./iterations/neb0_image05_iter10_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:19:55
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 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.493- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 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 1.49 22 1.64 28 1.73
15 0.573 0.320 0.368- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.75
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 1.67
20 0.131 0.597 0.268- 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 0.477 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 1.73 16 1.75 15 1.76
29 0.603 0.385 0.650- 70 1.02 69 1.02 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.72
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 0.339- 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 0.585 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 0.458 0.261- 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 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 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 1.49
64 0.677 0.402 0.494- 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)
0.212885040 0.527299440 0.322469590
0.264858880 0.397132400 0.273626160
0.134664270 0.456041480 0.223751930
0.647355310 0.638565280 0.490118650
0.551457610 0.581157740 0.492642720
0.597374290 0.775663450 0.490074220
0.266821310 0.490309180 0.280722980
0.166215440 0.535749070 0.241464150
0.358306610 0.539480270 0.356768030
0.447024650 0.474753530 0.356892670
0.372618280 0.422450230 0.481279000
0.608024020 0.574833710 0.442619670
0.644964530 0.725222850 0.445355400
0.638058000 0.422078420 0.438605590
0.573330090 0.320461750 0.368274790
0.567898100 0.366563350 0.562583930
0.279415290 0.523347550 0.182882960
0.306798430 0.510590560 0.351601620
0.190674940 0.561624680 0.147234380
0.130869800 0.596817670 0.268428060
0.605335440 0.583035580 0.332757200
0.627520120 0.499965150 0.466575280
0.640603550 0.714419160 0.334831170
0.692561640 0.766565390 0.460995690
0.392984760 0.476575660 0.398408470
0.343510110 0.460176990 0.566571650
0.468350080 0.554818620 0.361979610
0.592845430 0.369998330 0.457148770
0.603412170 0.385358900 0.650208830
0.608195160 0.257997990 0.330897210
0.201296630 0.498661120 0.380923610
0.220756150 0.578112580 0.346631490
0.253920780 0.543498790 0.152101040
0.259714110 0.374116620 0.339441500
0.296579250 0.378059580 0.246905350
0.238087990 0.380007610 0.228960690
0.108151770 0.462257900 0.173688940
0.119126560 0.438305890 0.285946460
0.157073420 0.416243300 0.200123860
0.172190480 0.584709980 0.103985430
0.102477040 0.584525000 0.294508140
0.374662290 0.559467510 0.266933280
0.357158850 0.598299430 0.417735970
0.471501430 0.422837230 0.409989580
0.449604320 0.457563770 0.260629200
0.341187220 0.373233060 0.440869080
0.412131860 0.388124270 0.520395230
0.311925040 0.476673830 0.555613810
0.359514670 0.490581080 0.610523630
0.492152150 0.569580770 0.317907840
0.474258700 0.576948420 0.421776140
0.643177400 0.640070470 0.563201980
0.681396180 0.619820830 0.477728340
0.617823450 0.625324060 0.310831180
0.551090810 0.571053630 0.564449010
0.530109730 0.543639390 0.460817120
0.536507860 0.630674560 0.480752120
0.596597870 0.826079390 0.460646750
0.599412260 0.781172700 0.563021920
0.565295360 0.751513800 0.474871540
0.648667960 0.751814420 0.296895500
0.692910720 0.801581290 0.505595050
0.649666770 0.417061320 0.341920530
0.677316290 0.401756630 0.493513210
0.531472690 0.288724530 0.401145700
0.565060520 0.363553800 0.288730860
0.530934800 0.415973810 0.569687630
0.550937100 0.297122510 0.575072990
0.609900800 0.433989530 0.665234960
0.630390670 0.356218550 0.663436110
0.632837900 0.269061060 0.286746360
0.617766650 0.220234560 0.372148660
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)
0.21288504 0.52729944 0.32246959
0.26485888 0.39713240 0.27362616
0.13466427 0.45604148 0.22375193
0.64735531 0.63856528 0.49011865
0.55145761 0.58115774 0.49264272
0.59737429 0.77566345 0.49007422
0.26682131 0.49030918 0.28072298
0.16621544 0.53574907 0.24146415
0.35830661 0.53948027 0.35676803
0.44702465 0.47475353 0.35689267
0.37261828 0.42245023 0.48127900
0.60802402 0.57483371 0.44261967
0.64496453 0.72522285 0.44535540
0.63805800 0.42207842 0.43860559
0.57333009 0.32046175 0.36827479
0.56789810 0.36656335 0.56258393
0.27941529 0.52334755 0.18288296
0.30679843 0.51059056 0.35160162
0.19067494 0.56162468 0.14723438
0.13086980 0.59681767 0.26842806
0.60533544 0.58303558 0.33275720
0.62752012 0.49996515 0.46657528
0.64060355 0.71441916 0.33483117
0.69256164 0.76656539 0.46099569
0.39298476 0.47657566 0.39840847
0.34351011 0.46017699 0.56657165
0.46835008 0.55481862 0.36197961
0.59284543 0.36999833 0.45714877
0.60341217 0.38535890 0.65020883
0.60819516 0.25799799 0.33089721
0.20129663 0.49866112 0.38092361
0.22075615 0.57811258 0.34663149
0.25392078 0.54349879 0.15210104
0.25971411 0.37411662 0.33944150
0.29657925 0.37805958 0.24690535
0.23808799 0.38000761 0.22896069
0.10815177 0.46225790 0.17368894
0.11912656 0.43830589 0.28594646
0.15707342 0.41624330 0.20012386
0.17219048 0.58470998 0.10398543
0.10247704 0.58452500 0.29450814
0.37466229 0.55946751 0.26693328
0.35715885 0.59829943 0.41773597
0.47150143 0.42283723 0.40998958
0.44960432 0.45756377 0.26062920
0.34118722 0.37323306 0.44086908
0.41213186 0.38812427 0.52039523
0.31192504 0.47667383 0.55561381
0.35951467 0.49058108 0.61052363
0.49215215 0.56958077 0.31790784
0.47425870 0.57694842 0.42177614
0.64317740 0.64007047 0.56320198
0.68139618 0.61982083 0.47772834
0.61782345 0.62532406 0.31083118
0.55109081 0.57105363 0.56444901
0.53010973 0.54363939 0.46081712
0.53650786 0.63067456 0.48075212
0.59659787 0.82607939 0.46064675
0.59941226 0.78117270 0.56302192
0.56529536 0.75151380 0.47487154
0.64866796 0.75181442 0.29689550
0.69291072 0.80158129 0.50559505
0.64966677 0.41706132 0.34192053
0.67731629 0.40175663 0.49351321
0.53147269 0.28872453 0.40114570
0.56506052 0.36355380 0.28873086
0.53093480 0.41597381 0.56968763
0.55093710 0.29712251 0.57507299
0.60990080 0.43398953 0.66523496
0.63039067 0.35621855 0.66343611
0.63283790 0.26906106 0.28674636
0.61776665 0.22023456 0.37214866
position of ions in cartesian coordinates (Angst):
6.38655120 10.54598880 4.83704385
7.94576640 7.94264800 4.10439240
4.03992810 9.12082960 3.35627895
