iterations/neb0_image03_iter37_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:51:17
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.502- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.366 0.571- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.274 0.523 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.353- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.413- 27 1.02
52 0.648 0.639 0.571- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.571 0.574- 5 1.10
56 0.535 0.542 0.470- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 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)
0.207855180 0.528238410 0.314015470
0.259622080 0.397901990 0.265616280
0.129494260 0.457053070 0.215323710
0.652750330 0.637908150 0.498439610
0.556633340 0.580027510 0.501625620
0.602547260 0.774826690 0.498301960
0.261643930 0.491022940 0.272295780
0.161187800 0.536626520 0.233047110
0.353201120 0.540628730 0.348729630
0.441965410 0.475568840 0.348064760
0.367529750 0.423225420 0.472922720
0.613349980 0.574028620 0.451155150
0.650250710 0.724435030 0.453534540
0.643324300 0.421314320 0.447425260
0.578382130 0.319817990 0.376848070
0.573092870 0.365516760 0.571470780
0.274032510 0.523268650 0.173885180
0.301837300 0.511516790 0.342849950
0.185648590 0.562586550 0.138808230
0.125945710 0.597675620 0.260683550
0.609970390 0.582393570 0.341456550
0.633199130 0.499368780 0.474975630
0.646494530 0.713309320 0.343000250
0.697733210 0.765985600 0.469363450
0.387868340 0.477591510 0.390227170
0.338255750 0.460902300 0.558354160
0.463194200 0.555742770 0.353139970
0.597954400 0.369000060 0.465193850
0.608453310 0.384438890 0.658111680
0.613082190 0.256989600 0.338789960
0.196193490 0.499679470 0.372478480
0.215761010 0.579112080 0.337927160
0.248800330 0.544456940 0.143457000
0.254421480 0.374694630 0.331247710
0.291307610 0.378774530 0.238866290
0.232851880 0.381031980 0.220772990
0.103004270 0.463451170 0.165230570
0.113875420 0.439485440 0.277538470
0.151797990 0.417084350 0.191798410
0.167006710 0.585712280 0.095883640
0.097465680 0.585240590 0.286269290
0.369650070 0.560682240 0.259093010
0.351999670 0.599298460 0.409750920
0.466303080 0.423719040 0.401108010
0.444195730 0.457801350 0.251684080
0.336121630 0.374160900 0.432429560
0.407032740 0.388955670 0.511905280
0.306681770 0.477485420 0.547080000
0.354182840 0.491664850 0.602075720
0.487129820 0.570073090 0.308996320
0.468588890 0.578011920 0.413119290
0.648462780 0.639206960 0.571478900
0.686853020 0.619411460 0.485964240
0.622832850 0.624256480 0.319033800
0.556434800 0.570637080 0.573892960
0.535397050 0.542128440 0.469776390
0.541705750 0.629462340 0.489512010
0.601705900 0.825252170 0.468863570
0.604565630 0.780409000 0.571286670
0.570428780 0.750727410 0.483291500
0.653896260 0.750951600 0.304901030
0.698010660 0.800939640 0.514020820
0.654727010 0.416212970 0.350420310
0.682539200 0.400926480 0.502102220
0.536522920 0.288120610 0.409621700
0.570113790 0.362775200 0.297233160
0.535801770 0.414731550 0.578530470
0.556193050 0.295792240 0.583586090
0.614866060 0.433128720 0.673440710
0.635515160 0.355439150 0.671963630
0.637662040 0.268195940 0.294662810
0.622571300 0.219110020 0.379856850
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)
0.20785518 0.52823841 0.31401547
0.25962208 0.39790199 0.26561628
0.12949426 0.45705307 0.21532371
0.65275033 0.63790815 0.49843961
0.55663334 0.58002751 0.50162562
0.60254726 0.77482669 0.49830196
0.26164393 0.49102294 0.27229578
0.16118780 0.53662652 0.23304711
0.35320112 0.54062873 0.34872963
0.44196541 0.47556884 0.34806476
0.36752975 0.42322542 0.47292272
0.61334998 0.57402862 0.45115515
0.65025071 0.72443503 0.45353454
0.64332430 0.42131432 0.44742526
0.57838213 0.31981799 0.37684807
0.57309287 0.36551676 0.57147078
0.27403251 0.52326865 0.17388518
0.30183730 0.51151679 0.34284995
0.18564859 0.56258655 0.13880823
0.12594571 0.59767562 0.26068355
0.60997039 0.58239357 0.34145655
0.63319913 0.49936878 0.47497563
0.64649453 0.71330932 0.34300025
0.69773321 0.76598560 0.46936345
0.38786834 0.47759151 0.39022717
0.33825575 0.46090230 0.55835416
0.46319420 0.55574277 0.35313997
0.59795440 0.36900006 0.46519385
0.60845331 0.38443889 0.65811168
0.61308219 0.25698960 0.33878996
0.19619349 0.49967947 0.37247848
0.21576101 0.57911208 0.33792716
0.24880033 0.54445694 0.14345700
0.25442148 0.37469463 0.33124771
0.29130761 0.37877453 0.23886629
0.23285188 0.38103198 0.22077299
0.10300427 0.46345117 0.16523057
0.11387542 0.43948544 0.27753847
0.15179799 0.41708435 0.19179841
0.16700671 0.58571228 0.09588364
0.09746568 0.58524059 0.28626929
0.36965007 0.56068224 0.25909301
0.35199967 0.59929846 0.40975092
0.46630308 0.42371904 0.40110801
0.44419573 0.45780135 0.25168408
0.33612163 0.37416090 0.43242956
0.40703274 0.38895567 0.51190528
0.30668177 0.47748542 0.54708000
0.35418284 0.49166485 0.60207572
0.48712982 0.57007309 0.30899632
0.46858889 0.57801192 0.41311929
0.64846278 0.63920696 0.57147890
0.68685302 0.61941146 0.48596424
0.62283285 0.62425648 0.31903380
0.55643480 0.57063708 0.57389296
0.53539705 0.54212844 0.46977639
0.54170575 0.62946234 0.48951201
0.60170590 0.82525217 0.46886357
0.60456563 0.78040900 0.57128667
0.57042878 0.75072741 0.48329150
0.65389626 0.75095160 0.30490103
0.69801066 0.80093964 0.51402082
0.65472701 0.41621297 0.35042031
0.68253920 0.40092648 0.50210222
0.53652292 0.28812061 0.40962170
0.57011379 0.36277520 0.29723316
0.53580177 0.41473155 0.57853047
0.55619305 0.29579224 0.58358609
0.61486606 0.43312872 0.67344071
0.63551516 0.35543915 0.67196363
0.63766204 0.26819594 0.29466281
0.62257130 0.21911002 0.37985685
position of ions in cartesian coordinates (Angst):
6.23565540 10.56476820 4.71023205
7.78866240 7.95803980 3.98424420
3.88482780 9.14106140 3.22985565
19.58250990 12.75816300 7.47659415
16.69900020 11.60055020 7.52438430
18.07641780 15.49653380 7.47452940
7.84931790 9.82045880 4.08443670
4.83563400 10.73253040 3.49570665
10.59603360 10.81257460 5.23094445
13.25896230 9.51137680 5.22097140
11.02589250 8.46450840 7.09384080
18.40049940 11.48057240 6.76732725
19.50752130 14.48870060 6.80301810
19.29972900 8.42628640 6.71137890
17.35146390 6.39635980 5.65272105
17.19278610 7.31033520 8.57206170
8.22097530 10.46537300 2.60827770
9.05511900 10.23033580 5.14274925
5.56945770 11.25173100 2.08212345
3.77837130 11.95351240 3.91025325
