iterations/neb0_image05_iter22_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 02:47:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.73
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.530 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212924310 0.527281240 0.322481710
0.264871340 0.397096770 0.273673130
0.134682090 0.456028740 0.223765710
0.647484890 0.638680620 0.490131110
0.551447780 0.581142980 0.492777150
0.597357470 0.775661720 0.490046020
0.266847000 0.490285000 0.280699510
0.166226460 0.535731820 0.241507250
0.358269740 0.539504300 0.356750190
0.447147140 0.474774810 0.356912180
0.372624600 0.422337270 0.481266480
0.608145270 0.574883000 0.442591370
0.644940230 0.725248020 0.445269000
0.638133860 0.422092110 0.438666070
0.573240660 0.320683530 0.368272930
0.568066880 0.366573940 0.563237960
0.279440320 0.523322270 0.182857640
0.306785630 0.510597990 0.351652050
0.190693720 0.561634330 0.147219670
0.130871320 0.596835720 0.268481510
0.605276840 0.583098120 0.332955930
0.627548750 0.499970540 0.466536030
0.640598690 0.714437220 0.334831970
0.692573250 0.766588310 0.460936630
0.392891500 0.476491450 0.398457840
0.343515020 0.460180540 0.566646600
0.468257360 0.555057560 0.361757110
0.592796570 0.369881210 0.456718930
0.603359070 0.385363090 0.650001190
0.608193480 0.257933510 0.330843230
0.201304220 0.498666320 0.380956830
0.220767190 0.578121120 0.346643980
0.253932310 0.543494130 0.152113840
0.259716300 0.374096300 0.339504900
0.296591370 0.378063410 0.246918170
0.238094310 0.380014260 0.228966730
0.108168150 0.462256490 0.173715490
0.119141300 0.438311190 0.285955760
0.157079330 0.416220130 0.200143500
0.172190770 0.584715970 0.104007880
0.102486490 0.584490910 0.294549800
0.374677190 0.559468860 0.266905690
0.357172520 0.598341770 0.417830460
0.471497610 0.422909350 0.409920710
0.449547570 0.457292690 0.260252060
0.341194910 0.373218080 0.440908240
0.412143260 0.388133870 0.520413510
0.311903940 0.476677930 0.555617370
0.359534660 0.490610120 0.610593070
0.492149210 0.569410130 0.317437390
0.473932990 0.577025000 0.421908310
0.643181150 0.640074850 0.563171720
0.681507350 0.619878960 0.477704330
0.617766960 0.625264340 0.310853670
0.551258060 0.571223350 0.564875730
0.530138440 0.543389370 0.460889620
0.536539550 0.630701630 0.480890550
0.596591830 0.826085290 0.460633470
0.599404280 0.781188730 0.562987390
0.565287050 0.751519170 0.474853850
0.648654660 0.751805090 0.296862920
0.692902000 0.801612900 0.505589920
0.649641790 0.417064720 0.341911170
0.677295300 0.401773150 0.493462880
0.531467450 0.288725130 0.401156100
0.565061910 0.363531470 0.288783440
0.530868900 0.416006020 0.569665240
0.550910600 0.297127810 0.575006610
0.609858520 0.433880590 0.665165180
0.630302380 0.356281780 0.663345690
0.632844820 0.269069820 0.286657180
0.617758020 0.220162990 0.372133670
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)
0.21292431 0.52728124 0.32248171
0.26487134 0.39709677 0.27367313
0.13468209 0.45602874 0.22376571
0.64748489 0.63868062 0.49013111
0.55144778 0.58114298 0.49277715
0.59735747 0.77566172 0.49004602
0.26684700 0.49028500 0.28069951
0.16622646 0.53573182 0.24150725
0.35826974 0.53950430 0.35675019
0.44714714 0.47477481 0.35691218
0.37262460 0.42233727 0.48126648
0.60814527 0.57488300 0.44259137
0.64494023 0.72524802 0.44526900
0.63813386 0.42209211 0.43866607
0.57324066 0.32068353 0.36827293
0.56806688 0.36657394 0.56323796
0.27944032 0.52332227 0.18285764
0.30678563 0.51059799 0.35165205
0.19069372 0.56163433 0.14721967
0.13087132 0.59683572 0.26848151
0.60527684 0.58309812 0.33295593
0.62754875 0.49997054 0.46653603
0.64059869 0.71443722 0.33483197
0.69257325 0.76658831 0.46093663
0.39289150 0.47649145 0.39845784
0.34351502 0.46018054 0.56664660
0.46825736 0.55505756 0.36175711
0.59279657 0.36988121 0.45671893
0.60335907 0.38536309 0.65000119
0.60819348 0.25793351 0.33084323
0.20130422 0.49866632 0.38095683
0.22076719 0.57812112 0.34664398
0.25393231 0.54349413 0.15211384
0.25971630 0.37409630 0.33950490
0.29659137 0.37806341 0.24691817
0.23809431 0.38001426 0.22896673
0.10816815 0.46225649 0.17371549
0.11914130 0.43831119 0.28595576
0.15707933 0.41622013 0.20014350
0.17219077 0.58471597 0.10400788
0.10248649 0.58449091 0.29454980
0.37467719 0.55946886 0.26690569
0.35717252 0.59834177 0.41783046
0.47149761 0.42290935 0.40992071
0.44954757 0.45729269 0.26025206
0.34119491 0.37321808 0.44090824
0.41214326 0.38813387 0.52041351
0.31190394 0.47667793 0.55561737
0.35953466 0.49061012 0.61059307
0.49214921 0.56941013 0.31743739
0.47393299 0.57702500 0.42190831
0.64318115 0.64007485 0.56317172
0.68150735 0.61987896 0.47770433
0.61776696 0.62526434 0.31085367
0.55125806 0.57122335 0.56487573
0.53013844 0.54338937 0.46088962
0.53653955 0.63070163 0.48089055
0.59659183 0.82608529 0.46063347
0.59940428 0.78118873 0.56298739
0.56528705 0.75151917 0.47485385
0.64865466 0.75180509 0.29686292
0.69290200 0.80161290 0.50558992
0.64964179 0.41706472 0.34191117
0.67729530 0.40177315 0.49346288
0.53146745 0.28872513 0.40115610
0.56506191 0.36353147 0.28878344
0.53086890 0.41600602 0.56966524
0.55091060 0.29712781 0.57500661
0.60985852 0.43388059 0.66516518
0.63030238 0.35628178 0.66334569
0.63284482 0.26906982 0.28665718
0.61775802 0.22016299 0.37213367
position of ions in cartesian coordinates (Angst):
6.38772930 10.54562480 4.83722565
7.94614020 7.94193540 4.10509695
4.04046270 9.12057480 3.35648565
19.42454670 12.77361240 7.35196665
16.54343340 11.62285960 7.39165725
17.92072410 15.51323440 7.35069030
8.00541000 9.80570000 4.21049265
4.98679380 10.71463640 3.62260875
10.74809220 10.79008600 5.35125285
13.41441420 9.49549620 5.35368270
11.17873800 8.44674540 7.21899720
18.24435810 11.49766000 6.63887055
19.34820690 14.50496040 6.67903500
19.14401580 8.44184220 6.57999105
17.19721980 6.41367060 5.52409395
17.04200640 7.33147880 8.44856940
8.38320960 10.46644540 2.74286460
9.20356890 10.21195980 5.27478075
5.72081160 11.23268660 2.20829505