19.42065930 12.77130560 7.35177975
16.54372830 11.62315480 7.38964080
17.92122870 15.51326900 7.35111330
8.00463930 9.80618360 4.21084470
4.98646320 10.71498140 3.62196225
10.74919830 10.78960540 5.35152045
13.41073950 9.49507060 5.35339005
11.17854840 8.44900460 7.21918500
18.24072060 11.49667420 6.63929505
19.34893590 14.50445700 6.68033100
19.14174000 8.44156840 6.57908385
17.19990270 6.40923500 5.52412185
17.03694300 7.33126700 8.43875895
8.38245870 10.46695100 2.74324440
9.20395290 10.21181120 5.27402430
5.72024820 11.23249360 2.20851570
3.92609400 11.93635340 4.02642090
18.16006320 11.66071160 4.99135800
18.82560360 9.99930300 6.99862920
19.21810650 14.28838320 5.02246755
20.77684920 15.33130780 6.91493535
11.78954280 9.53151320 5.97612705
10.30530330 9.20353980 8.49857475
14.05050240 11.09637240 5.42969415
17.78536290 7.39996660 6.85723155
18.10236510 7.70717800 9.75313245
18.24585480 5.15995980 4.96345815
6.03889890 9.97322240 5.71385415
6.62268450 11.56225160 5.19947235
7.61762340 10.86997580 2.28151560
7.79142330 7.48233240 5.09162250
8.89737750 7.56119160 3.70358025
7.14263970 7.60015220 3.43441035
3.24455310 9.24515800 2.60533410
3.57379680 8.76611780 4.28919690
4.71220260 8.32486600 3.00185790
5.16571440 11.69419960 1.55978145
3.07431120 11.69050000 4.41762210
11.23986870 11.18935020 4.00399920
10.71476550 11.96598860 6.26603955
14.14504290 8.45674460 6.14984370
13.48812960 9.15127540 3.90943800
10.23561660 7.46466120 6.61303620
12.36395580 7.76248540 7.80592845
9.35775120 9.53347660 8.33420715
10.78544010 9.81162160 9.15785445
14.76456450 11.39161540 4.76861760
14.22776100 11.53896840 6.32664210
19.29532200 12.80140940 8.44802970
20.44188540 12.39641660 7.16592510
18.53470350 12.50648120 4.66246770
16.53272430 11.42107260 8.46673515
15.90329190 10.87278780 6.91225680
16.09523580 12.61349120 7.21128180
17.89793610 16.52158780 6.90970125
17.98236780 15.62345400 8.44532880
16.95886080 15.03027600 7.12307310
19.46003880 15.03628840 4.45343250
20.78732160 16.03162580 7.58392575
19.49000310 8.34122640 5.12880795
20.31948870 8.03513260 7.40269815
15.94418070 5.77449060 6.01718550
16.95181560 7.27107600 4.33096290
15.92804400 8.31947620 8.54531445
16.52811300 5.94245020 8.62609485
18.29702400 8.67979060 9.97852440
18.91172010 7.12437100 9.95154165
18.98513700 5.38122120 4.30119540
18.53299950 4.40469120 5.58222990
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 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) : 0.1450801E+04 (-0.4421392E+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 = 14629.35045674
-Hartree energ DENC = -20145.74416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12125838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01231648
eigenvalues EBANDS = -1102.78875588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.80105796 eV
energy without entropy = 1450.78874147 energy(sigma->0) = 1450.79695246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218082E+04 (-0.1143177E+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 = 14629.35045674
-Hartree energ DENC = -20145.74416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12125838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06020530
eigenvalues EBANDS = -2320.91859101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.71911163 eV
energy without entropy = 232.65890633 energy(sigma->0) = 232.69904320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5937633E+03 (-0.5905389E+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 = 14629.35045674
-Hartree energ DENC = -20145.74416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12125838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02446294
eigenvalues EBANDS = -2914.64617637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.04421609 eV
energy without entropy = -361.06867903 energy(sigma->0) = -361.05237040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7214087E+02 (-0.7189890E+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 = 14629.35045674
-Hartree energ DENC = -20145.74416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12125838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961748
eigenvalues EBANDS = -2986.80219839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18508356 eV
energy without entropy = -433.22470104 energy(sigma->0) = -433.19828939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647302E+01 (-0.1644480E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2844727 magnetization
Broyden mixing:
rms(total) = 0.42634E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20145.74416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12125838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03992407
eigenvalues EBANDS = -2988.44980669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83238527 eV
energy without entropy = -434.87230934 energy(sigma->0) = -434.84569329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588539E+02 (-0.1471545E+02)
number of electron 184.0000089 magnetization
augmentation part 6.3935525 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20574.07060188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38870734
PAW double counting = 10132.42150353 -9986.93037677
entropy T*S EENTRO = 0.05394872
eigenvalues EBANDS = -2534.40233843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94699514 eV
energy without entropy = -389.00094387 energy(sigma->0) = -388.96497805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458514E+01 (-0.1329497E+01)
number of electron 184.0000089 magnetization
augmentation part 6.1021286 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20717.40346254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59173154
PAW double counting = 15045.91801929 -14901.15615923
entropy T*S EENTRO = 0.03894936
eigenvalues EBANDS = -2395.06972201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48848125 eV
energy without entropy = -385.52743060 energy(sigma->0) = -385.50146437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1436369E+01 (-0.1930866E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1952263 magnetization
Broyden mixing:
rms(total) = 0.43947E+00 rms(broyden)= 0.43937E+00
rms(prec ) = 0.45983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.2209 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20790.59819472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56961685
