iterations/neb0_image09_iter17_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 01:47:59
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.638 0.642 0.472- 53 1.09 52 1.10 12 1.82 13 1.85
5 0.548 0.587 0.487- 56 1.09 55 1.10 57 1.10 12 1.84
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.455 0.470 0.370- 45 1.48 44 1.51 25 1.73 27 1.75
11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.601 0.578 0.426- 22 1.64 21 1.66 4 1.82 5 1.84
13 0.634 0.727 0.427- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.585 0.317- 54 0.98 12 1.66
22 0.617 0.502 0.448- 14 1.64 12 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.403 0.474 0.417- 10 1.73 11 1.74 9 1.75
26 0.355 0.458 0.585- 49 1.02 48 1.02 11 1.72
27 0.467 0.556 0.362- 51 1.01 50 1.05 10 1.75
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.592 0.387 0.632- 70 1.01 69 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.386 0.557 0.285- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.51
45 0.461 0.453 0.275- 10 1.48
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.499 0.566 0.335- 27 1.05
51 0.471 0.577 0.423- 27 1.01
52 0.632 0.642 0.544- 4 1.10
53 0.672 0.622 0.460- 4 1.09
54 0.606 0.627 0.293- 21 0.98
55 0.543 0.575 0.557- 5 1.10
56 0.535 0.542 0.456- 5 1.09
57 0.528 0.631 0.465- 5 1.10
58 0.585 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.619 0.358 0.646- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.224026460 0.525252880 0.340499330
0.276026100 0.395087070 0.291715030
0.145801930 0.453994650 0.241775560
0.638069060 0.641639500 0.471991510
0.547757770 0.587224090 0.486706490
0.586242640 0.777613810 0.471969110
0.278014040 0.488330340 0.298816960
0.177373090 0.533696290 0.259525310
0.369331640 0.537711050 0.374395800
0.455253160 0.470382930 0.370215730
0.383451170 0.419899080 0.499982450
0.600791660 0.578354760 0.426123790
0.633973360 0.727431000 0.427098330
0.627025940 0.423815280 0.420602890
0.562197820 0.322570390 0.350278500
0.557091770 0.368454420 0.545463300
0.290528990 0.521232880 0.200848710
0.317805240 0.508743480 0.369749240
0.201859470 0.559753910 0.165331640
0.141982880 0.594747690 0.286524600
0.593422780 0.585409670 0.316776080
0.616644070 0.501629770 0.448115220
0.629567980 0.716314710 0.316696430
0.681390910 0.768812350 0.442861400
0.402778920 0.473774360 0.417399380
0.354641520 0.458248350 0.584701880
0.467414660 0.555916720 0.362015140
0.581675070 0.371949300 0.438838150
0.592475380 0.387321630 0.631933790
0.597103640 0.259960940 0.312801260
0.212445530 0.496617420 0.398976950
0.231910360 0.576075910 0.364682830
0.265047950 0.541449670 0.170134810
0.270865610 0.372055650 0.357522060
0.307735950 0.375994130 0.264983610
0.249247040 0.377972030 0.247041130
0.119284510 0.460216280 0.191722630
0.130276440 0.436279870 0.303993850
0.168211780 0.414186960 0.218191310
0.183328670 0.582683200 0.122055230
0.113611920 0.582420560 0.312618690
0.385562130 0.557311170 0.284840990
0.368374300 0.596147270 0.435805740
0.482331870 0.422609800 0.426471060
0.460589780 0.452762900 0.275173770
0.352278850 0.370995680 0.459191800
0.423313030 0.386049660 0.538382030
0.323050830 0.474550230 0.573700170
0.370629900 0.488505890 0.628666210
0.499043580 0.565949370 0.334767080
0.470819700 0.576518800 0.423409950
0.632005960 0.641906380 0.544493700
0.671519720 0.622467950 0.459753060
0.606243920 0.626887160 0.293186790
0.542762640 0.574842680 0.557216830
0.535207910 0.541580470 0.456248190
0.527930820 0.630741360 0.465360770
0.585466630 0.828095420 0.442556790
0.588254850 0.783213510 0.544926370
0.554127580 0.753594310 0.456839670
0.637488910 0.753817020 0.278829680
0.681743800 0.803737810 0.487569900
0.638491900 0.419099970 0.323820270
0.666183690 0.403830580 0.475465650
0.520364430 0.290704240 0.383080210
0.553915020 0.365587360 0.270872680
0.520154810 0.418006320 0.553002520
0.539735240 0.299116340 0.557038620
0.598729300 0.435888600 0.647244400
0.619345740 0.358268350 0.645582910
0.621716680 0.271112300 0.268583760
0.606609440 0.222179090 0.354050430
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)
0.22402646 0.52525288 0.34049933
0.27602610 0.39508707 0.29171503
0.14580193 0.45399465 0.24177556
0.63806906 0.64163950 0.47199151
0.54775777 0.58722409 0.48670649
0.58624264 0.77761381 0.47196911
0.27801404 0.48833034 0.29881696
0.17737309 0.53369629 0.25952531
0.36933164 0.53771105 0.37439580
0.45525316 0.47038293 0.37021573
0.38345117 0.41989908 0.49998245
0.60079166 0.57835476 0.42612379
0.63397336 0.72743100 0.42709833
0.62702594 0.42381528 0.42060289
0.56219782 0.32257039 0.35027850
0.55709177 0.36845442 0.54546330
0.29052899 0.52123288 0.20084871
0.31780524 0.50874348 0.36974924
0.20185947 0.55975391 0.16533164
0.14198288 0.59474769 0.28652460
0.59342278 0.58540967 0.31677608
0.61664407 0.50162977 0.44811522
0.62956798 0.71631471 0.31669643
0.68139091 0.76881235 0.44286140
0.40277892 0.47377436 0.41739938
0.35464152 0.45824835 0.58470188
0.46741466 0.55591672 0.36201514
0.58167507 0.37194930 0.43883815
0.59247538 0.38732163 0.63193379
0.59710364 0.25996094 0.31280126
0.21244553 0.49661742 0.39897695
0.23191036 0.57607591 0.36468283
0.26504795 0.54144967 0.17013481
0.27086561 0.37205565 0.35752206
0.30773595 0.37599413 0.26498361
0.24924704 0.37797203 0.24704113
0.11928451 0.46021628 0.19172263
0.13027644 0.43627987 0.30399385
0.16821178 0.41418696 0.21819131
0.18332867 0.58268320 0.12205523
0.11361192 0.58242056 0.31261869
0.38556213 0.55731117 0.28484099
0.36837430 0.59614727 0.43580574
0.48233187 0.42260980 0.42647106
0.46058978 0.45276290 0.27517377
0.35227885 0.37099568 0.45919180
0.42331303 0.38604966 0.53838203
0.32305083 0.47455023 0.57370017
0.37062990 0.48850589 0.62866621
0.49904358 0.56594937 0.33476708
0.47081970 0.57651880 0.42340995
0.63200596 0.64190638 0.54449370
0.67151972 0.62246795 0.45975306