3.92613960 11.93671440 4.02722265
18.15830520 11.66196240 4.99433895
18.82646250 9.99941080 6.99804045
19.21796070 14.28874440 5.02247955
20.77719750 15.33176620 6.91404945
11.78674500 9.52982900 5.97686760
10.30545060 9.20361080 8.49969900
14.04772080 11.10115120 5.42635665
17.78389710 7.39762420 6.85078395
18.10077210 7.70726180 9.75001785
18.24580440 5.15867020 4.96264845
6.03912660 9.97332640 5.71435245
6.62301570 11.56242240 5.19965970
7.61796930 10.86988260 2.28170760
7.79148900 7.48192600 5.09257350
8.89774110 7.56126820 3.70377255
7.14282930 7.60028520 3.43450095
3.24504450 9.24512980 2.60573235
3.57423900 8.76622380 4.28933640
4.71237990 8.32440260 3.00215250
5.16572310 11.69431940 1.56011820
3.07459470 11.68981820 4.41824700
11.24031570 11.18937720 4.00358535
10.71517560 11.96683540 6.26745690
14.14492830 8.45818700 6.14881065
13.48642710 9.14585380 3.90378090
10.23584730 7.46436160 6.61362360
12.36429780 7.76267740 7.80620265
9.35711820 9.53355860 8.33426055
10.78603980 9.81220240 9.15889605
14.76447630 11.38820260 4.76156085
14.21798970 11.54050000 6.32862465
19.29543450 12.80149700 8.44757580
20.44522050 12.39757920 7.16556495
18.53300880 12.50528680 4.66280505
16.53774180 11.42446700 8.47313595
15.90415320 10.86778740 6.91334430
16.09618650 12.61403260 7.21335825
17.89775490 16.52170580 6.90950205
17.98212840 15.62377460 8.44481085
16.95861150 15.03038340 7.12280775
19.45963980 15.03610180 4.45294380
20.78706000 16.03225800 7.58384880
19.48925370 8.34129440 5.12866755
20.31885900 8.03546300 7.40194320
15.94402350 5.77450260 6.01734150
16.95185730 7.27062940 4.33175160
15.92606700 8.32012040 8.54497860
16.52731800 5.94255620 8.62509915
18.29575560 8.67761180 9.97747770
18.90907140 7.12563560 9.95018535
18.98534460 5.38139640 4.29985770
18.53274060 4.40325980 5.58200505
--------------------------------------------------------------------------------------------------------
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 2385
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) : 0.1450341E+04 (-0.4421102E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20141.90506431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08031247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01217062
eigenvalues EBANDS = -1102.55853394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.34133467 eV
energy without entropy = 1450.32916405 energy(sigma->0) = 1450.33727780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217781E+04 (-0.1142843E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20141.90506431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08031247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06056775
eigenvalues EBANDS = -2320.38750510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.56076063 eV
energy without entropy = 232.50019288 energy(sigma->0) = 232.54057138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974269E+03 (-0.5941458E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20141.90506431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08031247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02068020
eigenvalues EBANDS = -2917.77447510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.86609692 eV
energy without entropy = -364.88677712 energy(sigma->0) = -364.87299032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6843128E+02 (-0.6818668E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20141.90506431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08031247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03908234
eigenvalues EBANDS = -2986.22415459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29737426 eV
energy without entropy = -433.33645660 energy(sigma->0) = -433.31040171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498411E+01 (-0.1495905E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2875821 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20141.90506431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08031247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942278
eigenvalues EBANDS = -2987.72290602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79578525 eV
energy without entropy = -434.83520803 energy(sigma->0) = -434.80892618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584705E+02 (-0.1480593E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3911055 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20570.27634267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35042351
PAW double counting = 10128.51685427 -9983.02828496
entropy T*S EENTRO = 0.04764275
eigenvalues EBANDS = -2533.66323402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94873790 eV
energy without entropy = -388.99638065 energy(sigma->0) = -388.96461882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3433920E+01 (-0.1340008E+01)
number of electron 184.0000091 magnetization
augmentation part 6.1004075 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20712.92938934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52152564
PAW double counting = 15030.49779006 -14885.73009365
entropy T*S EENTRO = 0.03004146
eigenvalues EBANDS = -2395.00889542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51481803 eV
energy without entropy = -385.54485949 energy(sigma->0) = -385.52483185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1458229E+01 (-0.2292924E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1963442 magnetization
Broyden mixing:
rms(total) = 0.43443E+00 rms(broyden)= 0.43436E+00
rms(prec ) = 0.45366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2621 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20786.66792887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49531247
PAW double counting = 17253.51564106 -17108.96072793
entropy T*S EENTRO = 0.03603940
eigenvalues EBANDS = -2323.57912824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05658889 eV