PAW double counting = 17269.27851928 -17124.72987152
entropy T*S EENTRO = 0.04416724
eigenvalues EBANDS = -2324.20851188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05211242 eV
energy without entropy = -384.09627966 energy(sigma->0) = -384.06683483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5486281E+00 (-0.1936561E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1748144 magnetization
Broyden mixing:
rms(total) = 0.13218E+00 rms(broyden)= 0.13201E+00
rms(prec ) = 0.15020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.3136 1.0402 1.0402 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20871.00326848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54823148
PAW double counting = 18886.85425810 -18742.59828887
entropy T*S EENTRO = 0.03673741
eigenvalues EBANDS = -2246.93331628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50348431 eV
energy without entropy = -383.54022172 energy(sigma->0) = -383.51573012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7598714E-01 (-0.1747086E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1596423 magnetization
Broyden mixing:
rms(total) = 0.96245E-01 rms(broyden)= 0.96151E-01
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.3008 1.1724 0.9523 0.8415 0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20891.80663893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21577161
PAW double counting = 19047.03209293 -18902.76788873
entropy T*S EENTRO = 0.03994576
eigenvalues EBANDS = -2226.73294215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42749718 eV
energy without entropy = -383.46744294 energy(sigma->0) = -383.44081243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2027334E-01 (-0.1724658E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1573348 magnetization
Broyden mixing:
rms(total) = 0.81099E-01 rms(broyden)= 0.80953E-01
rms(prec ) = 0.97158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.2036 1.5081 1.0754 1.0754 0.8233 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20901.97320977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39339237
PAW double counting = 19046.01745565 -18901.71473473
entropy T*S EENTRO = 0.04114572
eigenvalues EBANDS = -2216.76343542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40722384 eV
energy without entropy = -383.44836956 energy(sigma->0) = -383.42093908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2989005E-01 (-0.7613705E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1600671 magnetization
Broyden mixing:
rms(total) = 0.70777E-01 rms(broyden)= 0.70645E-01
rms(prec ) = 0.84724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.2083 1.5317 1.1020 1.1020 0.8668 0.4137 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20916.65124304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60919514
PAW double counting = 19019.42141435 -18875.06219119
entropy T*S EENTRO = 0.05358690
eigenvalues EBANDS = -2202.34025828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37733379 eV
energy without entropy = -383.43092068 energy(sigma->0) = -383.39519609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9218838E-02 (-0.4333632E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1575262 magnetization
Broyden mixing:
rms(total) = 0.54124E-01 rms(broyden)= 0.53926E-01
rms(prec ) = 0.67094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.1194 2.1194 1.1252 1.1252 0.7902 0.6276 0.6276 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20921.78166721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71317363
PAW double counting = 19024.15838868 -18879.79132940
entropy T*S EENTRO = 0.05114014
eigenvalues EBANDS = -2197.30998311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36811495 eV
energy without entropy = -383.41925508 energy(sigma->0) = -383.38516166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8486321E-02 (-0.2154813E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1543046 magnetization
Broyden mixing:
rms(total) = 0.69205E-01 rms(broyden)= 0.69044E-01
rms(prec ) = 0.78838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.2793 2.2793 1.0687 1.0687 0.9560 0.9560 0.4648 0.4648 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20935.82274578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94979734
PAW double counting = 19017.08926052 -18872.69341096
entropy T*S EENTRO = 0.04891869
eigenvalues EBANDS = -2183.52361077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35962863 eV
energy without entropy = -383.40854732 energy(sigma->0) = -383.37593486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1819914E-02 (-0.5305178E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1523548 magnetization
Broyden mixing:
rms(total) = 0.47485E-01 rms(broyden)= 0.47265E-01
rms(prec ) = 0.57485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.4151 2.4151 1.0646 1.0646 1.0268 1.0268 0.7000 0.6244 0.3037 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20943.41816242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06661121
PAW double counting = 19011.63766338 -18867.22972630
entropy T*S EENTRO = 0.05220221
eigenvalues EBANDS = -2176.05855912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35780871 eV
energy without entropy = -383.41001092 energy(sigma->0) = -383.37520945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8321009E-03 (-0.3601194E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1525406 magnetization
Broyden mixing:
rms(total) = 0.39082E-01 rms(broyden)= 0.38917E-01
rms(prec ) = 0.45639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
3.2194 2.5290 1.1211 1.1211 1.0737 0.9380 0.9380 0.6131 0.6131 0.3199
0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20953.97439755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19152764
PAW double counting = 18992.09458969 -18847.66804105
entropy T*S EENTRO = 0.05176649
eigenvalues EBANDS = -2165.64624836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35864081 eV
energy without entropy = -383.41040730 energy(sigma->0) = -383.37589631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1108349E-02 (-0.9264558E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1504236 magnetization
Broyden mixing:
rms(total) = 0.20058E-01 rms(broyden)= 0.19901E-01
rms(prec ) = 0.24623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