0.60624392 0.62688716 0.29318679
0.54276264 0.57484268 0.55721683
0.53520791 0.54158047 0.45624819
0.52793082 0.63074136 0.46536077
0.58546663 0.82809542 0.44255679
0.58825485 0.78321351 0.54492637
0.55412758 0.75359431 0.45683967
0.63748891 0.75381702 0.27882968
0.68174380 0.80373781 0.48756990
0.63849190 0.41909997 0.32382027
0.66618369 0.40383058 0.47546565
0.52036443 0.29070424 0.38308021
0.55391502 0.36558736 0.27087268
0.52015481 0.41800632 0.55300252
0.53973524 0.29911634 0.55703862
0.59872930 0.43588860 0.64724440
0.61934574 0.35826835 0.64558291
0.62171668 0.27111230 0.26858376
0.60660944 0.22217909 0.35405043
position of ions in cartesian coordinates (Angst):
6.72079380 10.50505760 5.10748995
8.28078300 7.90174140 4.37572545
4.37405790 9.07989300 3.62663340
19.14207180 12.83279000 7.07987265
16.43273310 11.74448180 7.30059735
17.58727920 15.55227620 7.07953665
8.34042120 9.76660680 4.48225440
5.32119270 10.67392580 3.89287965
11.07994920 10.75422100 5.61593700
13.65759480 9.40765860 5.55323595
11.50353510 8.39798160 7.49973675
18.02374980 11.56709520 6.39185685
19.01920080 14.54862000 6.40647495
18.81077820 8.47630560 6.30904335
16.86593460 6.45140780 5.25417750
16.71275310 7.36908840 8.18194950
8.71586970 10.42465760 3.01273065
9.53415720 10.17486960 5.54623860
6.05578410 11.19507820 2.47997460
4.25948640 11.89495380 4.29786900
17.80268340 11.70819340 4.75164120
18.49932210 10.03259540 6.72172830
18.88703940 14.32629420 4.75044645
20.44172730 15.37624700 6.64292100
12.08336760 9.47548720 6.26099070
10.63924560 9.16496700 8.77052820
14.02243980 11.11833440 5.43022710
17.45025210 7.43898600 6.58257225
17.77426140 7.74643260 9.47900685
17.91310920 5.19921880 4.69201890
6.37336590 9.93234840 5.98465425
6.95731080 11.52151820 5.47024245
7.95143850 10.82899340 2.55202215
8.12596830 7.44111300 5.36283090
9.23207850 7.51988260 3.97475415
7.47741120 7.55944060 3.70561695
3.57853530 9.20432560 2.87583945
3.90829320 8.72559740 4.55990775
5.04635340 8.28373920 3.27286965
5.49986010 11.65366400 1.83082845
3.40835760 11.64841120 4.68928035
11.56686390 11.14622340 4.27261485
11.05122900 11.92294540 6.53708610
14.46995610 8.45219600 6.39706590
13.81769340 9.05525800 4.12760655
10.56836550 7.41991360 6.88787700
12.69939090 7.72099320 8.07573045
9.69152490 9.49100460 8.60550255
11.11889700 9.77011780 9.42999315
14.97130740 11.31898740 5.02150620
14.12459100 11.53037600 6.35114925
18.96017880 12.83812760 8.16740550
20.14559160 12.44935900 6.89629590
18.18731760 12.53774320 4.39780185
16.28287920 11.49685360 8.35825245
16.05623730 10.83160940 6.84372285
15.83792460 12.61482720 6.98041155
17.56399890 16.56190840 6.63835185
17.64764550 15.66427020 8.17389555
16.62382740 15.07188620 6.85259505
19.12466730 15.07634040 4.18244520
20.45231400 16.07475620 7.31354850
19.15475700 8.38199940 4.85730405
19.98551070 8.07661160 7.13198475
15.61093290 5.81408480 5.74620315
16.61745060 7.31174720 4.06309020
15.60464430 8.36012640 8.29503780
16.19205720 5.98232680 8.35557930
17.96187900 8.71777200 9.70866600
18.58037220 7.16536700 9.68374365
18.65150040 5.42224600 4.02875640
18.19828320 4.44358180 5.31075645
--------------------------------------------------------------------------------------------------------
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 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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 2420
Maximum index for augmentation-charges 1418 (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) : 0.1453674E+04 (-0.4427605E+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 = 15590.69053494
-Hartree energ DENC = -21101.74759019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83761718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01040230
eigenvalues EBANDS = -1105.96698504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.67393137 eV
energy without entropy = 1453.66352908 energy(sigma->0) = 1453.67046394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222212E+04 (-0.1146910E+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 = 15590.69053494
-Hartree energ DENC = -21101.74759019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83761718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04261911
eigenvalues EBANDS = -2328.21160729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.46152593 eV
energy without entropy = 231.41890683 energy(sigma->0) = 231.44731957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5914306E+03 (-0.5875853E+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 = 15590.69053494
-Hartree energ DENC = -21101.74759019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83761718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02451144
eigenvalues EBANDS = -2919.62414105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.96911550 eV
energy without entropy = -359.99362694 energy(sigma->0) = -359.97728598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7245067E+02 (-0.7215905E+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 = 15590.69053494
-Hartree energ DENC = -21101.74759019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83761718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03243398
eigenvalues EBANDS = -2992.08273692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.41978882 eV
energy without entropy = -432.45222280 energy(sigma->0) = -432.43060015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1639295E+01 (-0.1636286E+01)
number of electron 183.9999936 magnetization
augmentation part 8.2734268 magnetization
Broyden mixing:
rms(total) = 0.42770E+01 rms(broyden)= 0.42746E+01
rms(prec ) = 0.44365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21101.74759019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83761718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03273330
