 -.560E+02 0.410E+02 0.899E+02 0.586E+02 0.204E+01 0.431E+00 -.263E+01 -.208E-03 -.123E-03 0.119E-05
-.212E+03 0.103E+03 0.506E+02 0.214E+03 -.105E+03 -.521E+02 -.199E+01 0.225E+01 0.148E+01 0.369E-03 0.717E-03 -.198E-04
0.508E+02 0.103E+03 0.894E+02 -.526E+02 -.104E+03 -.910E+02 0.182E+01 0.362E+00 0.162E+01 -.135E-02 0.102E-02 0.365E-04
0.718E+02 0.113E+03 -.102E+03 -.731E+02 -.113E+03 0.104E+03 0.140E+01 0.212E+00 -.196E+01 -.448E-03 0.300E-03 0.640E-03
-.840E+02 -.648E+02 0.262E+03 0.120E+03 0.621E+02 -.272E+03 -.360E+02 0.274E+01 0.104E+02 0.399E-03 -.460E-04 0.160E-03
0.784E+02 -.559E+02 -.104E+03 -.853E+02 0.531E+02 0.121E+03 0.689E+01 0.285E+01 -.177E+02 0.707E-03 0.423E-04 -.188E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.169E+01 0.226E-03 -.155E-03 0.500E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.200E-03 -.151E-03 0.128E-03
-.373E+02 0.195E+02 0.295E+03 0.218E+02 -.481E+02 -.313E+03 0.156E+02 0.287E+02 0.184E+02 -.753E-03 0.252E-03 -.138E-03
-.212E+03 0.464E+02 -.834E+02 0.217E+03 -.448E+02 0.981E+02 -.514E+01 -.157E+01 -.147E+02 -.205E-03 0.966E-03 -.714E-04
-.872E+02 -.121E+03 0.251E+03 0.764E+02 0.878E+02 -.257E+03 0.108E+02 0.327E+02 0.557E+01 -.304E-03 -.229E-03 -.601E-04
-.311E+03 -.172E+03 -.276E+02 0.337E+03 0.159E+03 0.428E+01 -.264E+02 0.139E+02 0.233E+02 -.280E-03 -.260E-03 -.571E-05
-.114E+01 0.507E+02 -.731E+01 0.961E+00 -.523E+02 0.782E+01 0.190E+00 0.156E+01 -.537E+00 0.107E-02 0.736E-03 -.328E-03
0.993E+02 0.414E+02 -.204E+03 -.982E+02 -.567E+02 0.207E+03 -.111E+01 0.153E+02 -.316E+01 0.295E-03 0.300E-03 -.356E-03
0.236E+02 -.122E+03 0.754E+02 -.380E+02 0.123E+03 -.807E+02 0.143E+02 -.761E+00 0.530E+01 -.134E-02 0.405E-03 -.508E-03
-.438E+02 0.131E+03 -.895E-02 0.427E+02 -.132E+03 0.458E+00 0.106E+01 0.685E+00 -.443E+00 -.560E-03 0.976E-03 0.353E-03
-.706E+02 0.799E+02 -.212E+03 0.573E+02 -.852E+02 0.218E+03 0.132E+02 0.526E+01 -.578E+01 -.101E-03 0.323E-03 0.514E-03
-.743E+02 0.185E+03 0.101E+03 0.604E+02 -.186E+03 -.107E+03 0.139E+02 0.125E+01 0.601E+01 0.269E-03 0.134E-03 0.131E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.314E-04 0.972E-05 0.183E-04
0.940E+01 -.738E+02 -.427E+02 -.827E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.411E-04 -.177E-04 0.205E-04
0.456E+02 -.465E+02 0.775E+02 -.518E+02 0.498E+02 -.814E+02 0.614E+01 -.336E+01 0.395E+01 0.657E-04 -.157E-04 0.121E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.533E-04 0.156E-04 0.336E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.197E+01 0.552E-04 0.223E-04 0.176E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.464E-04 0.409E-05 0.161E-05
0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.273E-04 0.442E-05 -.121E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.224E-04 0.125E-04 0.172E-04
0.314E+01 0.677E+02 0.277E+02 0.118E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.261E-04 0.132E-04 -.988E-06