3.3695 2.4865 1.2100 1.2100 0.9559 0.9559 1.0433 0.8093 0.5944 0.5944
0.3302 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20965.93306450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34241339
PAW double counting = 18974.83019177 -18830.38689050
entropy T*S EENTRO = 0.04871034
eigenvalues EBANDS = -2153.85327199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35974916 eV
energy without entropy = -383.40845950 energy(sigma->0) = -383.37598594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6818619E-02 (-0.3383488E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1506478 magnetization
Broyden mixing:
rms(total) = 0.10204E-01 rms(broyden)= 0.10189E-01
rms(prec ) = 0.14597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
3.8750 2.4655 1.2262 1.2136 1.2136 1.0002 1.0002 0.8553 0.8553 0.5877
0.5877 0.3279 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20970.22098942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37228860
PAW double counting = 18971.02293929 -18826.57872966
entropy T*S EENTRO = 0.04935106
eigenvalues EBANDS = -2149.60358998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36656778 eV
energy without entropy = -383.41591884 energy(sigma->0) = -383.38301813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1081220E-01 (-0.1957886E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1502137 magnetization
Broyden mixing:
rms(total) = 0.72430E-02 rms(broyden)= 0.72270E-02
rms(prec ) = 0.97250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
4.8984 2.5612 2.2387 0.9374 0.9374 1.1175 1.1175 1.1438 0.9840 0.7799
0.5854 0.5854 0.3284 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20977.74913242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41622260
PAW double counting = 18961.56764789 -18817.11896144
entropy T*S EENTRO = 0.04924789
eigenvalues EBANDS = -2142.13456684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37737998 eV
energy without entropy = -383.42662787 energy(sigma->0) = -383.39379594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1002115E-01 (-0.1532855E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1498808 magnetization
Broyden mixing:
rms(total) = 0.39006E-02 rms(broyden)= 0.38898E-02
rms(prec ) = 0.52769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
6.0047 2.7777 2.4164 1.2808 1.1819 1.1819 0.9675 0.9675 0.8520 0.8520
0.8085 0.5904 0.5904 0.3284 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20982.89988480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43373422
PAW double counting = 18958.20554483 -18813.75578473
entropy T*S EENTRO = 0.04951112
eigenvalues EBANDS = -2137.01268411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38740113 eV
energy without entropy = -383.43691224 energy(sigma->0) = -383.40390483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6173458E-02 (-0.6538344E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1502556 magnetization
Broyden mixing:
rms(total) = 0.47950E-02 rms(broyden)= 0.47866E-02
rms(prec ) = 0.55120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
6.1531 2.8644 2.4605 1.2580 1.2160 1.2160 0.9490 0.9490 0.9377 0.9377
0.7354 0.7354 0.5866 0.5866 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20984.69235469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43133116
PAW double counting = 18959.18124292 -18814.73091021
entropy T*S EENTRO = 0.04971403
eigenvalues EBANDS = -2135.22476013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39357459 eV
energy without entropy = -383.44328862 energy(sigma->0) = -383.41014593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3234733E-02 (-0.1249729E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1499290 magnetization
Broyden mixing:
rms(total) = 0.41727E-02 rms(broyden)= 0.41691E-02
rms(prec ) = 0.47962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
6.7215 3.1502 2.4243 1.8650 1.2941 1.2941 1.0190 1.0190 0.9042 0.9042
0.9001 0.9001 0.7479 0.5880 0.5880 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20985.13029918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42975568
PAW double counting = 18963.56572199 -18819.11606798
entropy T*S EENTRO = 0.04973109
eigenvalues EBANDS = -2134.78781325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39680932 eV
energy without entropy = -383.44654041 energy(sigma->0) = -383.41338635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4977355E-02 (-0.3365630E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1498139 magnetization
Broyden mixing:
rms(total) = 0.20095E-02 rms(broyden)= 0.19894E-02
rms(prec ) = 0.23446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
7.2972 3.7394 2.3755 2.3755 1.3235 1.1101 1.1101 0.9874 0.9874 0.8695
0.8695 0.8584 0.8584 0.8151 0.5876 0.5876 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20985.76000710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42061211
PAW double counting = 18968.51898757 -18824.06859806
entropy T*S EENTRO = 0.04943400
eigenvalues EBANDS = -2134.15437754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40178667 eV
energy without entropy = -383.45122068 energy(sigma->0) = -383.41826468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1908822E-02 (-0.9851603E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1496801 magnetization
Broyden mixing:
rms(total) = 0.23489E-02 rms(broyden)= 0.23478E-02
rms(prec ) = 0.25590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
7.5243 3.9068 2.4480 2.4480 1.2351 1.2351 0.9720 0.9720 1.0949 1.0949
0.8850 0.8850 0.8317 0.8317 0.7394 0.5881 0.5881 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.00901313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41797768
PAW double counting = 18970.04762718 -18825.59737877
entropy T*S EENTRO = 0.04946979
eigenvalues EBANDS = -2133.90454057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40369550 eV
energy without entropy = -383.45316528 energy(sigma->0) = -383.42018542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6362226E-03 (-0.1968074E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1497121 magnetization
Broyden mixing:
rms(total) = 0.10549E-02 rms(broyden)= 0.10526E-02
rms(prec ) = 0.11995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
7.8637 4.3600 2.5099 2.5099 1.3410 1.3410 1.1262 1.1262 1.1514 0.9742