eigenvalues EBANDS = -2993.72233083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.05908342 eV
energy without entropy = -434.09181671 energy(sigma->0) = -434.06999452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588124E+02 (-0.1480177E+02)
number of electron 183.9999951 magnetization
augmentation part 6.3750234 magnetization
Broyden mixing:
rms(total) = 0.20877E+01 rms(broyden)= 0.20869E+01
rms(prec ) = 0.21257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21529.83313238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.03082050
PAW double counting = 10172.39761663 -10026.91338892
entropy T*S EENTRO = 0.03532289
eigenvalues EBANDS = -2539.82732157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.17784232 eV
energy without entropy = -388.21316521 energy(sigma->0) = -388.18961661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468519E+01 (-0.1304343E+01)
number of electron 183.9999953 magnetization
augmentation part 6.0900473 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
1.2920 1.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21672.95482629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.16703946
PAW double counting = 15138.18589374 -14993.42736522
entropy T*S EENTRO = 0.01645184
eigenvalues EBANDS = -2400.62875743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.70932336 eV
energy without entropy = -384.72577520 energy(sigma->0) = -384.71480731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1464618E+01 (-0.1874951E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1836631 magnetization
Broyden mixing:
rms(total) = 0.42489E+00 rms(broyden)= 0.42485E+00
rms(prec ) = 0.44394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.2887 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21748.05747306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.16065546
PAW double counting = 17421.68498674 -17277.14580682
entropy T*S EENTRO = 0.04295945
eigenvalues EBANDS = -2327.86226769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24470538 eV
energy without entropy = -383.28766483 energy(sigma->0) = -383.25902520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5398395E+00 (-0.9226225E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1567032 magnetization
Broyden mixing:
rms(total) = 0.10671E+00 rms(broyden)= 0.10656E+00
rms(prec ) = 0.12768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
2.3230 1.0548 1.0548 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21833.26266845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30035341
PAW double counting = 19126.33275580 -18982.10166205
entropy T*S EENTRO = 0.03935865
eigenvalues EBANDS = -2245.94524380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70486590 eV
energy without entropy = -382.74422455 energy(sigma->0) = -382.71798545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6890233E-01 (-0.2050850E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1492760 magnetization
Broyden mixing:
rms(total) = 0.97921E-01 rms(broyden)= 0.97811E-01
rms(prec ) = 0.11403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.3000 1.1622 0.9170 0.9170 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21851.97981981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79220780
PAW double counting = 19198.18458578 -19053.92828151
entropy T*S EENTRO = 0.05405049
eigenvalues EBANDS = -2227.69094686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63596357 eV
energy without entropy = -382.69001406 energy(sigma->0) = -382.65398040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1741108E-01 (-0.1071523E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1420645 magnetization
Broyden mixing:
rms(total) = 0.73246E-01 rms(broyden)= 0.73112E-01
rms(prec ) = 0.89852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.2036 1.5836 1.0583 1.0583 0.5403 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21859.54820464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91274162
PAW double counting = 19191.92091399 -19047.63465554
entropy T*S EENTRO = 0.05002963
eigenvalues EBANDS = -2220.25161808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61855249 eV
energy without entropy = -382.66858212 energy(sigma->0) = -382.63522903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2514963E-01 (-0.5040037E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1440074 magnetization
Broyden mixing:
rms(total) = 0.54603E-01 rms(broyden)= 0.54471E-01
rms(prec ) = 0.70302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.3429 2.3429 1.1427 1.1427 0.9706 0.4557 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21874.77975792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14222732
PAW double counting = 19174.90804554 -19030.56683702
entropy T*S EENTRO = 0.05287498
eigenvalues EBANDS = -2205.28219630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59340286 eV
energy without entropy = -382.64627785 energy(sigma->0) = -382.61102786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7455800E-02 (-0.1884390E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1406948 magnetization
Broyden mixing:
rms(total) = 0.93309E-01 rms(broyden)= 0.93067E-01
rms(prec ) = 0.10623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.5737 2.5737 1.1004 1.1004 0.9475 0.5417 0.5417 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21897.85370331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52235600
PAW double counting = 19173.28798044 -19028.88850215
entropy T*S EENTRO = 0.05325337
eigenvalues EBANDS = -2182.63957195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58594706 eV
energy without entropy = -382.63920044 energy(sigma->0) = -382.60369819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1805126E-01 (-0.2052335E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1404896 magnetization