energy without entropy = -384.09262828 energy(sigma->0) = -384.06860202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5408023E+00 (-0.1532695E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1690272 magnetization
Broyden mixing:
rms(total) = 0.12709E+00 rms(broyden)= 0.12696E+00
rms(prec ) = 0.14572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.2914 1.1109 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20868.91959297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63746727
PAW double counting = 18931.13024967 -18786.88284036
entropy T*S EENTRO = 0.01920999
eigenvalues EBANDS = -2244.60448343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51578660 eV
energy without entropy = -383.53499660 energy(sigma->0) = -383.52218994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8042239E-01 (-0.1713130E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1597544 magnetization
Broyden mixing:
rms(total) = 0.91321E-01 rms(broyden)= 0.91251E-01
rms(prec ) = 0.10798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.2958 1.1671 0.9839 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20887.10165088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11882565
PAW double counting = 19007.73449756 -18863.45928146
entropy T*S EENTRO = 0.03871653
eigenvalues EBANDS = -2226.87067486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43536422 eV
energy without entropy = -383.47408075 energy(sigma->0) = -383.44826973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3064497E-01 (-0.9089379E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1574109 magnetization
Broyden mixing:
rms(total) = 0.68382E-01 rms(broyden)= 0.68251E-01
rms(prec ) = 0.83881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.1452 1.7015 1.0611 1.0611 0.7410 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20900.08951237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36983028
PAW double counting = 19026.12623541 -18881.80979501
entropy T*S EENTRO = 0.04576922
eigenvalues EBANDS = -2214.15145001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40471925 eV
energy without entropy = -383.45048847 energy(sigma->0) = -383.41997566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1903554E-01 (-0.2827115E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1554891 magnetization
Broyden mixing:
rms(total) = 0.68895E-01 rms(broyden)= 0.68685E-01
rms(prec ) = 0.82873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.1580 1.7817 1.0310 1.0310 0.9285 0.9285 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20915.51720243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61945548
PAW double counting = 19005.51567062 -18861.14755827
entropy T*S EENTRO = 0.04952587
eigenvalues EBANDS = -2199.00977820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38568371 eV
energy without entropy = -383.43520958 energy(sigma->0) = -383.40219233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1086057E-01 (-0.1853379E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1521134 magnetization
Broyden mixing:
rms(total) = 0.53374E-01 rms(broyden)= 0.53163E-01
rms(prec ) = 0.65974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.3429 2.3429 1.1356 1.1356 0.9541 0.7193 0.7193 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20923.87061984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77766949
PAW double counting = 19011.21741952 -18866.83624193
entropy T*S EENTRO = 0.04959795
eigenvalues EBANDS = -2190.81685155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37482313 eV
energy without entropy = -383.42442108 energy(sigma->0) = -383.39135578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6272364E-02 (-0.4268368E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1532630 magnetization
Broyden mixing:
rms(total) = 0.69190E-01 rms(broyden)= 0.68922E-01
rms(prec ) = 0.78457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.6108 2.6108 1.0997 1.0997 0.9411 0.9061 0.9061 0.3826 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20940.51087487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02511065
PAW double counting = 18995.68063709 -18851.25891398
entropy T*S EENTRO = 0.05436020
eigenvalues EBANDS = -2174.46307309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36855077 eV
energy without entropy = -383.42291097 energy(sigma->0) = -383.38667083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5605231E-02 (-0.1836663E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1508452 magnetization
Broyden mixing:
rms(total) = 0.23633E-01 rms(broyden)= 0.23377E-01
rms(prec ) = 0.31044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
3.1825 2.5596 1.1117 1.1117 0.9089 0.9089 0.9450 0.9450 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20950.79749892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16668743
PAW double counting = 18979.91799855 -18835.47940786
entropy T*S EENTRO = 0.05106681
eigenvalues EBANDS = -2164.32599478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36294554 eV
energy without entropy = -383.41401235 energy(sigma->0) = -383.37996781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6117938E-02 (-0.7365735E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1492022 magnetization
Broyden mixing:
rms(total) = 0.17055E-01 rms(broyden)= 0.17004E-01
rms(prec ) = 0.22000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
3.0971 2.5738 1.0433 1.0433 1.0753 1.0753 0.9109 0.7324 0.7324 0.3219
0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20960.65323022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27053934
PAW double counting = 18959.25909102 -18814.80911097
entropy T*S EENTRO = 0.04950987
eigenvalues EBANDS = -2154.59006575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36906347 eV
energy without entropy = -383.41857335 energy(sigma->0) = -383.38556676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3945717E-02 (-0.4640753E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1497080 magnetization
Broyden mixing:
rms(total) = 0.12011E-01 rms(broyden)= 0.11984E-01