0.9742 0.8906 0.8906 0.8670 0.8670 0.7670 0.5880 0.5880 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.05545143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41602090
PAW double counting = 18969.01130266 -18824.56085582
entropy T*S EENTRO = 0.04952469
eigenvalues EBANDS = -2133.85703506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40433172 eV
energy without entropy = -383.45385641 energy(sigma->0) = -383.42083995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6931035E-03 (-0.4102327E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1497309 magnetization
Broyden mixing:
rms(total) = 0.95134E-03 rms(broyden)= 0.94626E-03
rms(prec ) = 0.10773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
7.8895 4.5222 2.6375 2.6375 1.7598 1.3044 1.3044 1.0329 1.0329 0.9187
0.9187 0.9738 0.9738 0.9137 0.9137 0.7807 0.7807 0.5880 0.5880 0.3283
0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.11793432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41505128
PAW double counting = 18968.25441484 -18823.80402895
entropy T*S EENTRO = 0.04958659
eigenvalues EBANDS = -2133.79427659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40502482 eV
energy without entropy = -383.45461141 energy(sigma->0) = -383.42155369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3656926E-03 (-0.7344749E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1497002 magnetization
Broyden mixing:
rms(total) = 0.52434E-03 rms(broyden)= 0.52200E-03
rms(prec ) = 0.58515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
8.3130 5.0515 2.6893 2.6893 2.0001 1.4041 1.1176 1.1176 1.1074 1.1074
0.9694 0.9694 0.8986 0.8986 1.0190 0.5880 0.5880 0.8355 0.8355 0.7562
0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.15273216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41520190
PAW double counting = 18967.14013794 -18822.68979327
entropy T*S EENTRO = 0.04952086
eigenvalues EBANDS = -2133.75988812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40539051 eV
energy without entropy = -383.45491137 energy(sigma->0) = -383.42189747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1739405E-03 (-0.8878871E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1497185 magnetization
Broyden mixing:
rms(total) = 0.27859E-03 rms(broyden)= 0.27839E-03
rms(prec ) = 0.32195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
8.3611 5.3724 2.7903 2.5126 2.1969 1.3642 1.3642 1.1019 1.1019 1.0994
1.0994 0.9453 0.9453 0.8867 0.8867 0.8737 0.8737 0.5880 0.5880 0.7889
0.7889 0.3283 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.17583994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41496599
PAW double counting = 18967.31132830 -18822.86099504
entropy T*S EENTRO = 0.04953381
eigenvalues EBANDS = -2133.73671990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40556446 eV
energy without entropy = -383.45509826 energy(sigma->0) = -383.42207573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7664601E-04 (-0.2644094E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1497285 magnetization
Broyden mixing:
rms(total) = 0.29159E-03 rms(broyden)= 0.29131E-03
rms(prec ) = 0.33102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.5497 5.6264 3.0376 2.6358 2.1871 1.4675 1.4675 1.1495 1.1495 1.0968
1.0968 1.1521 0.9903 0.9903 0.8950 0.8950 0.5880 0.5880 0.2858 0.3283
0.8620 0.8620 0.8284 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.18411208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41497639
PAW double counting = 18967.52356742 -18823.07327836
entropy T*S EENTRO = 0.04951619
eigenvalues EBANDS = -2133.72847301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40564110 eV
energy without entropy = -383.45515729 energy(sigma->0) = -383.42214650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6606248E-04 (-0.2338204E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1497308 magnetization
Broyden mixing:
rms(total) = 0.36110E-03 rms(broyden)= 0.36078E-03
rms(prec ) = 0.40062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
8.5283 5.9526 3.4199 2.4979 2.4979 1.5967 1.2193 1.2193 1.1484 1.1484
0.2858 0.3283 0.5880 0.5880 0.9349 0.9349 1.1149 1.1149 1.0491 1.0491
0.8991 0.8991 0.8441 0.8441 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.19094930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41478658
PAW double counting = 18967.41040695 -18822.96013352
entropy T*S EENTRO = 0.04950927
eigenvalues EBANDS = -2133.72148948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40570716 eV
energy without entropy = -383.45521643 energy(sigma->0) = -383.42221025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3706721E-04 (-0.1621822E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1497378 magnetization
Broyden mixing:
rms(total) = 0.16725E-03 rms(broyden)= 0.16535E-03
rms(prec ) = 0.18133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.5525 6.1439 3.5784 2.5777 2.5777 1.5420 1.2465 1.2465 1.1825 1.1825
1.3717 1.1846 1.1451 1.1451 0.9549 0.9549 0.9074 0.9074 0.2858 0.3283
0.5880 0.5880 0.8477 0.8477 0.7661 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.20318296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41492791
PAW double counting = 18967.40270626 -18822.95243329
entropy T*S EENTRO = 0.04953807
eigenvalues EBANDS = -2133.70946257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40574423 eV
energy without entropy = -383.45528230 energy(sigma->0) = -383.42225692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1738273E-04 (-0.7117994E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1497324 magnetization
Broyden mixing:
rms(total) = 0.16440E-03 rms(broyden)= 0.16419E-03
rms(prec ) = 0.17857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
8.7541 6.4601 4.1516 2.5511 2.5511 1.6693 1.6693 1.3434 1.3434 1.4090
1.1249 1.1249 0.2858 0.3283 0.5880 0.5880 0.9203 0.9203 0.9301 0.9301
1.0209 1.0209 0.8842 0.8842 0.8741 0.8741 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.20942110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41496868
PAW double counting = 18967.46318996 -18823.01291309
entropy T*S EENTRO = 0.04953975
eigenvalues EBANDS = -2133.70328815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40576161 eV
energy without entropy = -383.45530136 energy(sigma->0) = -383.42227486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1174318E-04 (-0.7154054E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1497353 magnetization