Broyden mixing:
rms(total) = 0.57861E-01 rms(broyden)= 0.57825E-01
rms(prec ) = 0.67095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.5967 2.5967 1.1034 1.1034 0.9800 0.5563 0.5563 0.3593 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21908.79740359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69464927
PAW double counting = 19170.80579992 -19026.39261871
entropy T*S EENTRO = 0.05119244
eigenvalues EBANDS = -2171.86175567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56789580 eV
energy without entropy = -382.61908824 energy(sigma->0) = -382.58495995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8542674E-03 (-0.8776089E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1397200 magnetization
Broyden mixing:
rms(total) = 0.37640E-01 rms(broyden)= 0.37605E-01
rms(prec ) = 0.45239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.9118 2.5608 1.1158 1.1158 1.0729 0.6358 0.6358 0.6545 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21912.24638083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72969300
PAW double counting = 19163.30907191 -19018.89348646
entropy T*S EENTRO = 0.05143075
eigenvalues EBANDS = -2168.44961044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56704153 eV
energy without entropy = -382.61847228 energy(sigma->0) = -382.58418512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5676338E-02 (-0.2078669E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1396517 magnetization
Broyden mixing:
rms(total) = 0.28789E-01 rms(broyden)= 0.28569E-01
rms(prec ) = 0.34267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
3.2165 2.5559 1.2702 1.2702 0.9137 0.9137 0.9139 0.5849 0.5849 0.4285
0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21922.36756196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83357295
PAW double counting = 19145.60357746 -19001.17716104
entropy T*S EENTRO = 0.05251971
eigenvalues EBANDS = -2158.44990554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57271787 eV
energy without entropy = -382.62523759 energy(sigma->0) = -382.59022444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9614684E-02 (-0.4470964E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1378393 magnetization
Broyden mixing:
rms(total) = 0.21390E-01 rms(broyden)= 0.21379E-01
rms(prec ) = 0.24827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
3.7045 2.5257 1.7866 1.1980 1.0211 1.0211 0.7894 0.6262 0.6262 0.5721
0.4303 0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21931.29634010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90113192
PAW double counting = 19128.45328125 -18984.02288899
entropy T*S EENTRO = 0.05168650
eigenvalues EBANDS = -2149.60144368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58233256 eV
energy without entropy = -382.63401906 energy(sigma->0) = -382.59956139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6465090E-02 (-0.2750284E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1376045 magnetization
Broyden mixing:
rms(total) = 0.16797E-01 rms(broyden)= 0.16795E-01
rms(prec ) = 0.19411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
4.5458 2.5684 2.2846 1.2031 1.0579 1.0579 0.8471 0.8471 0.6223 0.6223
0.6046 0.4330 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21937.00254808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94055271
PAW double counting = 19122.42023964 -18977.98785282
entropy T*S EENTRO = 0.05187810
eigenvalues EBANDS = -2143.94330773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58879765 eV
energy without entropy = -382.64067575 energy(sigma->0) = -382.60609035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8105005E-02 (-0.1768680E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1374828 magnetization
Broyden mixing:
rms(total) = 0.97119E-02 rms(broyden)= 0.96955E-02
rms(prec ) = 0.11286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
5.1597 2.4614 2.4614 1.1065 1.1065 1.1725 1.0752 1.0752 0.6277 0.6277
0.6565 0.6565 0.4322 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21942.30699658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96471801
PAW double counting = 19118.65303131 -18974.22029894
entropy T*S EENTRO = 0.05157292
eigenvalues EBANDS = -2138.67116991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59690265 eV
energy without entropy = -382.64847557 energy(sigma->0) = -382.61409362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7267450E-02 (-0.7246628E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1381067 magnetization
Broyden mixing:
rms(total) = 0.77048E-02 rms(broyden)= 0.76958E-02
rms(prec ) = 0.87567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
5.4659 2.5222 2.5222 1.2401 1.2401 1.0802 1.0802 1.0315 0.7130 0.7130
0.6393 0.6393 0.5865 0.4322 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21944.60904518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96641785
PAW double counting = 19121.86679121 -18977.43157774
entropy T*S EENTRO = 0.05132698
eigenvalues EBANDS = -2136.38032376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60417010 eV
energy without entropy = -382.65549708 energy(sigma->0) = -382.62127909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3664906E-02 (-0.1613274E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1380046 magnetization
Broyden mixing:
rms(total) = 0.42030E-02 rms(broyden)= 0.41955E-02
rms(prec ) = 0.50194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
5.8901 2.6076 2.3286 1.2906 1.2906 1.3927 1.1620 1.1620 0.8677 0.8677
0.8157 0.6263 0.6263 0.6283 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21945.38899411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96474302
PAW double counting = 19125.07146800 -18980.63605253
entropy T*S EENTRO = 0.05121669
eigenvalues EBANDS = -2135.60245662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60783501 eV