0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.641E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 0.195E-04 -.818E-05 -.257E-04
0.113E+03 0.274E+00 -.450E+02 -.121E+03 -.215E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.234E-04 -.107E-04 0.285E-04
-.113E+02 -.345E+02 0.490E+02 0.124E+02 0.353E+02 -.518E+02 -.103E+01 -.868E+00 0.286E+01 0.204E-03 -.198E-04 0.126E-03
0.899E+01 -.628E+02 -.273E+02 -.905E+01 0.653E+02 0.292E+02 0.579E-01 -.245E+01 -.189E+01 0.174E-03 -.694E-04 -.544E-04
-.108E+02 0.411E+02 -.875E+01 0.123E+02 -.432E+02 0.103E+02 -.149E+01 0.211E+01 -.161E+01 -.193E-03 0.307E-03 -.121E-03
-.544E+01 0.231E+02 0.574E+02 0.556E+01 -.239E+02 -.604E+02 -.145E+00 0.725E+00 0.300E+01 -.521E-05 0.248E-03 0.213E-03
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.622E+02 0.473E+00 0.194E+01 0.205E+01 0.125E+01 0.739E-04 0.633E-04 -.458E-04
-.157E+02 0.442E+02 -.322E+02 0.181E+02 -.456E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 0.495E-05 0.116E-03 -.126E-03
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.674E+01 -.224E+01 0.113E+01 -.728E-04 0.786E-04 -.635E-04
-.181E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.837E+02 -.338E+01 -.421E+01 -.472E+01 0.107E-03 0.125E-03 0.114E-04
-.398E+02 -.376E+02 0.697E+02 0.448E+02 0.397E+02 -.744E+02 -.500E+01 -.207E+01 0.473E+01 -.708E-03 -.215E-03 0.507E-03
0.455E+01 -.545E+02 -.594E+02 -.354E+01 0.577E+02 0.657E+02 -.113E+01 -.318E+01 -.637E+01 -.242E-03 -.356E-03 -.772E-03
-.212E+02 -.107E+02 -.860E+02 0.206E+02 0.108E+02 0.912E+02 0.579E+00 -.891E-01 -.523E+01 -.585E-04 0.241E-04 0.871E-05
-.946E+02 0.160E+02 -.776E+01 0.996E+02 -.178E+02 0.692E+01 -.490E+01 0.183E+01 0.847E+00 -.439E-04 0.290E-04 -.786E-05
-.376E+02 -.629E+02 0.753E+02 0.406E+02 0.697E+02 -.783E+02 -.302E+01 -.684E+01 0.292E+01 -.857E-04 0.169E-04 -.303E-04
0.128E+02 -.507E+01 -.829E+02 -.128E+02 0.411E+01 0.883E+02 0.893E-01 0.101E+01 -.530E+01 -.128E-03 0.558E-04 -.529E-04
0.356E+02 0.251E+02 0.235E+01 -.387E+02 -.289E+02 -.466E+01 0.315E+01 0.379E+01 0.238E+01 -.332E-03 0.949E-04 -.197E-03
0.387E+02 -.675E+02 -.109E+02 -.409E+02 0.722E+02 0.101E+02 0.217E+01 -.476E+01 0.847E+00 -.167E-03 -.733E-04 -.903E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.411E-04 -.833E-04 0.210E-04
0.377E+01 -.359E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.228E+00 -.558E+00 -.532E+01 -.441E-04 -.478E-04 0.221E-04
0.616E+02 -.156E+02 -.400E+00 -.663E+02 0.133E+02 -.705E+00 0.474E+01 0.232E+01 0.111E+01 -.516E-04 -.647E-04 0.217E-05
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.366E-04 -.383E-04 -.365E-04
-.376E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.768E+02 -.333E+00 -.605E+01 -.569E+01 -.319E-04 -.382E-04 0.238E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.723E+00 0.157E+00 0.298E+01 0.702E-04 0.182E-03 -.771E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 0.106E-03 0.770E-04 0.517E-04