Broyden mixing:
rms(total) = 0.91929E-04 rms(broyden)= 0.91659E-04
rms(prec ) = 0.97376E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
8.7623 6.5435 4.1716 2.5768 2.5768 2.0474 1.2315 1.2315 1.3557 1.3557
1.0798 1.0798 1.1915 0.2858 0.3283 0.5880 0.5880 0.9491 0.9491 1.0073
1.0073 0.9049 0.9049 0.9921 0.8309 0.8309 0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.21381409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41495255
PAW double counting = 18967.45961162 -18823.00930993
entropy T*S EENTRO = 0.04953229
eigenvalues EBANDS = -2133.69890814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40577336 eV
energy without entropy = -383.45530565 energy(sigma->0) = -383.42228412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3075498E-05 (-0.1819139E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1497353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.35045674
-Hartree energ DENC = -20986.21420532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41494482
PAW double counting = 18967.48005838 -18823.02976950
entropy T*S EENTRO = 0.04953529
eigenvalues EBANDS = -2133.69850245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40577643 eV
energy without entropy = -383.45531172 energy(sigma->0) = -383.42228820
--------------------------------------------------------------------------------------------------------
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 -57.5762 2 -57.4128 3 -57.9590 4 -57.6525 5 -57.5580
6 -58.0331 7 -93.0564 8 -93.5116 9 -93.0412 10 -92.7709
11 -92.7602 12 -93.1849 13 -93.5896 14 -93.1309 15 -92.8225
16 -92.7929 17 -79.3588 18 -79.7018 19 -80.4263 20 -80.2378
21 -79.5374 22 -79.8174 23 -80.5087 24 -80.3105 25 -71.9736
26 -72.2041 27 -72.2380 28 -71.9352 29 -72.1571 30 -72.3068
31 -41.6949 32 -41.6015 33 -43.4068 34 -41.2105 35 -41.1658
36 -41.2713 37 -41.7560 38 -41.7912 39 -41.7260 40 -44.7481
41 -44.6826 42 -39.7426 43 -39.7296 44 -39.7025 45 -39.7779
46 -39.7010 47 -39.7846 48 -42.9116 49 -42.9256 50 -42.9127
51 -42.9915 52 -41.7803 53 -41.6968 54 -43.5518 55 -41.4465
56 -41.4132 57 -41.5319 58 -41.8276 59 -41.8563 60 -41.8036
61 -44.8281 62 -44.7580 63 -39.9249 64 -39.8116 65 -39.8419
66 -39.8094 67 -39.7552 68 -39.8065 69 -42.8965 70 -42.9059
71 -43.0287 72 -43.0390
E-fermi : -5.1779 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0724 2.00000
2 -25.0028 2.00000
3 -24.5296 2.00000
4 -24.4441 2.00000
5 -24.1707 2.00000
6 -24.0539 2.00000
7 -23.6609 2.00000
8 -23.5211 2.00000
9 -20.5489 2.00000
10 -20.5122 2.00000
11 -20.3353 2.00000
12 -20.3064 2.00000
13 -19.5586 2.00000
14 -19.5560 2.00000
15 -17.3182 2.00000
16 -17.2206 2.00000
17 -16.8519 2.00000
18 -16.6919 2.00000
19 -16.4485 2.00000
20 -16.2677 2.00000
21 -13.7253 2.00000
22 -13.5911 2.00000
23 -13.3810 2.00000
24 -13.2271 2.00000
25 -12.8207 2.00000
26 -12.7605 2.00000
27 -12.5754 2.00000
28 -12.5087 2.00000
29 -12.2747 2.00000
30 -12.1365 2.00000
31 -11.7072 2.00000
32 -11.6222 2.00000
33 -11.4346 2.00000
34 -11.3377 2.00000
35 -11.2956 2.00000
36 -11.2840 2.00000
37 -10.5673 2.00000
38 -10.5196 2.00000
39 -10.2585 2.00000
40 -10.1707 2.00000
41 -10.0358 2.00000
42 -9.9161 2.00000
43 -9.8678 2.00000
44 -9.7773 2.00000
45 -9.6683 2.00000
46 -9.6574 2.00000
47 -9.5569 2.00000
48 -9.5406 2.00000
49 -9.4462 2.00000
50 -9.3948 2.00000
51 -9.3066 2.00000
52 -9.2208 2.00000
53 -9.1588 2.00000
54 -9.0954 2.00000
55 -9.0718 2.00000
56 -8.9328 2.00000
57 -8.8219 2.00000
58 -8.7062 2.00000
59 -8.6364 2.00000
60 -8.6347 2.00000
61 -8.4806 2.00000
62 -8.4467 2.00000
63 -8.2211 2.00000
64 -8.1732 2.00000
65 -8.1188 2.00000
66 -8.0647 2.00000
67 -7.9285 2.00000
68 -7.9192 2.00000
69 -7.8675 2.00000
70 -7.7825 2.00000
71 -7.5482 2.00000
72 -7.4607 2.00000
73 -7.4459 2.00000
74 -7.3446 2.00000
75 -7.2019 2.00000
76 -7.1194 2.00000
77 -7.0582 2.00000
78 -7.0278 2.00000
79 -6.8842 2.00000
80 -6.8453 2.00000
81 -6.7875 2.00000
82 -6.7217 2.00000
83 -6.7187 2.00000
84 -6.5552 2.00000
85 -6.1128 2.00000
86 -6.0534 2.00000
87 -5.9414 2.00000
88 -5.8858 2.00001
89 -5.3863 2.05794
90 -5.3689 2.03965
91 -5.3463 2.00011
92 -5.3130 1.90229
93 -0.8349 -0.00000
94 -0.7576 -0.00000
95 -0.3779 -0.00000
96 -0.3003 -0.00000
97 -0.1924 -0.00000
98 -0.1083 -0.00000
99 -0.0429 -0.00000
100 -0.0013 -0.00000
101 0.1546 0.00000
102 0.2563 0.00000
103 0.2862 0.00000
104 0.3472 0.00000
105 0.3894 0.00000
106 0.4097 0.00000
107 0.5237 0.00000
108 0.5433 0.00000
109 0.5698 0.00000
110 0.6212 0.00000
111 0.6591 0.00000
112 0.6746 0.00000
113 0.6815 0.00000
114 0.7096 0.00000
115 0.7540 0.00000
116 0.7862 0.00000
117 0.8093 0.00000
118 0.8233 0.00000
119 0.8450 0.00000
120 0.8614 0.00000
121 0.9130 0.00000
122 0.9221 0.00000
123 0.9443 0.00000
124 1.0570 0.00000
125 1.0744 0.00000
126 1.0855 0.00000
127 1.0963 0.00000
128 1.1211 0.00000
129 1.1681 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
7.248 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -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 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4970.80435 4138.49081 5520.04248 665.36580 -458.67202 1328.33220
Hartree 6938.29427 6273.97264 7773.94707 566.14317 -386.90836 1280.86890
E(xc) -723.97760 -724.31760 -724.10441 0.28094 -0.29955 -0.00950
Local -13899.89616-12401.74227-15261.91703 -1223.87893 823.87906 -2611.53810
n-local -65.23611 -62.93465 -64.70949 -0.34387 -0.29696 -2.04886
augment 10.92211 10.19864 10.07196 -0.34293 1.45568 -0.00308
Kinetic 2746.84000 2742.98501 2723.40241 -6.88867 21.04341 4.51520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4863906 -10.5846779 -10.5042631 0.3354907 0.2012672 0.1167717
in kB -1.6887644 -1.8842812 -1.8699658 0.0597240 0.0358295 0.0207877
external PRESSURE = -1.8143372 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 -.113E+01 0.135E+01 0.329E+01 0.335E-04 -.336E-04 0.388E-05
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.310E+00 -.305E+01 -.258E+00 0.839E-04 0.275E-04 0.554E-05
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.251E+00 0.584E-04 0.621E-04 0.118E-04
-.132E+03 -.313E+02 -.105E+03 0.130E+03 0.315E+02 0.102E+03 0.273E+01 -.156E+00 0.259E+01 -.856E-04 0.520E-04 -.938E-04
0.650E+02 -.649E+02 -.992E+02 -.621E+02 0.643E+02 0.980E+02 -.288E+01 0.636E+00 0.121E+01 -.202E-03 0.476E-04 -.172E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.124E+01 -.156E-04 -.129E-03 0.233E-04