energy without entropy = -382.65905170 energy(sigma->0) = -382.62490724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5005613E-02 (-0.3191820E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1377370 magnetization
Broyden mixing:
rms(total) = 0.49593E-02 rms(broyden)= 0.49448E-02
rms(prec ) = 0.57305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
6.9039 3.2253 2.2425 2.2425 1.3005 1.3005 1.1341 1.1341 0.8124 0.8124
0.9073 0.8544 0.6291 0.6291 0.6218 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21946.22342152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95854032
PAW double counting = 19128.11495877 -18983.67829778
entropy T*S EENTRO = 0.05098632
eigenvalues EBANDS = -2134.76784727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61284062 eV
energy without entropy = -382.66382694 energy(sigma->0) = -382.62983606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4653795E-02 (-0.3508600E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1376348 magnetization
Broyden mixing:
rms(total) = 0.20632E-02 rms(broyden)= 0.20568E-02
rms(prec ) = 0.23168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
7.1433 3.4066 2.2335 2.1645 1.2575 1.2575 1.1918 1.1918 0.9375 0.9375
0.9802 0.6284 0.6284 0.7688 0.7688 0.6164 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.06432190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95194781
PAW double counting = 19131.71739151 -18987.28062169
entropy T*S EENTRO = 0.05113157
eigenvalues EBANDS = -2133.92526226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61749442 eV
energy without entropy = -382.66862599 energy(sigma->0) = -382.63453827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1184126E-02 (-0.5606156E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1375938 magnetization
Broyden mixing:
rms(total) = 0.19367E-02 rms(broyden)= 0.19344E-02
rms(prec ) = 0.21653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
7.5166 3.6703 2.1746 2.1746 1.5296 1.5296 1.2201 1.2201 1.0351 0.9845
0.9845 0.7986 0.7986 0.6290 0.6290 0.7411 0.6292 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.19191143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95026486
PAW double counting = 19131.18882086 -18986.75203456
entropy T*S EENTRO = 0.05113620
eigenvalues EBANDS = -2133.79719501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61867854 eV
energy without entropy = -382.66981474 energy(sigma->0) = -382.63572394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1215656E-02 (-0.4648179E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1376521 magnetization
Broyden mixing:
rms(total) = 0.86605E-03 rms(broyden)= 0.86496E-03
rms(prec ) = 0.10272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
7.8112 4.2506 2.4022 2.4022 1.7145 1.7145 1.2253 1.0251 1.0251 1.0055
1.0055 0.8370 0.8370 0.6289 0.6289 0.8020 0.8020 0.6228 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.30188251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94759752
PAW double counting = 19130.13975525 -18985.70315964
entropy T*S EENTRO = 0.05116147
eigenvalues EBANDS = -2133.68560682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61989420 eV
energy without entropy = -382.67105566 energy(sigma->0) = -382.63694802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6780433E-03 (-0.2563155E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1376181 magnetization
Broyden mixing:
rms(total) = 0.50921E-03 rms(broyden)= 0.50789E-03
rms(prec ) = 0.62256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
7.9803 4.5866 2.5421 2.5421 1.6300 1.6300 1.3582 1.3582 1.0095 1.0095
1.0287 1.0287 0.6288 0.6288 0.8294 0.8294 0.4323 0.4323 0.6244 0.7761
0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.36534592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94680883
PAW double counting = 19130.25785097 -18985.82133460
entropy T*S EENTRO = 0.05114977
eigenvalues EBANDS = -2133.62194185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62057224 eV
energy without entropy = -382.67172202 energy(sigma->0) = -382.63762217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3314865E-03 (-0.1290358E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1376109 magnetization
Broyden mixing:
rms(total) = 0.61578E-03 rms(broyden)= 0.61391E-03
rms(prec ) = 0.71033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.1261 5.2036 2.6215 2.6215 1.6680 1.6680 1.5281 1.5281 1.1187 1.0489
1.0489 0.6288 0.6288 0.9299 0.9299 0.8581 0.8581 0.4323 0.4323 0.6248
0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.38949947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94630620
PAW double counting = 19130.10848623 -18985.67195725
entropy T*S EENTRO = 0.05119250
eigenvalues EBANDS = -2133.59767247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62090373 eV
energy without entropy = -382.67209623 energy(sigma->0) = -382.63796790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1918943E-03 (-0.8294790E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1375971 magnetization
Broyden mixing:
rms(total) = 0.43145E-03 rms(broyden)= 0.43084E-03
rms(prec ) = 0.48207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
8.3281 5.3822 2.6629 2.6629 1.7976 1.7976 1.5599 1.5599 1.2349 1.1092
1.1092 0.9663 0.9663 0.6288 0.6288 0.4323 0.4323 0.8222 0.8222 0.8562
0.8562 0.6247 0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.41815833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94653352
PAW double counting = 19130.26507381 -18985.82868804
entropy T*S EENTRO = 0.05118128
eigenvalues EBANDS = -2133.56927840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62109562 eV
energy without entropy = -382.67227690 energy(sigma->0) = -382.63815605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9048387E-04 (-0.3173879E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1375873 magnetization