18.29911170 11.64787140 5.12184825
18.99597390 9.98737560 7.12463445
19.39483590 14.26618640 5.14500375
20.93199630 15.31971200 7.04045175
11.63605020 9.55183020 5.85340755
10.14767250 9.21804600 8.37531240
13.89582600 11.11485540 5.29709955
17.93863200 7.38000120 6.97790775
18.25359930 7.68877780 9.87167520
18.39246570 5.13979200 5.08184940
5.88580470 9.99358940 5.58717720
6.47283030 11.58224160 5.06890740
7.46400990 10.88913880 2.15185500
7.63264440 7.49389260 4.96871565
8.73922830 7.57549060 3.58299435
6.98555640 7.62063960 3.31159485
3.09012810 9.26902340 2.47845855
3.41626260 8.78970880 4.16307705
4.55393970 8.34168700 2.87697615
5.01020130 11.71424560 1.43825460
2.92397040 11.70481180 4.29403935
11.08950210 11.21364480 3.88639515
10.55999010 11.98596920 6.14626380
13.98909240 8.47438080 6.01662015
13.32587190 9.15602700 3.77526120
10.08364890 7.48321800 6.48644340
12.21098220 7.77911340 7.67857920
9.20045310 9.54970840 8.20620000
10.62548520 9.83329700 9.03113580
14.61389460 11.40146180 4.63494480
14.05766670 11.56023840 6.19678935
19.45388340 12.78413920 8.57218350
20.60559060 12.38822920 7.28946360
18.68498550 12.48512960 4.78550700
16.69304400 11.41274160 8.60839440
16.06191150 10.84256880 7.04664585
16.25117250 12.58924680 7.34268015
18.05117700 16.50504340 7.03295355
18.13696890 15.60818000 8.56930005
17.11286340 15.01454820 7.24937250
19.61688780 15.01903200 4.57351545
20.94031980 16.01879280 7.71031230
19.64181030 8.32425940 5.25630465
20.47617600 8.01852960 7.53153330
16.09568760 5.76241220 6.14432550
17.10341370 7.25550400 4.45849740
16.07405310 8.29463100 8.67795705
16.68579150 5.91584480 8.75379135
18.44598180 8.66257440 10.10161065
19.06545480 7.10878300 10.07945445
19.12986120 5.36391880 4.41994215
18.67713900 4.38220040 5.69785275
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2388
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448828E+04 (-0.4419709E+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 = 14189.84283397
-Hartree energ DENC = -19707.82460050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85265844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00058454
eigenvalues EBANDS = -1102.89199604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.82826352 eV
energy without entropy = 1448.82884806 energy(sigma->0) = 1448.82845837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224249E+04 (-0.1148211E+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 = 14189.84283397
-Hartree energ DENC = -19707.82460050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85265844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03824661
eigenvalues EBANDS = -2327.18031029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.57878042 eV
energy without entropy = 224.54053381 energy(sigma->0) = 224.56603155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871339E+03 (-0.5836084E+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 = 14189.84283397
-Hartree energ DENC = -19707.82460050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85265844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02763564
eigenvalues EBANDS = -2914.30355534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.55507560 eV
energy without entropy = -362.58271124 energy(sigma->0) = -362.56428748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7086375E+02 (-0.7063573E+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 = 14189.84283397
-Hartree energ DENC = -19707.82460050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85265844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922727
eigenvalues EBANDS = -2985.17889563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41882426 eV
energy without entropy = -433.45805153 energy(sigma->0) = -433.43190002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591628E+01 (-0.1588964E+01)
number of electron 184.0000056 magnetization
augmentation part 8.2852227 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -19707.82460050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85265844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951041
eigenvalues EBANDS = -2986.77080717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01045266 eV
energy without entropy = -435.04996308 energy(sigma->0) = -435.02362280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594493E+02 (-0.1480190E+02)
number of electron 184.0000050 magnetization
augmentation part 6.3900577 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20136.54288384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15659550
PAW double counting = 10125.87071276 -9980.38055019
entropy T*S EENTRO = 0.05099671
eigenvalues EBANDS = -2532.30493150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06552099 eV
energy without entropy = -389.11651770 energy(sigma->0) = -389.08251989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464188E+01 (-0.1330086E+01)
number of electron 184.0000049 magnetization
augmentation part 6.1005245 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20279.39637623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35839850
PAW double counting = 15020.20316090 -14875.43448901
entropy T*S EENTRO = 0.03290212
eigenvalues EBANDS = -2393.44946862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60133278 eV
energy without entropy = -385.63423490 energy(sigma->0) = -385.61230015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1483888E+01 (-0.1856661E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1932090 magnetization
Broyden mixing:
rms(total) = 0.42763E+00 rms(broyden)= 0.42757E+00
rms(prec ) = 0.44699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.2561 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20352.85337449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36702616
PAW double counting = 17253.66797965 -17109.11231250
entropy T*S EENTRO = 0.05272766
eigenvalues EBANDS = -2322.32403082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11744477 eV
energy without entropy = -384.17017243 energy(sigma->0) = -384.13502065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5299674E+00 (-0.1005072E+00)
number of electron 184.0000049 magnetization
augmentation part 6.1671368 magnetization
Broyden mixing:
rms(total) = 0.11146E+00 rms(broyden)= 0.11129E+00
rms(prec ) = 0.13168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.3229 1.0569 1.0569 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20435.07560418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46857432