0.852E+02 0.548E+02 -.117E+01 -.873E+02 -.566E+02 -.427E+00 0.215E+01 0.181E+01 0.158E+01 0.400E-04 -.552E-04 -.819E-05
0.117E+03 0.232E+02 -.217E+02 -.118E+03 -.261E+02 0.233E+02 0.158E+00 0.283E+01 -.163E+01 0.170E-05 -.944E-05 0.559E-04
-.203E+02 -.159E+03 0.265E+02 0.220E+02 0.162E+03 -.277E+02 -.168E+01 -.247E+01 0.122E+01 0.448E-03 -.125E-03 0.584E-04
-.427E+02 0.982E+02 0.775E+02 0.442E+02 -.989E+02 -.785E+02 -.142E+01 0.724E+00 0.104E+01 -.869E-04 0.356E-03 0.769E-04
0.193E+02 0.163E+03 -.771E+02 -.196E+02 -.165E+03 0.785E+02 0.243E+00 0.212E+01 -.143E+01 0.193E-03 0.186E-03 -.337E-03
-.403E+02 -.516E+02 -.459E+02 0.386E+02 0.544E+02 0.466E+02 0.181E+01 -.286E+01 -.810E+00 -.165E-03 0.182E-03 -.135E-03
-.432E+02 -.901E+02 -.560E+02 0.411E+02 0.897E+02 0.586E+02 0.204E+01 0.385E+00 -.265E+01 -.299E-04 -.621E-04 -.157E-04
-.212E+03 0.102E+03 0.511E+02 0.214E+03 -.105E+03 -.525E+02 -.186E+01 0.228E+01 0.146E+01 0.884E-04 -.105E-03 -.318E-03
0.507E+02 0.102E+03 0.885E+02 -.525E+02 -.103E+03 -.903E+02 0.176E+01 0.719E+00 0.183E+01 0.123E-04 -.936E-04 -.117E-03
0.719E+02 0.113E+03 -.104E+03 -.733E+02 -.113E+03 0.106E+03 0.160E+01 0.238E+00 -.132E+01 -.435E-03 -.549E-04 -.568E-03
-.841E+02 -.650E+02 0.262E+03 0.120E+03 0.623E+02 -.272E+03 -.360E+02 0.272E+01 0.104E+02 0.131E-03 -.712E-04 0.422E-04
0.782E+02 -.558E+02 -.103E+03 -.851E+02 0.530E+02 0.121E+03 0.687E+01 0.284E+01 -.176E+02 0.307E-03 -.758E-04 -.457E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.169E+01 0.926E-04 -.133E-03 0.267E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.859E+01 0.124E-03 -.741E-04 0.108E-03
-.382E+02 0.196E+02 0.295E+03 0.228E+02 -.483E+02 -.314E+03 0.153E+02 0.287E+02 0.185E+02 -.143E-03 -.549E-05 -.923E-04
-.212E+03 0.462E+02 -.836E+02 0.217E+03 -.446E+02 0.984E+02 -.527E+01 -.159E+01 -.148E+02 -.830E-04 0.205E-03 -.411E-03
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.879E+02 -.256E+03 0.108E+02 0.327E+02 0.557E+01 -.594E-04 -.170E-03 -.479E-04
-.311E+03 -.172E+03 -.277E+02 0.337E+03 0.158E+03 0.433E+01 -.264E+02 0.139E+02 0.234E+02 -.144E-03 -.227E-03 -.535E-04
-.577E+00 0.506E+02 -.747E+01 0.326E+00 -.522E+02 0.809E+01 0.154E+00 0.155E+01 -.588E+00 0.327E-03 0.188E-03 -.950E-04
0.994E+02 0.415E+02 -.204E+03 -.983E+02 -.568E+02 0.207E+03 -.109E+01 0.153E+02 -.317E+01 0.126E-03 0.134E-03 -.221E-03
0.242E+02 -.121E+03 0.751E+02 -.384E+02 0.121E+03 -.803E+02 0.142E+02 -.387E+00 0.513E+01 -.480E-03 0.602E-04 -.167E-03
-.441E+02 0.132E+03 0.550E+00 0.432E+02 -.133E+03 -.402E+00 0.918E+00 0.702E+00 -.395E+00 -.108E-03 -.448E-05 -.582E-03
-.701E+02 0.802E+02 -.212E+03 0.566E+02 -.855E+02 0.217E+03 0.133E+02 0.532E+01 -.573E+01 0.245E-03 0.117E-03 -.319E-03
-.745E+02 0.185E+03 0.101E+03 0.607E+02 -.186E+03 -.107E+03 0.139E+02 0.130E+01 0.606E+01 -.622E-04 0.568E-04 -.296E-04
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.135E-05 0.187E-05 0.126E-04
0.936E+01 -.738E+02 -.428E+02 -.823E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.440E-05 -.970E-05 0.119E-04
0.456E+02 -.464E+02 0.776E+02 -.518E+02 0.498E+02 -.815E+02 0.614E+01 -.336E+01 0.395E+01 0.505E-05 -.563E-05 -.874E-05
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.232E-04 0.181E-05 -.441E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.222E-04 -.467E-06 0.705E-05
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.236E-04 -.584E-06 -.178E-06
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.145E-04 0.732E-05 0.149E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.952E-05 0.153E-04 0.114E-04
0.312E+01 0.677E+02 0.277E+02 0.128E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.131E-04 0.130E-04 -.105E-05
0.644E+02 -.601E+02 0.933E+02 -.690E+02 0.641E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.276E-05 -.928E-05 -.165E-04
0.113E+03 0.182E+00 -.450E+02 -.121E+03 -.205E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.376E-04 -.113E-06 0.113E-04
-.114E+02 -.345E+02 0.490E+02 0.124E+02 0.354E+02 -.519E+02 -.102E+01 -.870E+00 0.287E+01 0.713E-04 -.193E-04 0.478E-04
0.901E+01 -.629E+02 -.272E+02 -.907E+01 0.654E+02 0.291E+02 0.620E-01 -.245E+01 -.190E+01 0.645E-04 -.311E-04 -.134E-04
-.108E+02 0.411E+02 -.872E+01 0.123E+02 -.432E+02 0.103E+02 -.149E+01 0.210E+01 -.160E+01 -.557E-04 0.754E-04 -.431E-04
-.552E+01 0.231E+02 0.576E+02 0.565E+01 -.239E+02 -.607E+02 -.159E+00 0.723E+00 0.303E+01 -.431E-05 0.620E-04 0.693E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.483E+00 0.194E+01 0.205E+01 0.125E+01 0.351E-04 0.201E-04 -.342E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.246E+01 0.146E+01 -.123E+01 0.788E-05 0.401E-04 -.689E-04
0.867E+02 -.192E+02 -.264E+02 -.935E+02 0.215E+02 0.252E+02 0.676E+01 -.225E+01 0.112E+01 -.217E-04 0.273E-04 -.245E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 0.349E-04 0.463E-04 -.508E-05
-.396E+02 -.383E+02 0.697E+02 0.447E+02 0.404E+02 -.746E+02 -.501E+01 -.216E+01 0.474E+01 -.153E-03 -.505E-04 0.912E-04
0.430E+01 -.547E+02 -.592E+02 -.325E+01 0.580E+02 0.656E+02 -.121E+01 -.323E+01 -.638E+01 -.684E-04 -.827E-04 -.162E-03
-.213E+02 -.108E+02 -.860E+02 0.208E+02 0.109E+02 0.912E+02 0.557E+00 -.100E+00 -.523E+01 -.215E-04 0.230E-04 -.720E-07
-.946E+02 0.159E+02 -.781E+01 0.996E+02 -.177E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 -.164E-04 0.111E-04 -.228E-04
-.375E+02 -.629E+02 0.750E+02 0.405E+02 0.697E+02 -.779E+02 -.300E+01 -.683E+01 0.288E+01 -.155E-04 0.274E-05 -.215E-04
0.130E+02 -.485E+01 -.831E+02 -.131E+02 0.385E+01 0.886E+02 0.114E+00 0.104E+01 -.534E+01 -.467E-04 0.333E-04 -.244E-04
0.357E+02 0.249E+02 0.235E+01 -.389E+02 -.288E+02 -.472E+01 0.320E+01 0.379E+01 0.239E+01 -.944E-04 0.178E-04 -.707E-04
0.387E+02 -.676E+02 -.109E+02 -.408E+02 0.724E+02 0.101E+02 0.218E+01 -.477E+01 0.843E+00 -.456E-04 -.212E-04 -.282E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.784E-05 -.333E-04 0.796E-05
0.377E+01 -.358E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.227E+00 -.556E+00 -.532E+01 -.893E-05 -.205E-04 0.344E-04
0.615E+02 -.157E+02 -.401E+00 -.663E+02 0.133E+02 -.702E+00 0.474E+01 0.232E+01 0.111E+01 -.185E-04 -.335E-04 0.180E-05
-.362E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 -.797E-05 -.260E-04 -.252E-04
-.377E+02 -.905E+02 -.711E+02 0.380E+02 0.966E+02 0.768E+02 -.338E+00 -.606E+01 -.569E+01 -.169E-04 -.418E-04 -.673E-06