Broyden mixing:
rms(total) = 0.29508E-03 rms(broyden)= 0.29436E-03
rms(prec ) = 0.32861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
8.3961 5.5561 2.9038 2.5368 1.9938 1.9938 1.6087 1.6087 1.1492 1.1606
1.1606 1.0808 1.0808 0.6288 0.6288 0.4323 0.4323 0.8456 0.8456 0.9060
0.9060 0.6245 0.7572 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.43531797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94653139
PAW double counting = 19130.08493351 -18985.64858694
entropy T*S EENTRO = 0.05116712
eigenvalues EBANDS = -2133.55215376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62118611 eV
energy without entropy = -382.67235322 energy(sigma->0) = -382.63824181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5909824E-04 (-0.2839087E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1375990 magnetization
Broyden mixing:
rms(total) = 0.36503E-03 rms(broyden)= 0.36462E-03
rms(prec ) = 0.40750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
8.5528 5.7760 3.3273 2.5719 2.0612 2.0612 2.0932 1.3802 1.3802 1.1762
1.1762 0.9864 0.9864 0.6288 0.6288 0.9927 0.9927 0.8321 0.8321 0.4323
0.4323 0.8094 0.8094 0.6248 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.44049685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94642171
PAW double counting = 19130.04306242 -18985.60665960
entropy T*S EENTRO = 0.05115534
eigenvalues EBANDS = -2133.54696876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62124520 eV
energy without entropy = -382.67240055 energy(sigma->0) = -382.63829698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2953770E-04 (-0.2202382E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1375926 magnetization
Broyden mixing:
rms(total) = 0.17707E-03 rms(broyden)= 0.17553E-03
rms(prec ) = 0.18996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
8.6268 5.9116 3.4076 2.4819 1.9480 1.9480 1.9160 1.4859 1.4859 1.3774
1.1145 1.1145 1.0196 1.0196 0.6288 0.6288 0.9807 0.9807 0.8411 0.8411
0.4323 0.4323 0.8055 0.8055 0.6247 0.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.44891851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94651102
PAW double counting = 19130.02296070 -18985.58653498
entropy T*S EENTRO = 0.05116695
eigenvalues EBANDS = -2133.53870046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62127474 eV
energy without entropy = -382.67244169 energy(sigma->0) = -382.63833039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8196945E-05 (-0.6302446E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1375926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.69053494
-Hartree energ DENC = -21947.45264832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94655614
PAW double counting = 19130.05095506 -18985.61453583
entropy T*S EENTRO = 0.05116970
eigenvalues EBANDS = -2133.53502023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62128294 eV
energy without entropy = -382.67245263 energy(sigma->0) = -382.63833950
--------------------------------------------------------------------------------------------------------
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 -57.5170 2 -57.3570 3 -57.9247 4 -57.6233 5 -57.4648
6 -58.0585 7 -92.9763 8 -93.4672 9 -92.9238 10 -92.6858
11 -92.7140 12 -93.2009 13 -93.6230 14 -93.1806 15 -92.8312
16 -92.7890 17 -79.2865 18 -79.5859 19 -80.3790 20 -80.1947
21 -79.7664 22 -79.9438 23 -80.5555 24 -80.3110 25 -71.9331
26 -72.2435 27 -72.0200 28 -71.9692 29 -72.1839 30 -72.3334
31 -41.6394 32 -41.5423 33 -43.3418 34 -41.1554 35 -41.1103
36 -41.2155 37 -41.7237 38 -41.7590 39 -41.6905 40 -44.7085
41 -44.6476 42 -39.6037 43 -39.6877 44 -39.7963 45 -39.7059
46 -39.6826 47 -39.7987 48 -42.9548 49 -42.9790 50 -42.3487
51 -42.7457 52 -41.8664 53 -41.8658 54 -43.7511 55 -41.4970
56 -41.6448 57 -41.5351 58 -41.8422 59 -41.8675 60 -41.8070
61 -44.8713 62 -44.7649 63 -39.9651 64 -39.8849 65 -39.8512
66 -39.8307 67 -39.7393 68 -39.8170 69 -42.9557 70 -42.9645
71 -43.0459 72 -43.0633
E-fermi : -5.2078 XC(G=0): -1.0175 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1161 2.00000
2 -24.9565 2.00000
3 -24.5657 2.00000
4 -24.4000 2.00000
5 -24.3584 2.00000
6 -23.9692 2.00000
7 -23.8391 2.00000
8 -23.4354 2.00000
9 -20.5641 2.00000
10 -20.5400 2.00000
11 -20.3631 2.00000
12 -20.3221 2.00000
13 -19.5851 2.00000
14 -19.4955 2.00000
15 -17.4576 2.00000
16 -17.1756 2.00000
17 -16.9698 2.00000
18 -16.6393 2.00000
19 -16.5552 2.00000
20 -16.2108 2.00000
21 -13.8014 2.00000
22 -13.5350 2.00000
23 -13.4595 2.00000
24 -13.1612 2.00000
25 -12.7968 2.00000
26 -12.7881 2.00000
27 -12.6193 2.00000
28 -12.4583 2.00000
29 -12.3392 2.00000
30 -12.0309 2.00000
31 -11.7954 2.00000
32 -11.5092 2.00000
33 -11.4633 2.00000
34 -11.3760 2.00000
35 -11.3667 2.00000
36 -10.7226 2.00000
37 -10.6373 2.00000
38 -10.4940 2.00000
39 -10.3738 2.00000
40 -10.1606 2.00000
41 -10.1304 2.00000
42 -9.9108 2.00000
43 -9.8724 2.00000
44 -9.7915 2.00000
45 -9.7368 2.00000
46 -9.7232 2.00000
47 -9.5766 2.00000
48 -9.5593 2.00000
49 -9.4869 2.00000
50 -9.3789 2.00000
51 -9.3477 2.00000
52 -9.2329 2.00000
53 -9.1123 2.00000
54 -9.0490 2.00000
55 -9.0017 2.00000
56 -8.9224 2.00000
57 -8.8586 2.00000
58 -8.7148 2.00000
59 -8.6020 2.00000
60 -8.5992 2.00000
61 -8.5417 2.00000
62 -8.3485 2.00000
63 -8.2324 2.00000
64 -8.2098 2.00000
65 -8.1185 2.00000
66 -7.9967 2.00000
67 -7.9191 2.00000
68 -7.8395 2.00000
69 -7.7880 2.00000
70 -7.7343 2.00000
71 -7.5597 2.00000
72 -7.5262 2.00000
73 -7.4396 2.00000
74 -7.3110 2.00000
75 -7.2698 2.00000
76 -7.1481 2.00000
77 -7.0334 2.00000
78 -6.9766 2.00000
79 -6.9566 2.00000
80 -6.8726 2.00000
81 -6.7787 2.00000
82 -6.6974 2.00000
83 -6.6367 2.00000
84 -6.4512 2.00000
85 -6.1087 2.00000
86 -6.0751 2.00000
87 -5.8490 2.00006
88 -5.7682 2.00054
89 -5.4394 2.06941
90 -5.4109 2.05327
91 -5.3699 1.98537
92 -5.3401 1.89136