PAW double counting = 18908.08213586 -18763.82335290
entropy T*S EENTRO = 0.03039170
eigenvalues EBANDS = -2243.35416171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58747735 eV
energy without entropy = -383.61786905 energy(sigma->0) = -383.59760792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6512451E-01 (-0.2188055E-01)
number of electron 184.0000049 magnetization
augmentation part 6.1586902 magnetization
Broyden mixing:
rms(total) = 0.96047E-01 rms(broyden)= 0.95888E-01
rms(prec ) = 0.11261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.3076 1.1496 0.8894 0.8894 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20454.71707516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05242726
PAW double counting = 19016.56328405 -18872.28556186
entropy T*S EENTRO = 0.03985212
eigenvalues EBANDS = -2224.25981881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52235285 eV
energy without entropy = -383.56220496 energy(sigma->0) = -383.53563688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2467043E-01 (-0.1390460E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1538281 magnetization
Broyden mixing:
rms(total) = 0.88079E-01 rms(broyden)= 0.87886E-01
rms(prec ) = 0.10512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.2644 1.2989 1.0497 1.0497 0.9236 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20462.49576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19351470
PAW double counting = 19013.26277028 -18868.95608207
entropy T*S EENTRO = 0.05181287
eigenvalues EBANDS = -2216.63847745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768242 eV
energy without entropy = -383.54949528 energy(sigma->0) = -383.51495337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1211207E-01 (-0.1037629E-01)
number of electron 184.0000049 magnetization
augmentation part 6.1540775 magnetization
Broyden mixing:
rms(total) = 0.11830E+00 rms(broyden)= 0.11798E+00
rms(prec ) = 0.13409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.0219 1.9604 1.0712 1.0712 0.6000 0.6000 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20474.60990412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38303434
PAW double counting = 18996.23533320 -18851.88006628
entropy T*S EENTRO = 0.05484219
eigenvalues EBANDS = -2204.75334924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48557035 eV
energy without entropy = -383.54041254 energy(sigma->0) = -383.50385108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2692977E-01 (-0.2565184E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1562958 magnetization
Broyden mixing:
rms(total) = 0.56929E-01 rms(broyden)= 0.56480E-01
rms(prec ) = 0.70788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.2932 2.2932 1.0812 1.0812 0.8536 0.8536 0.3498 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20484.99834107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55297369
PAW double counting = 18983.81710809 -18839.43031222
entropy T*S EENTRO = 0.05419169
eigenvalues EBANDS = -2194.53880032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45864058 eV
energy without entropy = -383.51283226 energy(sigma->0) = -383.47670447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1006671E-01 (-0.3661739E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1514935 magnetization
Broyden mixing:
rms(total) = 0.57384E-01 rms(broyden)= 0.57205E-01
rms(prec ) = 0.67141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.5261 2.5261 1.0932 1.0932 0.8252 0.5710 0.5710 0.3268 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20501.11900864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83862802
PAW double counting = 18984.69605527 -18840.27956101
entropy T*S EENTRO = 0.04841813
eigenvalues EBANDS = -2178.71764519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44857386 eV
energy without entropy = -383.49699199 energy(sigma->0) = -383.46471324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2540451E-02 (-0.1312124E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1493522 magnetization
Broyden mixing:
rms(total) = 0.58115E-01 rms(broyden)= 0.57969E-01
rms(prec ) = 0.67437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.7007 2.7007 1.1139 1.1139 0.9944 0.7730 0.7730 0.3664 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20508.93881102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95353075
PAW double counting = 18974.25071911 -18829.81525997
entropy T*S EENTRO = 0.05177552
eigenvalues EBANDS = -2171.03252737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44603341 eV
energy without entropy = -383.49780893 energy(sigma->0) = -383.46329192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3120751E-04 (-0.1317253E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1488061 magnetization
Broyden mixing:
rms(total) = 0.22975E-01 rms(broyden)= 0.22902E-01
rms(prec ) = 0.29724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
3.2134 2.5319 1.2445 1.2445 0.9011 0.9011 0.9422 0.7909 0.3812 0.3279
0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20518.48071145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06659731
PAW double counting = 18955.61643964 -18811.16768127
entropy T*S EENTRO = 0.04967928
eigenvalues EBANDS = -2161.61486527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44600220 eV
energy without entropy = -383.49568148 energy(sigma->0) = -383.46256196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1026090E-01 (-0.4455294E-03)
number of electron 184.0000049 magnetization
augmentation part 6.1484600 magnetization
Broyden mixing:
rms(total) = 0.10566E-01 rms(broyden)= 0.10480E-01
rms(prec ) = 0.15669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
4.0054 2.4875 1.8890 1.2772 1.0271 1.0271 0.8470 0.8470 0.8027 0.3808
0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20528.52349910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15858476
PAW double counting = 18941.50405100 -18797.04840395
entropy T*S EENTRO = 0.05000479
eigenvalues EBANDS = -2151.68154018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45626311 eV
energy without entropy = -383.50626790 energy(sigma->0) = -383.47293137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1392181E-01 (-0.4586067E-03)
number of electron 184.0000049 magnetization
augmentation part 6.1479536 magnetization
Broyden mixing:
rms(total) = 0.71566E-02 rms(broyden)= 0.71283E-02
rms(prec ) = 0.94794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
4.7874 2.4153 2.4153 1.1321 1.1321 0.9853 0.9853 0.9864 0.8259 0.8259
0.3804 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20539.00669874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22808076
PAW double counting = 18925.99120276 -18781.53176746
entropy T*S EENTRO = 0.04999042
eigenvalues EBANDS = -2141.28553222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47018491 eV
energy without entropy = -383.52017533 energy(sigma->0) = -383.48684839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8664465E-02 (-0.2007805E-03)
number of electron 184.0000049 magnetization
augmentation part 6.1479094 magnetization
Broyden mixing:
rms(total) = 0.10864E-01 rms(broyden)= 0.10853E-01
rms(prec ) = 0.12246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
5.2294 2.4961 2.4961 1.1462 1.1462 1.0833 1.0833 1.0099 0.7809 0.7809
0.6970 0.3809 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20542.87460895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24495376
PAW double counting = 18925.99689703 -18781.53711227
entropy T*S EENTRO = 0.04997289
eigenvalues EBANDS = -2137.44349140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47884938 eV
energy without entropy = -383.52882226 energy(sigma->0) = -383.49550701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4912648E-02 (-0.2497444E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1476786 magnetization
Broyden mixing:
rms(total) = 0.10177E-01 rms(broyden)= 0.10174E-01
rms(prec ) = 0.11316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
5.7929 2.5092 2.5092 1.7537 1.2078 1.2078 0.9437 0.9437 0.8752 0.8752
0.8433 0.8433 0.3806 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20544.28112630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24481400
PAW double counting = 18929.47066016 -18785.01029701
entropy T*S EENTRO = 0.04980275
eigenvalues EBANDS = -2136.04215519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48376203 eV
energy without entropy = -383.53356477 energy(sigma->0) = -383.50036294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7198116E-02 (-0.6493625E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1477441 magnetization
Broyden mixing:
rms(total) = 0.45044E-02 rms(broyden)= 0.44746E-02
rms(prec ) = 0.52499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
6.3876 2.9818 2.3270 1.9496 1.3480 0.9473 0.9473 0.8413 0.8413 1.0822
0.9820 0.9820 0.7971 0.3806 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20545.62732181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23561055
PAW double counting = 18935.44989454 -18790.98723700
entropy T*S EENTRO = 0.04963787
eigenvalues EBANDS = -2134.69608385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49096014 eV
energy without entropy = -383.54059801 energy(sigma->0) = -383.50750610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3646926E-02 (-0.2861649E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1476197 magnetization
Broyden mixing:
rms(total) = 0.30385E-02 rms(broyden)= 0.30215E-02
rms(prec ) = 0.34522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
6.8608 3.2062 2.1331 2.1331 1.2967 1.2967 1.1500 1.1500 0.9536 0.9536
0.8143 0.8143 0.7841 0.7841 0.3806 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.16487856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22945270
PAW double counting = 18936.88325133 -18792.42052362
entropy T*S EENTRO = 0.04992523
eigenvalues EBANDS = -2134.15637372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49460707 eV
energy without entropy = -383.54453229 energy(sigma->0) = -383.51124881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1696062E-02 (-0.1110190E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1476219 magnetization
Broyden mixing:
rms(total) = 0.24926E-02 rms(broyden)= 0.24851E-02
rms(prec ) = 0.28430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
7.1879 3.4714 2.2668 2.2668 1.1615 1.1615 1.1782 1.1782 0.9534 0.9534
1.0297 0.8210 0.8210 0.7810 0.7810 0.3806 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.43598503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22639321
PAW double counting = 18935.97726492 -18791.51462356
entropy T*S EENTRO = 0.05006132
eigenvalues EBANDS = -2133.88395355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49630313 eV
energy without entropy = -383.54636445 energy(sigma->0) = -383.51299024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1251512E-02 (-0.5784792E-05)
number of electron 184.0000049 magnetization
augmentation part 6.1474907 magnetization
Broyden mixing:
rms(total) = 0.29021E-02 rms(broyden)= 0.28974E-02
rms(prec ) = 0.32280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
7.4972 3.7102 2.3690 2.3690 1.6125 1.3630 1.3630 1.2159 0.8929 0.8929
0.8588 0.8588 0.9349 0.9349 0.8892 0.7895 0.3806 0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.61249465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22554800
PAW double counting = 18937.14618687 -18792.68371676
entropy T*S EENTRO = 0.04994099
eigenvalues EBANDS = -2133.70755866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49755464 eV
energy without entropy = -383.54749564 energy(sigma->0) = -383.51420164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1656488E-02 (-0.1106376E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1475571 magnetization
Broyden mixing:
rms(total) = 0.95047E-03 rms(broyden)= 0.94151E-03
rms(prec ) = 0.10985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
7.8649 4.3724 2.5020 2.5020 2.0493 1.2383 1.2383 1.1853 1.0492 1.0492
0.8940 0.8940 0.8219 0.8219 0.8066 0.8066 0.7820 0.3269 0.3269 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.75369819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22327147
PAW double counting = 18936.95695704 -18792.49444635
entropy T*S EENTRO = 0.04997510
eigenvalues EBANDS = -2133.56580978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49921113 eV
energy without entropy = -383.54918623 energy(sigma->0) = -383.51586950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5501724E-03 (-0.2506905E-05)
number of electron 184.0000049 magnetization
augmentation part 6.1475278 magnetization
Broyden mixing:
rms(total) = 0.92176E-03 rms(broyden)= 0.91950E-03
rms(prec ) = 0.10593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