rms(prec ) = 0.17555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
3.8155 2.4785 1.7329 1.2531 1.0308 1.0308 0.9134 0.9134 0.5899 0.5899
0.3215 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20962.21868064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27624384
PAW double counting = 18959.58366848 -18815.13435663
entropy T*S EENTRO = 0.05081931
eigenvalues EBANDS = -2153.03490678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37300919 eV
energy without entropy = -383.42382850 energy(sigma->0) = -383.38994896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1200768E-01 (-0.5357120E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1486446 magnetization
Broyden mixing:
rms(total) = 0.13608E-01 rms(broyden)= 0.13569E-01
rms(prec ) = 0.16351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
4.0612 2.4735 1.8440 1.1206 1.1206 0.9865 0.9865 0.8263 0.8263 0.6005
0.6005 0.3201 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20971.83189755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34651437
PAW double counting = 18948.48155357 -18804.02844095
entropy T*S EENTRO = 0.05021974
eigenvalues EBANDS = -2143.50716928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38501687 eV
energy without entropy = -383.43523661 energy(sigma->0) = -383.40175678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4420787E-02 (-0.1397175E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1489608 magnetization
Broyden mixing:
rms(total) = 0.68744E-02 rms(broyden)= 0.68518E-02
rms(prec ) = 0.91556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
4.8184 2.5092 1.7539 1.7539 1.1699 1.1699 0.8992 0.8992 1.0327 0.6858
0.5892 0.5892 0.3209 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20974.24965286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35784805
PAW double counting = 18946.34589670 -18801.89169939
entropy T*S EENTRO = 0.05010623
eigenvalues EBANDS = -2141.10613962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38943766 eV
energy without entropy = -383.43954389 energy(sigma->0) = -383.40613973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1071260E-01 (-0.1148235E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1487797 magnetization
Broyden mixing:
rms(total) = 0.72679E-02 rms(broyden)= 0.72488E-02
rms(prec ) = 0.84301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
6.0752 2.8091 2.4035 1.4154 1.1926 1.1926 0.9037 0.9037 0.8754 0.8500
0.8500 0.5813 0.5813 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20978.73683781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36643261
PAW double counting = 18946.19775870 -18801.74140416
entropy T*S EENTRO = 0.05037045
eigenvalues EBANDS = -2136.64067329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40015026 eV
energy without entropy = -383.45052072 energy(sigma->0) = -383.41694041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5318188E-02 (-0.5843182E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1483032 magnetization
Broyden mixing:
rms(total) = 0.37381E-02 rms(broyden)= 0.37116E-02
rms(prec ) = 0.43821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
6.3091 2.9114 2.4116 1.4759 1.2390 1.2390 0.8605 0.8605 0.9064 0.9064
0.8118 0.8118 0.5831 0.5831 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20980.76625755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37042329
PAW double counting = 18947.17842598 -18802.72253250
entropy T*S EENTRO = 0.05039498
eigenvalues EBANDS = -2134.62012588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40546845 eV
energy without entropy = -383.45586343 energy(sigma->0) = -383.42226678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3263634E-02 (-0.1989402E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1485207 magnetization
Broyden mixing:
rms(total) = 0.22662E-02 rms(broyden)= 0.22645E-02
rms(prec ) = 0.28179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
6.6586 3.3263 2.4367 1.6447 1.3091 1.3091 1.0867 1.0867 0.9505 0.9505
0.8089 0.8089 0.7340 0.5952 0.5952 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20981.13733845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36431605
PAW double counting = 18949.06869339 -18804.61233150
entropy T*S EENTRO = 0.05032005
eigenvalues EBANDS = -2134.24659485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40873208 eV
energy without entropy = -383.45905213 energy(sigma->0) = -383.42550543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3807597E-02 (-0.2268319E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1485390 magnetization
Broyden mixing:
rms(total) = 0.16087E-02 rms(broyden)= 0.16058E-02
rms(prec ) = 0.19143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
7.1812 3.5004 2.2789 2.1103 1.4639 1.4639 1.1019 1.1019 0.8536 0.8536
0.8627 0.8627 0.7272 0.7272 0.6084 0.6084 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20981.65549182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35930682
PAW double counting = 18952.60940888 -18808.15310685
entropy T*S EENTRO = 0.05038061
eigenvalues EBANDS = -2133.72724055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41253968 eV
energy without entropy = -383.46292029 energy(sigma->0) = -383.42933322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1566113E-02 (-0.6709685E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1485347 magnetization
Broyden mixing:
rms(total) = 0.17954E-02 rms(broyden)= 0.17931E-02
rms(prec ) = 0.20353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
7.6579 3.8182 2.4511 2.4511 1.4112 1.4112 1.0620 1.0620 1.0083 1.0083
0.8494 0.8494 0.8535 0.8260 0.8260 0.5974 0.5974 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20981.84796612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35647096
PAW double counting = 18952.56160697 -18808.10469040
entropy T*S EENTRO = 0.05040812
eigenvalues EBANDS = -2133.53413855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41410579 eV