93 -0.8436 -0.00000
94 -0.7262 -0.00000
95 -0.4332 -0.00000
96 -0.2747 -0.00000
97 -0.1921 -0.00000
98 -0.1136 -0.00000
99 -0.0083 -0.00000
100 0.0120 -0.00000
101 0.1820 0.00000
102 0.2210 0.00000
103 0.2518 0.00000
104 0.3550 0.00000
105 0.3736 0.00000
106 0.4297 0.00000
107 0.5091 0.00000
108 0.5653 0.00000
109 0.5870 0.00000
110 0.6174 0.00000
111 0.6685 0.00000
112 0.6731 0.00000
113 0.7026 0.00000
114 0.7327 0.00000
115 0.7787 0.00000
116 0.8013 0.00000
117 0.8059 0.00000
118 0.8414 0.00000
119 0.8481 0.00000
120 0.8965 0.00000
121 0.9042 0.00000
122 0.9412 0.00000
123 0.9899 0.00000
124 1.0404 0.00000
125 1.0710 0.00000
126 1.0839 0.00000
127 1.1198 0.00000
128 1.1371 0.00000
129 1.1675 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.428
-0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.001 0.005 -18.640 0.003
0.004 0.005 0.005 -0.001 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.099 0.203 -0.036 0.015 0.032 -0.006
-3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4711.13888 4869.29098 6010.24803 716.19553 -499.06352 1143.27925
Hartree 6668.06155 6986.74983 8292.64867 636.24103 -423.92137 1112.58275
E(xc) -724.32651 -724.86539 -724.73178 0.18625 -0.33822 -0.02460
Local -13366.81376-13844.93537-16276.15129 -1349.19588 902.01542 -2259.19778
n-local -65.83701 -60.88899 -62.14808 -1.25702 0.09829 -2.50758
augment 10.77555 10.00910 9.92896 -0.27922 1.39161 -0.00409
Kinetic 2750.93899 2743.07228 2728.02349 0.87356 21.21633 8.07860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2995569 -8.8048200 -9.4192523 2.7642470 1.3985369 2.2065495
in kB -0.5873861 -1.5674314 -1.6768125 0.4920904 0.2489671 0.3928093
external PRESSURE = -1.2772100 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.310E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.120E+01 0.138E+01 0.330E+01 0.207E-03 -.105E-03 0.211E-03
0.659E+02 0.184E+03 0.286E+02 -.656E+02 -.181E+03 -.283E+02 -.314E+00 -.310E+01 -.262E+00 0.229E-03 -.360E-05 0.169E-03
0.160E+03 0.112E+03 0.251E+02 -.159E+03 -.109E+03 -.248E+02 -.167E+01 -.260E+01 -.253E+00 0.141E-03 -.501E-05 0.224E-04
-.150E+03 -.383E+02 -.104E+03 0.148E+03 0.391E+02 0.102E+03 0.286E+01 -.577E+00 0.229E+01 -.843E-05 0.887E-04 0.455E-04
0.484E+02 -.896E+02 -.127E+03 -.444E+02 0.915E+02 0.127E+03 -.446E+01 -.234E+01 -.611E+00 -.280E-03 0.139E-03 0.202E-03
0.493E+02 -.157E+03 -.621E+02 -.472E+02 0.155E+03 0.609E+02 -.210E+01 0.164E+01 0.120E+01 -.145E-03 -.690E-04 0.159E-03
0.940E+02 0.556E+02 0.105E-01 -.960E+02 -.573E+02 -.148E+01 0.201E+01 0.170E+01 0.145E+01 0.238E-03 -.126E-03 0.233E-03
0.124E+03 0.233E+02 -.212E+02 -.124E+03 -.261E+02 0.229E+02 0.985E-01 0.285E+01 -.169E+01 0.124E-03 -.796E-04 0.816E-04
-.271E+01 -.160E+03 0.240E+02 0.396E+01 0.162E+03 -.257E+02 -.141E+01 -.239E+01 0.165E+01 0.105E-03 -.568E-03 0.571E-03
-.392E+02 0.110E+03 0.751E+02 0.402E+02 -.109E+03 -.763E+02 -.747E+00 -.390E+00 0.112E+01 -.106E-02 -.591E-03 0.231E-03
0.290E+02 0.168E+03 -.864E+02 -.293E+02 -.170E+03 0.872E+02 0.278E+00 0.166E+01 -.787E+00 -.602E-03 0.825E-03 0.600E-03
-.724E+02 -.530E+02 -.352E+02 0.710E+02 0.573E+02 0.382E+02 0.101E+01 -.429E+01 -.265E+01 -.175E-04 0.153E-03 -.816E-04
-.462E+02 -.966E+02 -.530E+02 0.447E+02 0.963E+02 0.557E+02 0.160E+01 0.487E+00 -.273E+01 -.705E-04 -.146E-04 0.107E-04
-.223E+03 0.107E+03 0.532E+02 0.225E+03 -.109E+03 -.546E+02 -.198E+01 0.216E+01 0.142E+01 0.326E-03 0.152E-03 -.179E-03
0.423E+02 0.111E+03 0.946E+02 -.442E+02 -.111E+03 -.963E+02 0.179E+01 0.451E+00 0.171E+01 -.510E-03 0.183E-05 -.202E-03
0.569E+02 0.123E+03 -.106E+03 -.585E+02 -.123E+03 0.109E+03 0.152E+01 -.578E-01 -.219E+01 -.529E-03 -.518E-04 0.109E-03
-.717E+02 -.642E+02 0.265E+03 0.108E+03 0.614E+02 -.275E+03 -.360E+02 0.281E+01 0.104E+02 0.180E-03 -.189E-03 0.137E-03
0.960E+02 -.563E+02 -.105E+03 -.102E+03 0.535E+02 0.123E+03 0.638E+01 0.284E+01 -.178E+02 0.720E-03 -.408E-03 0.733E-03
0.748E+02 -.112E+03 0.244E+03 -.409E+02 0.104E+03 -.242E+03 -.339E+02 0.851E+01 -.179E+01 0.263E-03 -.252E-03 -.100E-03
0.244E+03 -.228E+03 -.519E+02 -.228E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.860E+01 0.189E-03 -.181E-03 0.218E-03
-.404E+02 0.113E+02 0.303E+03 0.225E+02 -.400E+02 -.321E+03 0.179E+02 0.286E+02 0.177E+02 -.427E-04 0.127E-03 -.465E-03
-.232E+03 0.521E+02 -.763E+02 0.235E+03 -.517E+02 0.907E+02 -.277E+01 -.343E+00 -.144E+02 0.182E-03 0.424E-03 -.123E-03
-.933E+02 -.125E+03 0.257E+03 0.827E+02 0.922E+02 -.263E+03 0.106E+02 0.328E+02 0.563E+01 -.920E-04 -.190E-03 -.242E-03
-.318E+03 -.178E+03 -.262E+02 0.345E+03 0.165E+03 0.299E+01 -.265E+02 0.140E+02 0.232E+02 -.154E-03 -.181E-03 0.510E-04
0.181E+02 0.583E+02 -.213E+02 -.185E+02 -.589E+02 0.231E+02 0.365E+00 0.447E+00 -.196E+01 -.634E-03 -.218E-03 0.908E-03
0.108E+03 0.416E+02 -.211E+03 -.107E+03 -.563E+02 0.214E+03 -.119E+01 0.147E+02 -.290E+01 -.156E-04 -.218E-03 -.158E-03
0.434E+02 -.139E+03 0.110E+03 -.616E+02 0.143E+03 -.124E+03 0.198E+02 -.378E+01 0.138E+02 -.415E-03 -.580E-03 0.336E-03
-.599E+02 0.140E+03 0.242E+01 0.586E+02 -.141E+03 -.197E+01 0.123E+01 0.737E+00 -.431E+00 -.370E-03 0.182E-03 -.960E-04
-.837E+02 0.850E+02 -.218E+03 0.706E+02 -.902E+02 0.223E+03 0.131E+02 0.521E+01 -.549E+01 0.420E-04 0.891E-04 0.263E-03
-.806E+02 0.190E+03 0.104E+03 0.667E+02 -.191E+03 -.110E+03 0.139E+02 0.127E+01 0.603E+01 -.133E-03 -.104E-03 -.115E-03
0.459E+02 0.278E+02 -.720E+02 -.475E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 0.566E-04 -.104E-04 0.717E-04
0.112E+02 -.739E+02 -.428E+02 -.101E+02 0.787E+02 0.446E+02 -.114E+01 -.484E+01 -.178E+01 0.481E-04 -.447E-04 0.630E-04
0.474E+02 -.465E+02 0.779E+02 -.536E+02 0.499E+02 -.819E+02 0.614E+01 -.337E+01 0.395E+01 0.159E-04 -.164E-04 -.270E-04
0.287E+02 0.636E+02 -.495E+02 -.294E+02 -.659E+02 0.543E+02 0.716E+00 0.230E+01 -.481E+01 0.775E-04 0.184E-04 0.518E-04