7.9785 4.4791 2.5662 2.5662 1.9234 1.1567 1.1567 1.2185 1.0059 1.0059
1.0460 1.0460 0.8041 0.8041 0.8428 0.8428 0.7947 0.7947 0.3269 0.3269
0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.82967240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22273786
PAW double counting = 18936.70041522 -18792.23820609
entropy T*S EENTRO = 0.04997046
eigenvalues EBANDS = -2133.48954592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49976130 eV
energy without entropy = -383.54973176 energy(sigma->0) = -383.51641812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1224395E-03 (-0.7005659E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474723 magnetization
Broyden mixing:
rms(total) = 0.89588E-03 rms(broyden)= 0.89566E-03
rms(prec ) = 0.10252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
7.9496 4.6007 2.5525 2.5525 1.7308 1.4561 1.4561 1.3415 1.0556 1.0556
1.0258 1.0258 0.8733 0.8733 0.8320 0.8320 0.7905 0.8038 0.8038 0.3269
0.3269 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.84514622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22261126
PAW double counting = 18936.50360473 -18792.04142488
entropy T*S EENTRO = 0.04996397
eigenvalues EBANDS = -2133.47403216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49988374 eV
energy without entropy = -383.54984771 energy(sigma->0) = -383.51653840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1457168E-03 (-0.3350423E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474687 magnetization
Broyden mixing:
rms(total) = 0.45283E-03 rms(broyden)= 0.45174E-03
rms(prec ) = 0.52390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
8.4418 5.2632 2.7699 2.5851 2.0242 2.0242 1.3153 1.3153 1.0645 1.0645
1.2269 0.8326 0.8326 0.8730 0.8730 0.9722 0.9722 0.8170 0.8038 0.8038
0.3269 0.3269 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.85140496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22228674
PAW double counting = 18936.65771353 -18792.19552123
entropy T*S EENTRO = 0.04993160
eigenvalues EBANDS = -2133.46757470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50002946 eV
energy without entropy = -383.54996106 energy(sigma->0) = -383.51667333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2080033E-03 (-0.8144457E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474777 magnetization
Broyden mixing:
rms(total) = 0.50322E-03 rms(broyden)= 0.50116E-03
rms(prec ) = 0.55616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
8.5195 5.4369 2.9165 2.4520 1.8102 1.8102 1.4248 1.4248 1.1480 1.1480
0.3269 0.3269 0.3806 1.2206 0.8287 0.8287 0.8823 0.8823 1.0538 1.0538
0.8379 0.8379 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.88168669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22213265
PAW double counting = 18936.62177336 -18792.15955432
entropy T*S EENTRO = 0.04989017
eigenvalues EBANDS = -2133.43733220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50023746 eV
energy without entropy = -383.55012764 energy(sigma->0) = -383.51686752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2244283E-04 (-0.2554953E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474807 magnetization
Broyden mixing:
rms(total) = 0.23178E-03 rms(broyden)= 0.23159E-03
rms(prec ) = 0.26675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
8.5588 5.4976 2.9426 2.5193 1.6555 1.6555 1.8060 1.8060 1.1104 1.1104
0.3269 0.3269 0.3806 1.1383 1.1019 1.1019 0.9012 0.9012 0.8166 0.8166
0.8019 0.8324 0.8324 0.7915 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.88323385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22215397
PAW double counting = 18936.53399325 -18792.07177202
entropy T*S EENTRO = 0.04990777
eigenvalues EBANDS = -2133.43584859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50025991 eV
energy without entropy = -383.55016767 energy(sigma->0) = -383.51689583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3559164E-04 (-0.1275268E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474873 magnetization
Broyden mixing:
rms(total) = 0.20569E-03 rms(broyden)= 0.20542E-03
rms(prec ) = 0.23400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
8.6306 6.0250 3.3073 2.4609 2.1260 2.1260 1.4262 1.4262 1.2332 1.2332
0.3269 0.3269 0.3806 1.1372 1.1372 1.1792 0.8309 0.8309 0.8736 0.8736
1.0019 1.0019 0.8079 0.8079 0.8091 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.88600584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22209908
PAW double counting = 18936.39915015 -18791.93691544
entropy T*S EENTRO = 0.04991609
eigenvalues EBANDS = -2133.43307910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50029550 eV
energy without entropy = -383.55021159 energy(sigma->0) = -383.51693419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3858397E-04 (-0.1277010E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1474922 magnetization
Broyden mixing:
rms(total) = 0.81594E-04 rms(broyden)= 0.81173E-04
rms(prec ) = 0.95535E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
8.7516 6.2913 3.8928 2.5027 2.5027 2.0557 1.5458 1.5458 1.2214 1.2214
1.2176 1.2176 1.0604 1.0604 0.3269 0.3269 0.3806 0.8302 0.8302 0.8764
0.8764 0.9341 0.9341 0.8651 0.8651 0.8247 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.89252681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22213298
PAW double counting = 18936.38765898 -18791.92544682
entropy T*S EENTRO = 0.04992396
eigenvalues EBANDS = -2133.42661594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50033408 eV
energy without entropy = -383.55025804 energy(sigma->0) = -383.51697540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1886873E-04 (-0.8069507E-07)
number of electron 184.0000049 magnetization
augmentation part 6.1474903 magnetization
Broyden mixing:
rms(total) = 0.71768E-04 rms(broyden)= 0.71666E-04
rms(prec ) = 0.77588E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
8.7652 6.7000 4.2436 2.6269 2.5425 2.1591 1.5500 1.5500 1.2562 1.2562
1.2783 1.2783 1.1081 1.1081 0.3269 0.3269 0.3806 0.8308 0.8308 0.8821
0.8821 0.9712 0.9712 0.8321 0.8321 0.9183 0.8099 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.90091670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22220682
PAW double counting = 18936.37340494 -18791.91120455
entropy T*S EENTRO = 0.04992376
eigenvalues EBANDS = -2133.41830679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50035295 eV