energy without entropy = -383.46451392 energy(sigma->0) = -383.43090850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1033211E-02 (-0.6454447E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1483943 magnetization
Broyden mixing:
rms(total) = 0.93312E-03 rms(broyden)= 0.92692E-03
rms(prec ) = 0.10863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
7.7561 4.1777 2.4391 2.4391 1.1096 1.1096 1.3274 1.1781 1.1781 1.0348
1.0348 0.9441 0.8455 0.8455 0.8009 0.8009 0.5954 0.5954 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20981.95682946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35484670
PAW double counting = 18952.28718205 -18807.83021724
entropy T*S EENTRO = 0.05031722
eigenvalues EBANDS = -2133.42464151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41513901 eV
energy without entropy = -383.46545623 energy(sigma->0) = -383.43191141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3782634E-03 (-0.1329642E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1483920 magnetization
Broyden mixing:
rms(total) = 0.75402E-03 rms(broyden)= 0.75154E-03
rms(prec ) = 0.88653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
8.0096 4.4783 2.5589 2.5589 1.3408 1.3408 1.1212 1.1212 1.2742 1.0943
1.0943 0.9229 0.9229 0.8491 0.8491 0.3208 0.3208 0.7255 0.7255 0.5962
0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20981.98882720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35433226
PAW double counting = 18952.54174743 -18808.08502977
entropy T*S EENTRO = 0.05035549
eigenvalues EBANDS = -2133.39229871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41551727 eV
energy without entropy = -383.46587276 energy(sigma->0) = -383.43230243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3807362E-03 (-0.1295294E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1483888 magnetization
Broyden mixing:
rms(total) = 0.59442E-03 rms(broyden)= 0.59428E-03
rms(prec ) = 0.69015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
8.2333 5.1188 2.6043 2.6043 1.6236 1.6236 1.3331 1.0799 1.0799 1.1235
1.1235 0.9854 0.9854 0.8456 0.8456 0.8160 0.7717 0.7717 0.5956 0.5956
0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.02826074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35408479
PAW double counting = 18952.23948683 -18807.78278185
entropy T*S EENTRO = 0.05035831
eigenvalues EBANDS = -2133.35298857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41589800 eV
energy without entropy = -383.46625631 energy(sigma->0) = -383.43268411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2545748E-03 (-0.9034365E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1483963 magnetization
Broyden mixing:
rms(total) = 0.18954E-03 rms(broyden)= 0.18636E-03
rms(prec ) = 0.24967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
8.4196 5.4033 2.8716 2.4715 2.3049 1.4381 1.4381 1.0970 1.0970 1.1621
1.1621 0.9630 0.9630 1.0169 0.8474 0.8474 0.8031 0.7500 0.7500 0.5955
0.5955 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.04627563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35391752
PAW double counting = 18952.24272993 -18807.78614014
entropy T*S EENTRO = 0.05035734
eigenvalues EBANDS = -2133.33494484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41615258 eV
energy without entropy = -383.46650992 energy(sigma->0) = -383.43293836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1081452E-03 (-0.3699012E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1483797 magnetization
Broyden mixing:
rms(total) = 0.37565E-03 rms(broyden)= 0.37454E-03
rms(prec ) = 0.42112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
8.5590 5.7030 3.3178 2.5906 2.2069 1.6313 1.6313 1.0720 1.0720 1.2354
1.0293 1.0293 0.8555 0.8555 1.0004 1.0004 0.9703 0.9703 0.7605 0.7605
0.3208 0.3208 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.06033921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35400612
PAW double counting = 18952.12230447 -18807.66581005
entropy T*S EENTRO = 0.05033916
eigenvalues EBANDS = -2133.32096444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41626072 eV
energy without entropy = -383.46659988 energy(sigma->0) = -383.43304044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6647305E-04 (-0.2091549E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1483748 magnetization
Broyden mixing:
rms(total) = 0.19374E-03 rms(broyden)= 0.19352E-03
rms(prec ) = 0.21996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
8.6048 6.0349 3.4303 2.5490 2.1554 2.1554 1.4539 1.4539 1.0652 1.0652
1.1228 1.1228 0.9814 0.9814 0.8489 0.8489 0.3208 0.3208 0.9719 0.8729
0.8729 0.7626 0.7626 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.07097793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35395773
PAW double counting = 18952.05227250 -18807.59578202
entropy T*S EENTRO = 0.05034239
eigenvalues EBANDS = -2133.31034310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41632720 eV
energy without entropy = -383.46666959 energy(sigma->0) = -383.43310800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2072669E-04 (-0.9943608E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1483759 magnetization
Broyden mixing:
rms(total) = 0.83635E-04 rms(broyden)= 0.82797E-04
rms(prec ) = 0.96400E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.6704 6.2806 3.8321 2.5404 2.2432 2.2432 1.4440 1.4440 1.0980 1.0980
1.2157 1.0350 1.0350 1.0898 1.0898 1.0252 1.0252 0.8506 0.8506 0.3208
0.3208 0.8633 0.7604 0.7604 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.07467893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35387824
PAW double counting = 18952.09848306 -18807.64198428
entropy T*S EENTRO = 0.05035072
eigenvalues EBANDS = -2133.30659996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41634792 eV
energy without entropy = -383.46669864 energy(sigma->0) = -383.43313150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1908497E-04 (-0.7493467E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1483873 magnetization
Broyden mixing:
rms(total) = 0.48106E-04 rms(broyden)= 0.47990E-04