0.365E+02 0.451E+02 0.263E+00 -.392E+02 -.465E+02 0.722E+00 0.263E+01 0.134E+01 -.985E+00 -.339E-03 0.699E-04 0.498E-04
0.599E+01 0.215E+01 0.532E+02 -.654E+01 -.349E+00 -.557E+02 0.541E+00 -.179E+01 0.249E+01 -.232E-03 0.275E-03 -.121E-03
0.351E+02 -.178E+01 -.293E+02 -.374E+02 0.378E+01 0.295E+02 0.231E+01 -.201E+01 -.202E+00 -.180E-03 0.142E-03 0.101E-04
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.396E+00 -.117E-03 -.763E-05 0.976E-04
-.291E+02 -.578E+02 -.558E+02 0.305E+02 0.648E+02 0.575E+02 -.131E+01 -.690E+01 -.170E+01 -.365E-04 0.393E-04 0.533E-04
-.765E+02 0.576E+02 -.453E+02 0.823E+02 -.619E+02 0.469E+02 -.569E+01 0.417E+01 -.151E+01 -.260E-04 0.597E-04 0.651E-04
-.708E+02 0.119E+02 0.649E+02 0.760E+02 -.104E+02 -.696E+02 -.515E+01 -.154E+01 0.476E+01 0.548E-03 0.183E-03 -.485E-03
-.356E+02 0.835E+02 -.329E+02 0.375E+02 -.888E+02 0.372E+02 -.195E+01 0.537E+01 -.431E+01 0.212E-03 -.541E-03 0.447E-03
-----------------------------------------------------------------------------------------------
0.384E+02 -.581E+02 -.319E+02 0.114E-12 0.711E-13 -.284E-12 -.385E+02 0.581E+02 0.319E+02 -.249E-02 0.808E-02 -.668E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38793 10.54565 4.83736 0.000350 0.000762 -0.002225
7.94631 7.94192 4.10528 -0.001319 -0.003749 0.002029
4.04066 9.12051 3.35665 0.001685 -0.000051 -0.000398
19.42482 12.77377 7.35170 0.035650 0.005066 -0.000038
16.54510 11.62316 7.39339 0.031833 -0.007319 0.052132
17.92058 15.51332 7.35053 0.001037 0.002235 -0.000185
8.00560 9.80566 4.21072 -0.012950 -0.005461 -0.011301
4.98706 10.71458 3.62270 0.000813 0.004204 -0.002699
10.74829 10.79011 5.35147 -0.007287 0.001838 0.003876
13.41354 9.49519 5.35292 -0.038315 0.015606 -0.063047
11.17881 8.44676 7.21935 -0.006854 -0.002511 0.011219
18.24485 11.49801 6.63933 0.010810 -0.003814 0.054931
19.34814 14.50517 6.67887 0.017721 0.016403 0.001778
19.14368 8.44178 6.57969 -0.009758 -0.007712 0.010162
17.19717 6.41328 5.52382 -0.008905 0.004697 0.017234
17.04124 7.33136 8.44750 0.033772 0.019532 0.024805
8.38331 10.46613 2.74293 0.003943 -0.011698 -0.004349
9.20367 10.21199 5.27489 0.003609 0.009873 0.008777
5.72096 11.23273 2.20848 -0.005885 0.002957 -0.001220
3.92638 11.93648 4.02751 -0.000933 -0.006012 0.006292
18.15749 11.66211 4.99449 -0.024150 0.005377 0.012630
18.82649 9.99946 6.99792 0.022668 0.008989 -0.004037
19.21776 14.28873 5.02222 -0.000103 -0.000601 -0.005047
20.77699 15.33192 6.91384 0.001367 0.010125 -0.007937
11.78682 9.52971 5.97702 0.017076 -0.000900 -0.027169
10.30556 9.20352 8.49992 -0.000572 0.002636 0.004227
14.04507 11.10153 5.42417 -0.081049 0.012901 -0.044484
17.78386 7.39792 6.85121 -0.005258 0.004476 0.006271
18.10114 7.70740 9.75004 -0.090565 -0.020150 -0.040467
18.24531 5.15877 4.96233 0.022487 -0.022932 0.002321
6.03936 9.97331 5.71443 0.001260 0.002810 -0.001862
6.62331 11.56242 5.19973 0.000727 -0.001696 -0.004320