energy without entropy = -383.55027671 energy(sigma->0) = -383.51699420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7958221E-05 (-0.3446925E-07)
number of electron 184.0000049 magnetization
augmentation part 6.1474903 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14189.84283397
-Hartree energ DENC = -20546.90310624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22221756
PAW double counting = 18936.39684078 -18791.93464198
entropy T*S EENTRO = 0.04992578
eigenvalues EBANDS = -2133.41613637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50036091 eV
energy without entropy = -383.55028669 energy(sigma->0) = -383.51700284
--------------------------------------------------------------------------------------------------------
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 -57.5843 2 -57.4146 3 -57.9738 4 -57.6481 5 -57.5641
6 -58.0343 7 -93.0637 8 -93.5214 9 -93.0385 10 -92.7779
11 -92.7767 12 -93.1786 13 -93.5808 14 -93.1424 15 -92.8100
16 -92.8091 17 -79.3608 18 -79.7012 19 -80.4380 20 -80.2443
21 -79.5227 22 -79.8269 23 -80.4996 24 -80.2960 25 -71.9750
26 -72.2285 27 -72.2383 28 -71.9456 29 -72.1737 30 -72.3197
31 -41.7074 32 -41.6132 33 -43.4083 34 -41.2184 35 -41.1717
36 -41.2767 37 -41.7698 38 -41.8036 39 -41.7372 40 -44.7612
41 -44.6888 42 -39.7461 43 -39.7557 44 -39.6950 45 -39.7838
46 -39.7261 47 -39.8121 48 -42.9201 49 -42.9307 50 -42.8958
51 -42.9567 52 -41.7794 53 -41.6911 54 -43.5473 55 -41.3875
56 -41.3351 57 -41.4742 58 -41.8201 59 -41.8511 60 -41.7975
61 -44.8147 62 -44.7477 63 -39.8899 64 -39.8462 65 -39.8398
66 -39.7911 67 -39.7574 68 -39.7929 69 -42.9035 70 -42.9096
71 -43.0424 72 -43.0496
E-fermi : -5.1919 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0610 2.00000
2 -25.0133 2.00000
3 -24.5157 2.00000
4 -24.4545 2.00000
5 -24.1678 2.00000
6 -24.0477 2.00000
7 -23.6618 2.00000
8 -23.5207 2.00000
9 -20.5191 2.00000
10 -20.5181 2.00000
11 -20.3312 2.00000
12 -20.3244 2.00000
13 -19.5558 2.00000
14 -19.5341 2.00000
15 -17.3043 2.00000
16 -17.2326 2.00000
17 -16.8173 2.00000
18 -16.7050 2.00000
19 -16.4116 2.00000
20 -16.2781 2.00000
21 -13.7232 2.00000
22 -13.5931 2.00000
23 -13.3795 2.00000
24 -13.2303 2.00000
25 -12.8121 2.00000
26 -12.7612 2.00000
27 -12.5565 2.00000
28 -12.5149 2.00000
29 -12.2679 2.00000
30 -12.1373 2.00000
31 -11.7119 2.00000
32 -11.6214 2.00000
33 -11.4482 2.00000
34 -11.3333 2.00000
35 -11.3063 2.00000
36 -11.2794 2.00000
37 -10.5674 2.00000
38 -10.5222 2.00000
39 -10.2567 2.00000
40 -10.1821 2.00000
41 -10.0124 2.00000
42 -9.9305 2.00000
43 -9.8569 2.00000
44 -9.7891 2.00000
45 -9.6545 2.00000
46 -9.6360 2.00000
47 -9.5564 2.00000
48 -9.4961 2.00000
49 -9.4530 2.00000
50 -9.3860 2.00000
51 -9.2930 2.00000
52 -9.1956 2.00000
53 -9.1507 2.00000
54 -9.0959 2.00000
55 -9.0774 2.00000
56 -8.9442 2.00000
57 -8.8085 2.00000
58 -8.7197 2.00000
59 -8.6422 2.00000
60 -8.6388 2.00000
61 -8.4797 2.00000
62 -8.4464 2.00000
63 -8.2264 2.00000
64 -8.1880 2.00000
65 -8.1036 2.00000
66 -8.0720 2.00000
67 -7.9288 2.00000
68 -7.9217 2.00000
69 -7.8534 2.00000
70 -7.7959 2.00000
71 -7.5334 2.00000
72 -7.4702 2.00000
73 -7.4399 2.00000
74 -7.3517 2.00000
75 -7.1955 2.00000
76 -7.1034 2.00000
77 -7.0777 2.00000
78 -7.0252 2.00000
79 -6.8833 2.00000
80 -6.8421 2.00000
81 -6.7771 2.00000
82 -6.7315 2.00000
83 -6.7041 2.00000
84 -6.5610 2.00000
85 -6.1041 2.00000
86 -6.0517 2.00000
87 -5.9482 2.00000
88 -5.8953 2.00001
89 -5.4025 2.05959
90 -5.3930 2.05137
91 -5.3540 1.98531
92 -5.3275 1.90371
93 -0.8342 -0.00000
94 -0.7655 -0.00000
95 -0.3765 -0.00000
96 -0.3242 -0.00000
97 -0.2008 -0.00000
98 -0.1094 -0.00000
99 -0.0506 -0.00000
100 -0.0289 -0.00000
101 0.1465 0.00000
102 0.2464 0.00000
103 0.2850 0.00000
104 0.3380 0.00000
105 0.3821 0.00000
106 0.4063 0.00000
107 0.5199 0.00000
108 0.5272 0.00000
109 0.5510 0.00000
110 0.6092 0.00000
111 0.6403 0.00000
112 0.6658 0.00000
113 0.6796 0.00000
114 0.7012 0.00000
115 0.7530 0.00000
116 0.7761 0.00000
117 0.8045 0.00000
118 0.8185 0.00000
119 0.8352 0.00000
120 0.8527 0.00000
121 0.9080 0.00000
122 0.9233 0.00000
123 0.9303 0.00000
124 1.0506 0.00000
125 1.0573 0.00000
126 1.0843 0.00000
127 1.0963 0.00000
128 1.1160 0.00000
129 1.1575 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 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 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.100 0.200 -0.038 0.015 0.031 -0.006
-3.076 1.331 -0.076 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.592 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.001 1.601 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 5010.80867 3844.71953 5334.30181 626.57771 -451.16526 1352.42689
Hartree 6997.40469 5973.14216 7576.35840 529.38990 -380.90465 1307.68893
E(xc) -723.86023 -724.11285 -723.93429 0.26533 -0.30131 -0.09551
Local -13999.72682-11806.34804-14878.65583 -1148.75976 810.71334 -2662.32194
n-local -65.36364 -62.75124 -64.59034 -0.06406 -0.05043 -1.42649
augment 10.95925 10.17027 10.08639 -0.33026 1.44700 -0.04876
Kinetic 2746.42517 2741.53737 2722.44745 -6.78897 20.30251 4.06866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5901640 -10.8800610 -11.2236568 0.2898850 0.0411897 0.2917808
in kB -1.8852578 -1.9368652 -1.9980321 0.0516052 0.0073326 0.0519427
external PRESSURE = -1.9400517 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
-----------------------------------------------------------------------------------------------
0.960E+02 -.314E+02 -.107E+03 -.948E+02 0.300E+02 0.104E+03 -.113E+01 0.135E+01 0.327E+01 0.480E-04 -.391E-04 0.628E-04
0.553E+02 0.183E+03 0.266E+02 -.550E+02 -.180E+03 -.263E+02 -.326E+00 -.306E+01 -.299E+00 0.836E-04 0.801E-06 0.292E-04
0.152E+03 0.112E+03 0.250E+02 -.151E+03 -.109E+03 -.248E+02 -.167E+01 -.256E+01 -.249E+00 0.335E-04 0.228E-04 0.245E-04
-.128E+03 -.294E+02 -.104E+03 0.125E+03 0.296E+02 0.102E+03 0.267E+01 -.204E+00 0.258E+01 -.303E-04 0.384E-04 -.348E-04
0.782E+02 -.575E+02 -.935E+02 -.752E+02 0.570E+02 0.924E+02 -.291E+01 0.465E+00 0.109E+01 -.115E-03 0.774E-04 -.459E-04
0.540E+02 -.149E+03 -.626E+02 -.518E+02 0.147E+03 0.613E+02 -.222E+01 0.167E+01 0.124E+01 -.131E-04 -.761E-04 0.520E-04
0.810E+02 0.540E+02 -.262E+01 -.833E+02 -.559E+02 0.994E+00 0.236E+01 0.190E+01 0.163E+01 0.139E-03 -.174E-04 0.110E-03
0.115E+03 0.233E+02 -.209E+02 -.115E+03 -.261E+02 0.226E+02 0.149E+00 0.283E+01 -.168E+01 0.105E-03 -.792E-04 0.244E-04