rms(prec ) = 0.56872E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
8.8094 6.6124 4.3220 2.6826 2.4688 1.9695 1.9695 1.4207 1.4207 1.0822
1.0822 1.1574 1.1574 1.0116 1.0116 0.8496 0.8496 0.9704 0.9704 0.9043
0.9043 0.7609 0.7609 0.3208 0.3208 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.08106674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35386292
PAW double counting = 18952.05455564 -18807.59803316
entropy T*S EENTRO = 0.05034888
eigenvalues EBANDS = -2133.30023778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41636701 eV
energy without entropy = -383.46671589 energy(sigma->0) = -383.43314997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9215513E-05 (-0.4188266E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1483873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.86249763
-Hartree energ DENC = -20982.08570326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35388723
PAW double counting = 18952.03268059 -18807.57615169
entropy T*S EENTRO = 0.05034970
eigenvalues EBANDS = -2133.29564203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41637622 eV
energy without entropy = -383.46672593 energy(sigma->0) = -383.43315946
--------------------------------------------------------------------------------------------------------
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 -57.5773 2 -57.4151 3 -57.9613 4 -57.6551 5 -57.5558
6 -58.0339 7 -93.0574 8 -93.5147 9 -93.0390 10 -92.7822
11 -92.7582 12 -93.1856 13 -93.5883 14 -93.1331 15 -92.8065
16 -92.7825 17 -79.3607 18 -79.7029 19 -80.4233 20 -80.2375
21 -79.5535 22 -79.8237 23 -80.5158 24 -80.3017 25 -71.9684
26 -72.2079 27 -72.2324 28 -71.9265 29 -72.1438 30 -72.3149
31 -41.6930 32 -41.5990 33 -43.4055 34 -41.2118 35 -41.1681
36 -41.2712 37 -41.7586 38 -41.7945 39 -41.7291 40 -44.7461
41 -44.6821 42 -39.7392 43 -39.7223 44 -39.7275 45 -39.7495
46 -39.7117 47 -39.7924 48 -42.9031 49 -42.9216 50 -42.8901
51 -42.9660 52 -41.7845 53 -41.7002 54 -43.5811 55 -41.4054
56 -41.3769 57 -41.5152 58 -41.8286 59 -41.8572 60 -41.8065
61 -44.8372 62 -44.7421 63 -39.9171 64 -39.8451 65 -39.8297
66 -39.8219 67 -39.7240 68 -39.7879 69 -42.9176 70 -42.9222
71 -43.0190 72 -43.0344
E-fermi : -5.1719 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0759 2.00000
2 -24.9984 2.00000
3 -24.5242 2.00000
4 -24.4421 2.00000
5 -24.1887 2.00000
6 -24.0556 2.00000
7 -23.6770 2.00000
8 -23.5231 2.00000
9 -20.5269 2.00000
10 -20.5048 2.00000
11 -20.3265 2.00000
12 -20.3218 2.00000
13 -19.5394 2.00000
14 -19.5344 2.00000
15 -17.3166 2.00000
16 -17.2219 2.00000
17 -16.8363 2.00000
18 -16.6928 2.00000
19 -16.4323 2.00000
20 -16.2675 2.00000
21 -13.7277 2.00000
22 -13.5867 2.00000
23 -13.3823 2.00000
24 -13.2219 2.00000
25 -12.8048 2.00000
26 -12.7527 2.00000
27 -12.5748 2.00000
28 -12.5041 2.00000
29 -12.2753 2.00000
30 -12.1285 2.00000
31 -11.7184 2.00000
32 -11.6163 2.00000
33 -11.4290 2.00000
34 -11.3403 2.00000
35 -11.3140 2.00000
36 -11.2913 2.00000
37 -10.5690 2.00000
38 -10.5127 2.00000
39 -10.2612 2.00000
40 -10.1695 2.00000
41 -10.0315 2.00000
42 -9.9176 2.00000
43 -9.8678 2.00000
44 -9.7783 2.00000
45 -9.6634 2.00000
46 -9.6496 2.00000
47 -9.5508 2.00000
48 -9.5293 2.00000
49 -9.4413 2.00000
50 -9.3914 2.00000
51 -9.2998 2.00000
52 -9.2175 2.00000
53 -9.1611 2.00000
54 -9.0917 2.00000
55 -9.0700 2.00000
56 -8.9266 2.00000
57 -8.8241 2.00000
58 -8.7021 2.00000
59 -8.6398 2.00000
60 -8.6322 2.00000
61 -8.4786 2.00000
62 -8.4431 2.00000
63 -8.2193 2.00000
64 -8.1726 2.00000
65 -8.1170 2.00000
66 -8.0622 2.00000
67 -7.9193 2.00000
68 -7.9156 2.00000
69 -7.8715 2.00000
70 -7.7815 2.00000
71 -7.5307 2.00000
72 -7.4626 2.00000
73 -7.4447 2.00000
74 -7.3448 2.00000
75 -7.2026 2.00000
76 -7.1157 2.00000
77 -7.0589 2.00000
78 -7.0294 2.00000
79 -6.8885 2.00000
80 -6.8442 2.00000
81 -6.7907 2.00000
82 -6.7208 2.00000
83 -6.7187 2.00000
84 -6.5551 2.00000
85 -6.1084 2.00000
86 -6.0523 2.00000
87 -5.9391 2.00000
88 -5.8813 2.00001
89 -5.3826 2.05967
90 -5.3802 2.05782
91 -5.3335 1.98419
92 -5.3060 1.89831
93 -0.8347 -0.00000
94 -0.7582 -0.00000
95 -0.3745 -0.00000
96 -0.3006 -0.00000
97 -0.1925 -0.00000
98 -0.1086 -0.00000
99 -0.0427 -0.00000
100 -0.0015 -0.00000
101 0.1545 0.00000
102 0.2552 0.00000
103 0.2856 0.00000
104 0.3456 0.00000
105 0.3884 0.00000
106 0.4098 0.00000
107 0.5238 0.00000
108 0.5434 0.00000
109 0.5686 0.00000
110 0.6210 0.00000
111 0.6578 0.00000
112 0.6749 0.00000
113 0.6822 0.00000
114 0.7087 0.00000
115 0.7540 0.00000
116 0.7876 0.00000
117 0.8093 0.00000
118 0.8237 0.00000
119 0.8448 0.00000
120 0.8633 0.00000
121 0.9138 0.00000
122 0.9219 0.00000
123 0.9449 0.00000
124 1.0575 0.00000
125 1.0753 0.00000
126 1.0858 0.00000
127 1.0966 0.00000
128 1.1218 0.00000
129 1.1679 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -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 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4964.95596 4138.49602 5521.39772 665.11538 -458.65778 1332.31032
Hartree 6934.73397 6273.63016 7773.72259 565.76672 -387.03347 1280.89201
E(xc) -723.90638 -724.25507 -724.03565 0.26820 -0.29860 -0.04205
Local -13890.68386-12401.33145-15262.98931 -1223.43940 824.05617 -2615.19307
n-local -65.34508 -62.77073 -64.54742 -0.13895 -0.26424 -1.37314
augment 10.93572 10.19197 10.06935 -0.35482 1.45658 -0.04559
Kinetic 2746.70330 2742.51498 2722.85383 -6.78393 20.80878 4.22509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8436244 -10.7613638 -10.7661409 0.4332003 0.0674387 0.7735758
in kB -1.7523591 -1.9157348 -1.9165852 0.0771182 0.0120054 0.1377117
external PRESSURE = -1.8615597 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 0.628E-04 -.244E-04 0.209E-04
0.583E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.277E+02 -.312E+00 -.303E+01 -.269E+00 0.974E-04 0.245E-04 0.807E-05
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.246E+00 0.590E-04 0.256E-04 0.173E-04
-.132E+03 -.311E+02 -.105E+03 0.130E+03 0.313E+02 0.102E+03 0.266E+01 -.227E+00 0.256E+01 -.749E-04 0.396E-04 -.234E-04