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.734E+00 0.156E+00 0.298E+01 0.839E-05 -.197E-05 -.271E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.265E+02 0.209E+02 -.242E+01 0.835E+00 -.170E+01 0.502E-04 -.709E-05 -.715E-04
0.365E+02 0.451E+02 0.307E+00 -.392E+02 -.464E+02 0.682E+00 0.263E+01 0.133E+01 -.980E+00 -.260E-04 -.265E-05 -.287E-04
0.600E+01 0.216E+01 0.531E+02 -.653E+01 -.402E+00 -.556E+02 0.543E+00 -.178E+01 0.247E+01 -.158E-04 0.777E-05 -.921E-05
0.351E+02 -.185E+01 -.294E+02 -.375E+02 0.391E+01 0.297E+02 0.232E+01 -.203E+01 -.225E+00 -.122E-03 0.547E-04 -.899E-04
0.175E+02 0.580E+02 -.256E+02 -.186E+02 -.609E+02 0.260E+02 0.108E+01 0.287E+01 -.421E+00 -.714E-04 -.715E-04 -.820E-04
-.291E+02 -.577E+02 -.556E+02 0.304E+02 0.645E+02 0.573E+02 -.130E+01 -.686E+01 -.167E+01 0.453E-04 0.255E-03 0.394E-04
-.764E+02 0.576E+02 -.451E+02 0.821E+02 -.617E+02 0.466E+02 -.567E+01 0.416E+01 -.149E+01 0.207E-03 -.134E-03 0.149E-04
-.709E+02 0.120E+02 0.649E+02 0.761E+02 -.104E+02 -.697E+02 -.516E+01 -.153E+01 0.477E+01 -.535E-04 0.595E-05 0.555E-04
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 -.287E-04 0.735E-04 -.491E-04
-----------------------------------------------------------------------------------------------
0.385E+02 -.588E+02 -.326E+02 0.284E-13 0.426E-13 0.163E-12 -.385E+02 0.588E+02 0.326E+02 -.257E-04 0.438E-03 -.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38655 10.54599 4.83704 0.017204 -0.006910 -0.005493
7.94577 7.94265 4.10439 0.003350 -0.010120 0.006829
4.03993 9.12083 3.35628 0.003488 -0.002850 -0.000619
19.42066 12.77131 7.35178 0.066759 0.050015 0.014630
16.54373 11.62315 7.38964 -0.000183 0.040428 0.023364
17.92123 15.51327 7.35111 -0.004623 -0.002493 -0.000519
8.00464 9.80618 4.21084 -0.004060 -0.005952 -0.018674
4.98646 10.71498 3.62196 -0.006005 -0.015934 0.011339
10.74920 10.78961 5.35152 -0.042395 0.007568 -0.015639
13.41074 9.49507 5.35339 0.099275 -0.016546 0.028656
11.17855 8.44900 7.21919 0.007287 -0.054272 -0.019769
18.24072 11.49667 6.63930 0.097332 -0.004572 -0.045206
19.34894 14.50446 6.68033 -0.018395 -0.009738 -0.027315
19.14174 8.44157 6.57908 0.090541 0.025913 0.066651
17.19990 6.40923 5.52412 -0.053219 0.161531 0.049866
17.03694 7.33127 8.43876 0.201485 0.039437 0.374339
8.38246 10.46695 2.74324 0.009436 -0.011759 -0.004557
9.20395 10.21181 5.27402 0.015323 0.009254 0.015017
5.72025 11.23249 2.20852 0.001090 0.011712 -0.022681
3.92609 11.93635 4.02642 -0.013139 0.008378 0.010331
18.16006 11.66071 4.99136 -0.018427 0.032139 0.070796
18.82560 9.99930 6.99863 0.006846 0.015085 -0.012202
19.21811 14.28838 5.02247 0.005502 0.008085 0.016185
20.77685 15.33131 6.91494 0.017018 -0.009464 -0.021896
11.78954 9.53151 5.97613 -0.096493 -0.026338 0.029404
10.30530 9.20354 8.49857 0.007045 0.006093 0.021283
14.05050 11.09637 5.42969 -0.092312 0.058184 -0.057395
17.78536 7.39997 6.85723 -0.040052 -0.107107 -0.247090
18.10237 7.70718 9.75313 -0.184076 -0.032725 -0.178124
18.24585 5.15996 4.96346 0.051450 -0.083389 -0.006601
6.03890 9.97322 5.71385 -0.004744 0.000563 0.004063
6.62268 11.56225 5.19947 -0.000264 0.007006 -0.001089
7.61762 10.86998 2.28152 -0.005707 0.002239 -0.005657
7.79142 7.48233 5.09162 -0.005132 -0.005751 0.008305
8.89738 7.56119 3.70358 -0.002394 0.002160 -0.001267
7.14264 7.60015 3.43441 -0.005574 0.002443 -0.005237
3.24455 9.24516 2.60533 0.001065 0.000854 0.000924
3.57380 8.76612 4.28920 0.000666 0.003098 -0.003655
4.71220 8.32487 3.00186 -0.004299 -0.005011 -0.000215
5.16571 11.69420 1.55978 -0.001401 -0.001588 0.005656
3.07431 11.69050 4.41762 0.003053 -0.008148 0.002077
11.23987 11.18935 4.00400 0.002506 0.001633 -0.010374
10.71477 11.96599 6.26604 0.000828 0.013981 0.017944
14.14504 8.45674 6.14984 -0.020127 0.038795 -0.033523
13.48813 9.15128 3.90944 -0.028967 -0.081343 -0.116453
10.23562 7.46466 6.61304 0.005510 0.007531 0.004928
12.36396 7.76249 7.80593 -0.006151 0.008608 -0.004387
9.35775 9.53348 8.33421 -0.032425 0.006848 -0.007860
10.78544 9.81162 9.15785 0.002913 0.008902 0.011107
14.76456 11.39162 4.76862 0.024514 -0.039329 -0.143365
14.22776 11.53897 6.32664 -0.163231 0.029986 0.040752
19.29532 12.80141 8.44803 0.005020 -0.001456 -0.006203
20.44189 12.39642 7.16593 0.046795 0.012265 -0.003042
18.53470 12.50648 4.66247 -0.025192 -0.035412 0.017749
16.53272 11.42107 8.46674 0.078395 0.040583 0.145467
15.90329 10.87279 6.91226 0.034233 -0.098096 0.013977
16.09524 12.61349 7.21128 0.029557 0.001105 0.037696
17.89794 16.52159 6.90970 0.003142 0.002119 0.001546
17.98237 15.62345 8.44533 0.001815 0.004638 -0.002009
16.95886 15.03028 7.12307 0.006927 0.002855 0.001755
19.46004 15.03629 4.45343 0.000042 -0.004815 -0.001737
20.78732 16.03163 7.58393 0.003070 0.024900 0.019665
19.49000 8.34123 5.12881 -0.011179 -0.003153 -0.006636
20.31949 8.03513 7.40270 -0.020903 0.011012 -0.024044
15.94418 5.77449 6.01719 0.007197 -0.001508 0.008367
16.95182 7.27108 4.33096 0.011856 -0.020403 0.037568
15.92804 8.31948 8.54531 -0.052908 0.027274 -0.000926
16.52811 5.94245 8.62609 -0.015963 -0.011795 -0.015887
18.29702 8.67979 9.97852 0.002571 -0.019572 -0.005360
18.91172 7.12437 9.95154 0.009384 0.001811 -0.006169
18.98514 5.38122 4.30120 0.006853 0.007020 -0.018380
18.53300 4.40469 5.58223 -0.008403 -0.006505 -0.010984
-----------------------------------------------------------------------------------
total drift: -0.024523 -0.009347 0.026214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4057764324 eV
energy without entropy= -383.4553117203 energy(sigma->0) = -383.42228820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.674 1.513 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.905
10 0.679 0.989 0.241 1.909
11 0.679 0.982 0.235 1.896
12 0.666 0.963 0.337 1.967
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.236 0.014 3.213
27 0.967 2.236 0.014 3.217
28 0.975 2.198 0.006 3.178
29 0.961 2.235 0.014 3.210
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.162 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 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 750.424
User time (sec): 658.980
System time (sec): 91.444
Elapsed time (sec): 750.219
Maximum memory used (kb): 1302672.
Average memory used (kb): N/A
Minor page faults: 384997
Major page faults: 0
Voluntary context switches: 13415