-.257E+02 -.160E+03 0.250E+02 0.273E+02 0.162E+03 -.263E+02 -.161E+01 -.248E+01 0.128E+01 0.624E-04 -.159E-03 0.915E-04
-.530E+02 0.967E+02 0.762E+02 0.546E+02 -.975E+02 -.769E+02 -.158E+01 0.809E+00 0.853E+00 -.162E-03 0.881E-04 0.478E-04
0.139E+02 0.162E+03 -.758E+02 -.141E+02 -.164E+03 0.771E+02 0.192E+00 0.224E+01 -.130E+01 -.598E-04 0.192E-03 0.601E-05
-.326E+02 -.493E+02 -.462E+02 0.308E+02 0.522E+02 0.469E+02 0.174E+01 -.280E+01 -.713E+00 0.288E-04 -.468E-04 -.209E-04
-.388E+02 -.887E+02 -.557E+02 0.368E+02 0.883E+02 0.583E+02 0.192E+01 0.481E+00 -.265E+01 -.913E-04 -.105E-03 -.804E-05
-.205E+03 0.102E+03 0.497E+02 0.207E+03 -.104E+03 -.512E+02 -.206E+01 0.216E+01 0.148E+01 0.165E-03 0.168E-03 -.212E-03
0.547E+02 0.991E+02 0.870E+02 -.566E+02 -.994E+02 -.887E+02 0.184E+01 0.344E+00 0.154E+01 0.712E-05 -.215E-03 -.210E-03
0.784E+02 0.110E+03 -.994E+02 -.797E+02 -.110E+03 0.101E+03 0.129E+01 0.148E+00 -.198E+01 -.355E-03 -.932E-04 -.313E-03
-.884E+02 -.608E+02 0.262E+03 0.124E+03 0.569E+02 -.273E+03 -.356E+02 0.389E+01 0.108E+02 0.130E-03 -.840E-04 0.372E-04
0.718E+02 -.562E+02 -.101E+03 -.787E+02 0.532E+02 0.119E+03 0.681E+01 0.299E+01 -.172E+02 0.201E-03 -.114E-03 0.148E-03
0.621E+02 -.112E+03 0.243E+03 -.282E+02 0.103E+03 -.241E+03 -.339E+02 0.873E+01 -.151E+01 0.650E-04 -.110E-03 -.194E-04
0.231E+03 -.228E+03 -.532E+02 -.215E+03 0.262E+03 0.452E+02 -.160E+02 -.332E+02 0.802E+01 -.322E-05 -.156E-03 0.149E-03
-.241E+02 0.217E+02 0.290E+03 0.779E+01 -.500E+02 -.308E+03 0.164E+02 0.284E+02 0.182E+02 -.928E-05 0.335E-04 -.130E-03
-.204E+03 0.462E+02 -.823E+02 0.210E+03 -.443E+02 0.969E+02 -.579E+01 -.187E+01 -.146E+02 0.973E-04 0.251E-03 -.211E-03
-.866E+02 -.116E+03 0.250E+03 0.771E+02 0.830E+02 -.256E+03 0.956E+01 0.331E+02 0.553E+01 -.175E-04 -.649E-04 -.986E-04
-.307E+03 -.172E+03 -.283E+02 0.333E+03 0.158E+03 0.487E+01 -.264E+02 0.138E+02 0.234E+02 -.172E-03 -.757E-04 0.753E-04
-.996E+01 0.493E+02 -.792E+01 0.984E+01 -.508E+02 0.852E+01 0.919E-01 0.148E+01 -.598E+00 0.261E-04 0.548E-04 0.716E-04
0.947E+02 0.417E+02 -.202E+03 -.936E+02 -.572E+02 0.205E+03 -.109E+01 0.155E+02 -.334E+01 0.247E-04 -.114E-04 -.803E-04
0.235E+01 -.122E+03 0.686E+02 -.167E+02 0.123E+03 -.740E+02 0.144E+02 -.570E+00 0.543E+01 -.344E-03 -.204E-04 -.719E-04
-.364E+02 0.127E+03 0.225E+00 0.354E+02 -.127E+03 0.202E+00 0.953E+00 0.693E+00 -.366E+00 -.191E-04 -.105E-03 -.491E-03
-.657E+02 0.782E+02 -.209E+03 0.527E+02 -.834E+02 0.215E+03 0.131E+02 0.531E+01 -.552E+01 0.215E-03 0.772E-04 -.130E-03
-.705E+02 0.182E+03 0.100E+03 0.564E+02 -.183E+03 -.106E+03 0.140E+02 0.124E+01 0.608E+01 -.106E-03 -.963E-04 -.168E-03
0.435E+02 0.277E+02 -.719E+02 -.451E+02 -.304E+02 0.762E+02 0.163E+01 0.269E+01 -.421E+01 0.699E-05 0.208E-05 0.168E-04
0.841E+01 -.739E+02 -.426E+02 -.727E+01 0.787E+02 0.443E+02 -.114E+01 -.485E+01 -.176E+01 0.837E-05 -.176E-04 0.196E-04
0.441E+02 -.481E+02 0.770E+02 -.502E+02 0.516E+02 -.809E+02 0.607E+01 -.352E+01 0.391E+01 0.145E-04 -.124E-04 -.430E-06
0.261E+02 0.633E+02 -.495E+02 -.268E+02 -.656E+02 0.544E+02 0.724E+00 0.232E+01 -.482E+01 0.232E-04 0.501E-05 -.222E-05
-.367E+02 0.600E+02 0.336E+02 0.414E+02 -.619E+02 -.356E+02 -.466E+01 0.191E+01 0.197E+01 0.710E-05 -.155E-06 0.145E-04
0.490E+02 0.582E+02 0.411E+02 -.529E+02 -.599E+02 -.444E+02 0.386E+01 0.170E+01 0.328E+01 0.254E-04 -.274E-05 0.743E-05
0.713E+02 0.141E+02 0.469E+02 -.752E+02 -.135E+02 -.506E+02 0.388E+01 -.570E+00 0.367E+01 -.214E-04 0.704E-05 -.262E-04
0.563E+02 0.404E+02 -.475E+02 -.586E+02 -.421E+02 0.520E+02 0.228E+01 0.177E+01 -.450E+01 -.108E-04 -.368E-05 0.470E-04
0.269E+01 0.678E+02 0.276E+02 0.540E+00 -.717E+02 -.294E+02 -.324E+01 0.395E+01 0.174E+01 0.321E-04 -.229E-04 -.108E-04
0.643E+02 -.603E+02 0.929E+02 -.689E+02 0.643E+02 -.985E+02 0.461E+01 -.402E+01 0.562E+01 0.128E-04 -.183E-04 -.778E-05
0.113E+03 0.411E+00 -.444E+02 -.120E+03 -.230E+01 0.477E+02 0.738E+01 0.188E+01 -.331E+01 -.781E-04 -.392E-04 0.613E-04
-.126E+02 -.346E+02 0.485E+02 0.136E+02 0.355E+02 -.514E+02 -.103E+01 -.873E+00 0.287E+01 0.234E-04 -.196E-04 0.344E-04
0.776E+01 -.627E+02 -.272E+02 -.783E+01 0.652E+02 0.292E+02 0.643E-01 -.246E+01 -.191E+01 0.206E-04 -.378E-04 0.608E-05
-.141E+02 0.409E+02 -.859E+01 0.156E+02 -.430E+02 0.102E+02 -.150E+01 0.211E+01 -.161E+01 -.601E-04 0.296E-04 -.221E-04
-.730E+01 0.231E+02 0.562E+02 0.741E+01 -.239E+02 -.592E+02 -.134E+00 0.747E+00 0.300E+01 -.194E-04 0.213E-04 0.367E-04
0.256E+02 0.598E+02 -.150E+01 -.276E+02 -.619E+02 0.235E+00 0.195E+01 0.205E+01 0.126E+01 0.195E-04 0.330E-04 0.398E-05
-.173E+02 0.438E+02 -.314E+02 0.197E+02 -.452E+02 0.326E+02 -.248E+01 0.146E+01 -.123E+01 -.360E-04 0.367E-04 -.327E-04
0.857E+02 -.193E+02 -.258E+02 -.924E+02 0.215E+02 0.246E+02 0.673E+01 -.226E+01 0.115E+01 0.116E-03 -.347E-04 0.122E-04
-.187E+02 -.437E+02 -.782E+02 0.220E+02 0.479E+02 0.829E+02 -.335E+01 -.425E+01 -.469E+01 -.557E-04 -.642E-04 -.911E-04
-.440E+02 -.377E+02 0.671E+02 0.490E+02 0.398E+02 -.719E+02 -.501E+01 -.208E+01 0.473E+01 -.558E-04 -.101E-04 0.680E-05
-.110E+01 -.547E+02 -.596E+02 0.215E+01 0.579E+02 0.660E+02 -.107E+01 -.322E+01 -.635E+01 -.490E-04 -.227E-04 -.351E-04
-.202E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.576E+00 -.800E-01 -.523E+01 -.837E-05 0.188E-04 0.417E-05
-.937E+02 0.160E+02 -.768E+01 0.986E+02 -.178E+02 0.683E+01 -.491E+01 0.180E+01 0.850E+00 -.793E-05 0.278E-05 -.121E-04
-.370E+02 -.619E+02 0.751E+02 0.401E+02 0.687E+02 -.780E+02 -.309E+01 -.678E+01 0.294E+01 0.462E-05 0.175E-04 -.303E-04
0.147E+02 -.458E+01 -.814E+02 -.148E+02 0.364E+01 0.867E+02 0.851E-01 0.942E+00 -.530E+01 -.315E-04 0.314E-04 -.354E-05
0.418E+02 0.258E+02 0.530E+01 -.450E+02 -.296E+02 -.763E+01 0.314E+01 0.376E+01 0.235E+01 -.424E-04 0.214E-04 -.181E-04
0.411E+02 -.647E+02 -.967E+01 -.433E+02 0.695E+02 0.880E+01 0.220E+01 -.478E+01 0.867E+00 -.259E-04 -.136E-06 -.238E-05
0.112E+02 -.818E+02 0.141E+02 -.114E+02 0.867E+02 -.162E+02 0.181E+00 -.492E+01 0.214E+01 -.656E-05 0.544E-05 -.237E-06
0.432E+01 -.354E+02 -.734E+02 -.409E+01 0.359E+02 0.787E+02 -.221E+00 -.562E+00 -.531E+01 -.421E-05 -.805E-05 0.596E-04
0.621E+02 -.147E+02 -.416E+00 -.668E+02 0.124E+02 -.679E+00 0.474E+01 0.231E+01 0.109E+01 -.376E-04 -.290E-04 0.244E-05
-.339E+02 -.891E+02 0.868E+02 0.358E+02 0.954E+02 -.918E+02 -.189E+01 -.629E+01 0.505E+01 0.320E-07 -.636E-05 -.359E-04
-.369E+02 -.903E+02 -.713E+02 0.372E+02 0.964E+02 0.770E+02 -.321E+00 -.606E+01 -.571E+01 -.157E-04 0.537E-04 0.862E-04