0.653E+02 -.645E+02 -.993E+02 -.624E+02 0.638E+02 0.981E+02 -.281E+01 0.628E+00 0.124E+01 -.226E-03 0.662E-04 -.107E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.166E+01 0.124E+01 -.674E-04 -.114E-03 0.528E-04
0.851E+02 0.549E+02 -.965E+00 -.873E+02 -.567E+02 -.609E+00 0.216E+01 0.180E+01 0.157E+01 0.101E-05 -.448E-04 -.164E-03
0.117E+03 0.231E+02 -.217E+02 -.118E+03 -.260E+02 0.233E+02 0.155E+00 0.287E+01 -.164E+01 0.351E-04 0.523E-05 0.351E-04
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-.431E+02 -.904E+02 -.560E+02 0.410E+02 0.899E+02 0.586E+02 0.204E+01 0.435E+00 -.262E+01 -.415E-04 -.588E-04 -.348E-04
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0.508E+02 0.103E+03 0.895E+02 -.526E+02 -.104E+03 -.911E+02 0.182E+01 0.322E+00 0.159E+01 -.477E-03 0.172E-03 -.149E-03
0.717E+02 0.113E+03 -.102E+03 -.731E+02 -.113E+03 0.104E+03 0.137E+01 0.201E+00 -.203E+01 -.206E-03 0.490E-04 0.343E-03
-.841E+02 -.649E+02 0.262E+03 0.120E+03 0.622E+02 -.272E+03 -.360E+02 0.272E+01 0.104E+02 0.178E-03 -.659E-04 0.719E-04
0.784E+02 -.559E+02 -.104E+03 -.853E+02 0.531E+02 0.121E+03 0.690E+01 0.286E+01 -.177E+02 0.354E-03 -.324E-04 -.216E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.169E+01 0.104E-03 -.950E-04 0.301E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.881E-04 -.253E-04 0.959E-04
-.375E+02 0.195E+02 0.295E+03 0.220E+02 -.482E+02 -.314E+03 0.155E+02 0.287E+02 0.184E+02 -.190E-03 0.462E-04 -.127E-03
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-.311E+03 -.172E+03 -.277E+02 0.337E+03 0.158E+03 0.432E+01 -.264E+02 0.139E+02 0.233E+02 -.213E-04 -.153E-03 -.398E-04
-.118E+01 0.507E+02 -.720E+01 0.102E+01 -.522E+02 0.769E+01 0.191E+00 0.156E+01 -.522E+00 0.264E-03 0.216E-03 -.391E-04
0.993E+02 0.414E+02 -.204E+03 -.982E+02 -.567E+02 0.207E+03 -.111E+01 0.152E+02 -.316E+01 0.994E-04 0.143E-03 -.188E-03
0.238E+02 -.122E+03 0.752E+02 -.381E+02 0.123E+03 -.805E+02 0.142E+02 -.728E+00 0.523E+01 -.512E-03 0.464E-04 -.145E-03
-.438E+02 0.131E+03 -.797E-01 0.427E+02 -.132E+03 0.561E+00 0.107E+01 0.685E+00 -.449E+00 -.157E-03 0.247E-03 0.667E-04
-.707E+02 0.799E+02 -.212E+03 0.574E+02 -.852E+02 0.218E+03 0.132E+02 0.526E+01 -.580E+01 0.211E-04 0.102E-03 0.161E-03
-.743E+02 0.184E+03 0.101E+03 0.604E+02 -.186E+03 -.107E+03 0.139E+02 0.125E+01 0.600E+01 0.700E-04 0.666E-04 0.464E-04
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.925E-05 0.382E-05 0.942E-05
0.940E+01 -.738E+02 -.427E+02 -.827E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.896E-05 -.129E-04 0.986E-05
0.456E+02 -.464E+02 0.775E+02 -.518E+02 0.498E+02 -.814E+02 0.614E+01 -.336E+01 0.394E+01 0.808E-04 -.423E-04 0.398E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.288E-04 0.111E-04 -.177E-04
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.197E+01 0.332E-05 0.114E-04 0.182E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.382E-04 0.698E-05 0.141E-04
0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.109E-04 0.341E-05 -.870E-06
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.960E-05 0.902E-05 0.125E-04
0.313E+01 0.677E+02 0.277E+02 0.121E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.130E-04 0.881E-05 0.118E-05
0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 0.182E-04 -.178E-04 0.256E-05
0.113E+03 0.279E+00 -.450E+02 -.121E+03 -.215E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.351E-04 0.281E-05 0.902E-05
-.114E+02 -.344E+02 0.490E+02 0.124E+02 0.353E+02 -.518E+02 -.103E+01 -.867E+00 0.286E+01 0.563E-04 -.176E-04 0.541E-04
0.899E+01 -.628E+02 -.272E+02 -.905E+01 0.653E+02 0.291E+02 0.580E-01 -.245E+01 -.189E+01 0.591E-04 -.380E-04 -.128E-04
-.108E+02 0.411E+02 -.874E+01 0.123E+02 -.432E+02 0.103E+02 -.149E+01 0.211E+01 -.161E+01 -.883E-04 0.824E-04 -.398E-04
-.542E+01 0.231E+02 0.574E+02 0.554E+01 -.239E+02 -.604E+02 -.142E+00 0.724E+00 0.299E+01 -.218E-04 0.664E-04 0.739E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.622E+02 0.473E+00 0.195E+01 0.205E+01 0.125E+01 0.324E-04 0.302E-04 -.161E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.456E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.174E-04 0.472E-04 -.573E-04
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.674E+01 -.224E+01 0.113E+01 0.212E-05 0.211E-04 -.190E-04
-.181E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.837E+02 -.338E+01 -.421E+01 -.473E+01 0.202E-04 0.329E-04 -.188E-04
-.397E+02 -.377E+02 0.698E+02 0.446E+02 0.397E+02 -.746E+02 -.499E+01 -.208E+01 0.474E+01 -.179E-03 -.488E-04 0.108E-03
0.463E+01 -.545E+02 -.593E+02 -.362E+01 0.577E+02 0.656E+02 -.114E+01 -.318E+01 -.636E+01 -.812E-04 -.852E-04 -.176E-03
-.212E+02 -.107E+02 -.860E+02 0.206E+02 0.108E+02 0.912E+02 0.577E+00 -.897E-01 -.523E+01 -.191E-04 0.154E-04 0.206E-05
-.946E+02 0.160E+02 -.777E+01 0.996E+02 -.178E+02 0.693E+01 -.490E+01 0.183E+01 0.847E+00 -.168E-04 0.141E-04 -.783E-05
-.376E+02 -.629E+02 0.753E+02 0.406E+02 0.698E+02 -.782E+02 -.302E+01 -.685E+01 0.292E+01 -.515E-04 -.637E-04 0.992E-05
0.128E+02 -.506E+01 -.829E+02 -.128E+02 0.410E+01 0.882E+02 0.843E-01 0.101E+01 -.529E+01 -.433E-04 0.334E-04 -.359E-04
0.356E+02 0.250E+02 0.229E+01 -.387E+02 -.288E+02 -.460E+01 0.316E+01 0.378E+01 0.237E+01 -.766E-04 0.552E-04 -.381E-04
0.386E+02 -.675E+02 -.110E+02 -.408E+02 0.723E+02 0.101E+02 0.217E+01 -.477E+01 0.841E+00 -.361E-04 -.417E-04 -.144E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.144E-04 -.480E-04 0.171E-04
0.376E+01 -.359E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.228E+00 -.559E+00 -.532E+01 -.165E-04 -.233E-04 0.138E-04
0.616E+02 -.156E+02 -.403E+00 -.663E+02 0.133E+02 -.703E+00 0.474E+01 0.232E+01 0.111E+01 -.685E-05 -.219E-04 0.101E-04
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.178E-04 -.524E-04 -.230E-05
-.376E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.768E+02 -.333E+00 -.604E+01 -.568E+01 -.950E-05 -.458E-04 -.690E-05