7.61827 10.86985 2.28180 -0.001085 -0.000243 -0.003516
7.79167 7.48180 5.09269 -0.003557 -0.004315 0.002494
8.89792 7.56114 3.70401 -0.001218 -0.002848 0.000126
7.14302 7.60029 3.43470 -0.000568 0.001365 0.000374
3.24527 9.24517 2.60589 -0.000287 0.000706 -0.001023
3.57442 8.76623 4.28953 -0.000918 0.000759 0.000007
4.71256 8.32431 3.00232 -0.002204 -0.005799 -0.000713
5.16581 11.69435 1.56028 -0.003175 0.000267 0.003235
3.07479 11.68966 4.41850 0.001072 -0.007712 0.002993
11.24046 11.18936 4.00388 -0.004700 -0.000698 -0.002472
10.71539 11.96678 6.26762 -0.000586 0.000482 0.003591
14.14518 8.45858 6.14875 0.007098 0.016478 -0.009336
13.48650 9.14515 3.90354 -0.026559 -0.051804 -0.009990
10.23606 7.46430 6.61378 -0.011199 -0.014566 0.000945
12.36456 7.76262 7.80630 0.001299 -0.001927 0.000811
9.35734 9.53353 8.33441 0.000700 -0.001237 0.001104
10.78614 9.81222 9.15903 -0.007739 -0.001542 -0.003864
14.76417 11.38772 4.76158 -0.016347 -0.023979 -0.042030
14.21497 11.54068 6.32653 -0.122932 0.020521 -0.063704
19.29535 12.80152 8.44732 0.017525 0.003959 -0.001398
20.44547 12.39789 7.16539 0.051675 0.021698 0.004832
18.53269 12.50526 4.66266 -0.009717 0.001411 0.000709
16.53850 11.42511 8.47450 0.066150 0.043952 0.039431
15.90763 10.86710 6.91493 0.061351 -0.027475 0.065043
16.09660 12.61386 7.21371 0.022930 -0.025273 0.033305
17.89755 16.52175 6.90930 0.001822 0.001076 0.000329
17.98193 15.62385 8.44467 0.003044 0.002249 -0.001278
16.95841 15.03049 7.12266 -0.001116 0.000142 0.000215
19.45946 15.03611 4.45270 0.001750 0.001309 -0.006526
20.78688 16.03227 7.58361 0.003047 0.006082 0.000520
19.48906 8.34140 5.12854 0.003471 0.001260 -0.004189
20.31877 8.03557 7.40190 0.011897 -0.003964 0.004749
15.94387 5.77463 6.01720 -0.002358 -0.001476 0.000566
16.95165 7.27070 4.33162 -0.002928 0.010669 -0.016908
15.92586 8.32008 8.54510 0.008993 -0.015311 -0.000902
16.52720 5.94250 8.62502 -0.000244 -0.005457 -0.005216
18.29545 8.67761 9.97732 0.009629 0.057016 0.011198
18.90882 7.12569 9.95009 0.059726 -0.041532 0.014207
18.98504 5.38143 4.29963 -0.014829 -0.006694 0.007838
18.53241 4.40319 5.58172 -0.011819 0.016576 -0.023458
-----------------------------------------------------------------------------------
total drift: -0.028371 -0.006605 0.011198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4180860971 eV
energy without entropy= -383.4683345103 energy(sigma->0) = -383.43483557
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.181
5 0.673 1.510 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.982 0.235 1.897
12 0.666 0.964 0.338 1.967
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.234 0.014 3.212
27 0.966 2.234 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 723.842
User time (sec): 649.426
System time (sec): 74.416
Elapsed time (sec): 725.516
Maximum memory used (kb): 1303748.
Average memory used (kb): N/A
Minor page faults: 374568
Major page faults: 0
Voluntary context switches: 12993