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.541E+02 -.709E+00 0.157E+00 0.297E+01 0.271E-04 -.124E-05 -.348E-04
-.711E+02 0.257E+02 -.192E+02 0.735E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.170E+01 0.588E-04 -.378E-06 -.496E-04
0.375E+02 0.435E+02 -.233E+00 -.401E+02 -.449E+02 0.123E+01 0.264E+01 0.133E+01 -.977E+00 -.201E-04 -.274E-04 -.355E-04
0.705E+01 0.121E+01 0.521E+02 -.759E+01 0.557E+00 -.546E+02 0.543E+00 -.178E+01 0.248E+01 -.429E-05 -.203E-04 -.261E-04
0.375E+02 -.273E+01 -.277E+02 -.398E+02 0.471E+01 0.279E+02 0.232E+01 -.200E+01 -.227E+00 -.104E-03 0.378E-04 -.422E-04
0.183E+02 0.570E+02 -.250E+02 -.194E+02 -.598E+02 0.254E+02 0.107E+01 0.285E+01 -.404E+00 -.595E-04 -.705E-04 -.500E-04
-.278E+02 -.577E+02 -.553E+02 0.290E+02 0.645E+02 0.570E+02 -.128E+01 -.682E+01 -.169E+01 0.458E-04 0.207E-03 0.419E-04
-.755E+02 0.569E+02 -.453E+02 0.810E+02 -.609E+02 0.468E+02 -.563E+01 0.409E+01 -.154E+01 0.177E-03 -.111E-03 0.244E-04
-.702E+02 0.114E+02 0.648E+02 0.754E+02 -.979E+01 -.697E+02 -.517E+01 -.156E+01 0.479E+01 -.550E-04 -.124E-04 0.446E-04
-.348E+02 0.833E+02 -.329E+02 0.367E+02 -.887E+02 0.372E+02 -.194E+01 0.541E+01 -.431E+01 -.269E-04 0.595E-04 -.607E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.591E+02 -.324E+02 0.995E-13 -.441E-12 0.270E-12 -.395E+02 0.591E+02 0.324E+02 -.279E-03 -.667E-03 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23566 10.56477 4.71023 0.008158 -0.010612 -0.003416
7.78866 7.95804 3.98424 -0.004166 -0.020575 -0.001923
3.88483 9.14106 3.22986 -0.003958 0.000815 -0.003854
19.58251 12.75816 7.47659 0.033331 0.003093 0.004772
16.69900 11.60055 7.52438 -0.001449 -0.026091 -0.010962
18.07642 15.49653 7.47453 -0.001660 -0.002002 -0.013879
7.84932 9.82046 4.08444 0.065190 0.007800 0.000791
4.83563 10.73253 3.49571 0.000817 0.002165 0.021149
10.59603 10.81257 5.23094 0.004365 -0.050939 -0.040150
13.25896 9.51138 5.22097 0.020603 0.011548 0.066146
11.02589 8.46451 7.09384 -0.012014 0.031365 -0.008619
18.40050 11.48057 6.76733 -0.021122 0.039552 -0.019075
19.50752 14.48870 6.80302 -0.015418 0.016764 -0.013361
19.29973 8.42629 6.71138 0.018949 -0.039250 -0.075776
17.35146 6.39636 5.65272 -0.048610 0.032443 -0.118959
17.19279 7.31034 8.57206 0.032292 -0.061450 0.046484
8.22098 10.46537 2.60828 0.018234 0.009294 -0.006386
9.05512 10.23034 5.14275 -0.087676 -0.009200 -0.020591
5.56946 11.25173 2.08212 -0.014270 0.005692 -0.000260
3.77837 11.95351 3.91025 -0.015002 0.014803 -0.003997
18.29911 11.64787 5.12185 0.023548 0.022646 0.044501
18.99597 9.98738 7.12463 -0.003620 -0.027051 0.010498
19.39484 14.26619 5.14500 -0.019145 0.026023 -0.001137
20.93200 15.31971 7.04045 0.024093 -0.001869 -0.014110
11.63605 9.55183 5.85341 -0.030320 -0.024794 0.009645
10.14767 9.21805 8.37531 0.022852 0.015702 -0.001257
13.89583 11.11486 5.29710 0.053387 0.034883 -0.012375
17.93863 7.38000 6.97791 0.010782 0.056889 0.059906
18.25360 7.68878 9.87168 0.094642 0.064078 0.077061
18.39247 5.13979 5.08185 -0.056163 0.011428 0.054341
5.88580 9.99359 5.58718 0.001646 0.009739 0.011408
6.47283 11.58224 5.06891 -0.007026 0.000215 0.005151
7.46401 10.88914 2.15185 -0.002606 -0.020149 0.013480
7.63264 7.49389 4.96872 -0.011784 -0.001397 0.026727
8.73923 7.57549 3.58299 0.006018 -0.001189 -0.009270
6.98556 7.62064 3.31159 -0.005261 -0.007102 -0.003468
3.09013 9.26902 2.47846 0.006810 -0.003977 0.004117
3.41626 8.78971 4.16308 0.001475 0.004528 -0.009071
4.55394 8.34169 2.87698 -0.008218 -0.001145 -0.002398
5.01020 11.71425 1.43825 -0.000898 0.008682 -0.013861
2.92397 11.70481 4.29404 0.000721 -0.003605 -0.001836
11.08950 11.21364 3.88640 0.014226 0.017775 -0.030618
10.55999 11.98597 6.14626 -0.007250 0.035398 0.041598
13.98909 8.47438 6.01662 0.006865 -0.005358 -0.011496
13.32587 9.15603 3.77526 -0.026152 -0.036484 -0.055926
10.08365 7.48322 6.48644 -0.012903 -0.017274 -0.003884
12.21098 7.77911 7.67858 0.006098 -0.003618 0.013167
9.20045 9.54971 8.20620 -0.002601 -0.012417 -0.009075
10.62549 9.83330 9.03114 -0.004391 -0.015691 -0.011905
14.61389 11.40146 4.63494 0.002153 -0.014259 -0.052364
14.05767 11.56024 6.19679 -0.029558 0.016584 0.049754
19.45388 12.78414 8.57218 0.019015 0.013050 0.004949
20.60559 12.38823 7.28946 0.028790 -0.000594 0.005902
18.68499 12.48513 4.78551 -0.021279 -0.030363 0.023930
16.69304 11.41274 8.60839 0.043467 0.005040 -0.010987
16.06191 10.84257 7.04665 -0.075023 -0.015904 0.020782
16.25117 12.58925 7.34268 -0.015703 0.010218 -0.000579
18.05118 16.50504 7.03295 0.005697 -0.002627 0.005160
18.13697 15.60818 8.56930 0.015720 -0.001614 -0.022656
17.11286 15.01455 7.24937 0.009477 -0.006645 -0.005459
19.61689 15.01903 4.57352 -0.001732 -0.023030 0.022709
20.94032 16.01879 7.71031 0.002191 0.034432 0.032211
19.64181 8.32426 5.25630 -0.001828 0.000079 0.046533
20.47618 8.01853 7.53153 -0.002046 -0.010684 0.004803
16.09569 5.76241 6.14433 -0.005878 -0.010156 0.015225
17.10341 7.25550 4.45850 0.007256 -0.012360 0.025513
16.07405 8.29463 8.67796 0.006683 -0.015832 -0.023622
16.68579 5.91584 8.75379 0.010790 0.049034 -0.021189
18.44598 8.66257 10.10161 -0.028315 -0.086132 -0.022749
19.06545 7.10878 10.07945 -0.080559 0.042227 -0.035083
19.12986 5.36392 4.41994 0.045994 0.006396 -0.042433
18.67714 4.38220 5.69785 0.013268 -0.026943 0.001608
-----------------------------------------------------------------------------------
total drift: 0.028921 -0.047575 0.005148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5003609078 eV
energy without entropy= -383.5502866912 energy(sigma->0) = -383.51700284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.495 0.013 2.180
5 0.673 1.507 0.017 2.197
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.963 0.267 1.908
10 0.679 0.986 0.239 1.904
11 0.679 0.981 0.234 1.894
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.912
15 0.679 0.982 0.237 1.897
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.174
26 0.964 2.233 0.014 3.210
27 0.966 2.234 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.163
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 0.163
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 706.708
User time (sec): 633.729
System time (sec): 72.979
Elapsed time (sec): 709.077
Maximum memory used (kb): 1304556.
Average memory used (kb): N/A
Minor page faults: 374105
Major page faults: 0
Voluntary context switches: 13076