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.722E+00 0.158E+00 0.298E+01 0.453E-04 0.540E-04 -.384E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.606E-04 0.125E-04 0.792E-05
0.365E+02 0.452E+02 0.264E+00 -.392E+02 -.465E+02 0.720E+00 0.263E+01 0.134E+01 -.985E+00 -.120E-03 0.747E-05 0.498E-05
0.599E+01 0.216E+01 0.532E+02 -.654E+01 -.357E+00 -.557E+02 0.541E+00 -.179E+01 0.249E+01 -.741E-04 0.757E-04 -.470E-04
0.351E+02 -.177E+01 -.293E+02 -.374E+02 0.376E+01 0.295E+02 0.231E+01 -.201E+01 -.199E+00 -.697E-04 0.445E-04 0.943E-05
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.393E+00 -.422E-04 -.142E-04 0.247E-04
-.292E+02 -.578E+02 -.558E+02 0.305E+02 0.648E+02 0.575E+02 -.132E+01 -.689E+01 -.170E+01 -.704E-05 0.989E-05 0.166E-04
-.765E+02 0.576E+02 -.453E+02 0.823E+02 -.618E+02 0.468E+02 -.569E+01 0.416E+01 -.151E+01 -.174E-05 0.202E-04 0.113E-04
-.708E+02 0.119E+02 0.649E+02 0.760E+02 -.104E+02 -.696E+02 -.515E+01 -.154E+01 0.476E+01 0.167E-03 0.637E-04 -.137E-03
-.356E+02 0.835E+02 -.329E+02 0.375E+02 -.889E+02 0.372E+02 -.195E+01 0.537E+01 -.431E+01 0.628E-04 -.151E-03 0.135E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.581E+02 -.318E+02 0.384E-12 0.284E-13 0.242E-12 -.386E+02 0.581E+02 0.318E+02 -.246E-03 0.180E-02 -.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38773 10.54562 4.83723 -0.000541 0.001622 -0.000821
7.94614 7.94194 4.10510 -0.002720 -0.002743 0.001249
4.04046 9.12057 3.35649 0.000981 -0.000310 -0.000324
19.42455 12.77361 7.35197 0.032812 0.000615 -0.004150
16.54343 11.62286 7.39166 0.044998 -0.021806 0.068184
17.92072 15.51323 7.35069 0.003261 0.003466 -0.000131
8.00541 9.80570 4.21049 -0.010736 -0.005005 -0.008266
4.98679 10.71464 3.62261 0.002291 0.005778 -0.004859
10.74809 10.79009 5.35125 -0.008835 0.001603 0.005210
13.41441 9.49550 5.35368 -0.053989 0.020204 -0.069237
11.17874 8.44675 7.21900 -0.009763 0.001003 0.015603
18.24436 11.49766 6.63887 0.007717 -0.000043 0.066634
19.34821 14.50496 6.67904 0.020994 0.019878 0.006840
19.14402 8.44184 6.57999 -0.018037 -0.011767 -0.000652
17.19722 6.41367 5.52409 -0.007471 -0.013525 0.008089
17.04201 7.33148 8.44857 0.008415 0.010694 -0.012959
8.38321 10.46645 2.74286 0.001939 -0.011239 -0.005325
9.20357 10.21196 5.27478 -0.000144 0.008251 0.006315
5.72081 11.23269 2.20830 -0.005701 0.001499 0.001824
3.92614 11.93671 4.02722 0.000888 -0.007572 0.005731
18.15831 11.66196 4.99434 -0.026523 0.000313 0.005454
18.82646 9.99941 6.99804 0.021288 0.010169 -0.002895
19.21796 14.28874 5.02248 -0.000902 -0.002304 -0.008033
20.77720 15.33177 6.91405 -0.001160 0.012226 -0.004377
11.78674 9.52983 5.97687 0.027764 -0.000081 -0.030048
10.30545 9.20361 8.49970 -0.002676 0.001577 0.001646
14.04772 11.10115 5.42636 -0.090063 0.007361 -0.049344
17.78390 7.39762 6.85078 0.001357 0.018396 0.032389
18.10077 7.70726 9.75002 -0.047588 -0.011023 -0.008408
18.24580 5.15867 4.96265 0.010505 -0.009156 0.001454
6.03913 9.97333 5.71435 0.001818 0.002986 -0.003053
6.62302 11.56242 5.19966 0.000985 -0.002348 -0.004867
7.61797 10.86988 2.28171 0.000536 -0.000744 -0.003004
7.79149 7.48193 5.09257 -0.003218 -0.004458 0.001858
8.89774 7.56127 3.70377 -0.000680 -0.003498 0.000238
7.14283 7.60029 3.43450 0.000243 0.001623 0.001206
3.24504 9.24513 2.60573 -0.000123 0.001022 -0.001006
3.57424 8.76622 4.28934 -0.001068 0.000673 0.000324
4.71238 8.32440 3.00215 -0.001779 -0.005802 -0.000810
5.16572 11.69432 1.56012 -0.004139 0.001096 0.002047
3.07459 11.68982 4.41825 0.000241 -0.007630 0.003320
11.24032 11.18938 4.00359 -0.004570 -0.000817 -0.001206
10.71518 11.96684 6.26746 -0.000466 -0.000522 0.002164
14.14493 8.45819 6.14881 0.009896 0.012575 -0.005645
13.48643 9.14585 3.90378 -0.024202 -0.048021 -0.003938
10.23585 7.46436 6.61362 -0.011214 -0.014920 0.000157
12.36430 7.76268 7.80620 0.002639 -0.002839 0.000717
9.35712 9.53356 8.33426 0.004072 -0.002097 0.001649
10.78604 9.81220 9.15890 -0.007808 -0.001316 -0.004130
14.76448 11.38820 4.76156 -0.016988 -0.022429 -0.035361
14.21799 11.54050 6.32862 -0.123910 0.018960 -0.073083
19.29543 12.80150 8.44758 0.016137 0.003599 -0.000273
20.44522 12.39758 7.16556 0.048685 0.021494 0.004626
18.53301 12.50529 4.66281 -0.006570 0.006580 -0.002085
16.53774 11.42447 8.47314 0.063591 0.044899 0.027993
15.90415 10.86779 6.91334 0.077441 -0.021775 0.070145
16.09619 12.61403 7.21336 0.019530 -0.015975 0.030367
17.89775 16.52171 6.90950 0.001627 0.000389 0.000223
17.98213 15.62377 8.44481 0.002847 0.002032 -0.000951
16.95861 15.03038 7.12281 -0.002449 0.000071 0.000100
19.45964 15.03610 4.45294 0.001971 0.001740 -0.006584
20.78706 16.03226 7.58385 0.002679 0.001492 -0.003529
19.48925 8.34129 5.12867 0.004412 0.002404 -0.002143
20.31886 8.03546 7.40194 0.015140 -0.004557 0.008226
15.94402 5.77450 6.01734 -0.001620 -0.000671 -0.000785
16.95186 7.27063 4.33175 -0.003685 0.011957 -0.019837
15.92607 8.32012 8.54498 0.013002 -0.017343 -0.000480
16.52732 5.94256 8.62510 0.001789 -0.003387 -0.004552
18.29576 8.67761 9.97748 0.004974 0.045746 0.007245
18.90907 7.12564 9.95019 0.042823 -0.032196 0.010208
18.98534 5.38140 4.29986 -0.012155 -0.006798 0.006133
18.53274 4.40326 5.58201 -0.008794 0.010722 -0.018416
-----------------------------------------------------------------------------------
total drift: -0.028805 -0.007086 0.015412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4163762250 eV
energy without entropy= -383.4667259261 energy(sigma->0) = -383.43315946
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.509 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.985 0.238 1.902
11 0.679 0.982 0.235 1.897
12 0.666 0.963 0.337 1.967
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.234 0.014 3.212
27 0.966 2.234 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 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): 730.802
User time (sec): 658.671
System time (sec): 72.131
Elapsed time (sec): 731.523
Maximum memory used (kb): 1303932.
Average memory used (kb): N/A
Minor page faults: 380658
Major page faults: 0
Voluntary context switches: 12195