-.338E+02 0.606E+02 0.342E+02 0.385E+02 -.625E+02 -.362E+02 -.465E+01 0.190E+01 0.196E+01 0.521E-04 0.456E-05 0.494E-04
0.513E+02 0.586E+02 0.413E+02 -.551E+02 -.603E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.614E-04 -.697E-05 0.161E-04
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.560E-04 -.453E-05 0.725E-05
0.582E+02 0.406E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.405E-04 0.179E-04 0.143E-04
0.455E+01 0.678E+02 0.278E+02 -.130E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.284E-04 0.188E-04 -.192E-05
0.660E+02 -.600E+02 0.935E+02 -.706E+02 0.640E+02 -.992E+02 0.459E+01 -.399E+01 0.567E+01 0.362E-04 -.300E-04 -.455E-04
0.115E+03 0.252E+00 -.451E+02 -.122E+03 -.213E+01 0.485E+02 0.737E+01 0.186E+01 -.337E+01 0.311E-04 -.126E-04 0.448E-04
-.587E+01 -.347E+02 0.510E+02 0.687E+01 0.356E+02 -.540E+02 -.111E+01 -.898E+00 0.291E+01 -.484E-04 -.871E-04 0.594E-04
0.126E+02 -.636E+02 -.290E+02 -.126E+02 0.661E+02 0.309E+02 0.594E-01 -.245E+01 -.191E+01 -.199E-04 -.161E-03 0.833E-04
-.551E+01 0.373E+02 -.102E+02 0.700E+01 -.389E+02 0.117E+02 -.157E+01 0.188E+01 -.167E+01 -.248E-03 0.115E-05 0.122E-04
-.330E+01 0.250E+02 0.595E+02 0.348E+01 -.262E+02 -.628E+02 -.388E+00 0.649E+00 0.307E+01 -.136E-03 -.535E-04 0.758E-05
0.292E+02 0.611E+02 -.243E+01 -.312E+02 -.633E+02 0.117E+01 0.195E+01 0.205E+01 0.130E+01 0.552E-04 0.181E-03 0.122E-03
-.130E+02 0.447E+02 -.346E+02 0.155E+02 -.462E+02 0.359E+02 -.249E+01 0.144E+01 -.121E+01 -.242E-03 0.162E-03 -.348E-04
0.886E+02 -.189E+02 -.273E+02 -.954E+02 0.212E+02 0.262E+02 0.679E+01 -.224E+01 0.114E+01 0.662E-03 -.232E-03 0.898E-04
-.170E+02 -.432E+02 -.807E+02 0.204E+02 0.475E+02 0.855E+02 -.341E+01 -.423E+01 -.477E+01 -.336E-03 -.414E-03 -.494E-03
-.428E+02 -.306E+02 0.546E+02 0.476E+02 0.317E+02 -.573E+02 -.576E+01 -.133E+01 0.254E+01 0.238E-03 0.415E-04 -.174E-03
0.971E+01 -.569E+02 -.615E+02 -.931E+01 0.602E+02 0.686E+02 -.713E+00 -.305E+01 -.654E+01 -.109E-03 0.812E-04 0.386E-03
-.224E+02 -.118E+02 -.869E+02 0.216E+02 0.118E+02 0.921E+02 0.863E+00 0.149E-02 -.523E+01 -.224E-04 0.240E-04 0.659E-04
-.979E+02 0.161E+02 -.728E+01 0.104E+03 -.179E+02 0.645E+01 -.502E+01 0.199E+01 0.896E+00 -.387E-06 0.347E-05 -.787E-05
-.392E+02 -.629E+02 0.786E+02 0.422E+02 0.698E+02 -.817E+02 -.310E+01 -.675E+01 0.310E+01 0.564E-05 0.415E-04 -.103E-03
0.145E+02 -.587E+01 -.855E+02 -.148E+02 0.499E+01 0.909E+02 0.869E+00 0.133E+01 -.518E+01 -.989E-04 0.153E-04 0.143E-03
0.259E+02 0.311E+02 -.157E+01 -.288E+02 -.361E+02 -.886E+00 0.188E+01 0.471E+01 0.216E+01 -.947E-04 -.323E-04 0.184E-04
0.416E+02 -.671E+02 -.700E+01 -.445E+02 0.712E+02 0.562E+01 0.285E+01 -.425E+01 0.154E+01 -.964E-04 0.682E-04 0.316E-04
0.103E+02 -.831E+02 0.142E+02 -.104E+02 0.880E+02 -.163E+02 0.178E+00 -.492E+01 0.212E+01 -.362E-04 -.653E-04 0.461E-04
0.311E+01 -.372E+02 -.737E+02 -.288E+01 0.378E+02 0.790E+02 -.219E+00 -.565E+00 -.532E+01 -.335E-04 -.132E-04 0.555E-04
0.612E+02 -.175E+02 0.121E+00 -.660E+02 0.152E+02 -.122E+01 0.476E+01 0.231E+01 0.110E+01 -.163E-04 0.191E-05 0.348E-04
-.366E+02 -.899E+02 0.874E+02 0.386E+02 0.962E+02 -.925E+02 -.203E+01 -.629E+01 0.503E+01 -.167E-04 -.392E-04 -.731E-04
-.388E+02 -.910E+02 -.713E+02 0.391E+02 0.971E+02 0.770E+02 -.339E+00 -.605E+01 -.572E+01 -.123E-04 -.335E-04 0.356E-04
-.495E+02 0.156E+02 0.526E+02 0.502E+02 -.158E+02 -.555E+02 -.720E+00 0.144E+00 0.299E+01 0.664E-04 0.531E-04 -.988E-04
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.272E+02 0.209E+02 -.245E+01 0.827E+00 -.172E+01 0.103E-03 0.134E-05 0.482E-05
0.351E+02 0.482E+02 0.188E+01 -.377E+02 -.496E+02 -.894E+00 0.263E+01 0.133E+01 -.980E+00 -.199E-03 -.269E-04 0.203E-05
0.429E+01 0.360E+01 0.555E+02 -.484E+01 -.181E+01 -.580E+02 0.551E+00 -.179E+01 0.249E+01 -.110E-03 0.738E-04 -.101E-03
0.293E+02 0.302E-01 -.332E+02 -.315E+02 0.199E+01 0.335E+02 0.232E+01 -.202E+01 -.234E+00 -.214E-03 0.595E-04 0.342E-04
0.153E+02 0.606E+02 -.261E+02 -.164E+02 -.634E+02 0.265E+02 0.112E+01 0.286E+01 -.389E+00 -.120E-03 -.676E-04 0.123E-04
-.312E+02 -.572E+02 -.573E+02 0.324E+02 0.641E+02 0.590E+02 -.126E+01 -.690E+01 -.171E+01 0.845E-05 0.181E-03 0.866E-04
-.785E+02 0.584E+02 -.463E+02 0.842E+02 -.627E+02 0.479E+02 -.570E+01 0.418E+01 -.154E+01 0.126E-03 -.782E-04 0.522E-04
-.720E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.155E+01 0.477E+01 0.339E-04 0.248E-04 -.552E-04
-.366E+02 0.845E+02 -.325E+02 0.386E+02 -.899E+02 0.368E+02 -.194E+01 0.539E+01 -.432E+01 -.123E-04 -.389E-04 0.288E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.506E+02 -.338E+02 -.334E-12 0.284E-12 -.220E-12 -.308E+02 0.506E+02 0.338E+02 -.255E-02 -.235E-02 0.405E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72079 10.50506 5.10749 -0.004144 0.000504 -0.004810
8.28078 7.90174 4.37573 -0.000305 -0.000340 0.005812
4.37406 9.07989 3.62663 0.000057 0.000580 -0.007457
19.14207 12.83279 7.07987 0.506703 0.196831 0.054965
16.43273 11.74448 7.30060 -0.402770 -0.433996 -0.234165
17.58728 15.55228 7.07954 -0.000386 -0.014012 0.001259
8.34042 9.76661 4.48225 -0.021869 -0.012755 -0.026559
5.32119 10.67393 3.89288 -0.002168 0.010584 0.007092
11.07995 10.75422 5.61594 -0.157952 -0.025110 -0.046180
13.65759 9.40766 5.55324 0.227504 0.486479 -0.059948
11.50354 8.39798 7.49974 -0.037281 -0.133767 -0.026855
18.02375 11.56710 6.39186 -0.389323 -0.010898 0.361293
19.01920 14.54862 6.40647 0.070863 0.145451 -0.039616
18.81078 8.47631 6.30904 0.088596 -0.105928 -0.039792
16.86593 6.45141 5.25418 -0.071788 0.034162 -0.005993
16.71275 7.36909 8.18195 0.003346 0.003750 0.025649
8.71587 10.42466 3.01273 0.004140 -0.011330 -0.008471
9.53416 10.17487 5.54624 -0.104303 0.042319 0.036032
6.05578 11.19508 2.47997 -0.000610 0.000448 0.008194
4.25949 11.89495 4.29787 0.002453 0.005615 -0.001824
17.80268 11.70819 4.75164 0.009454 -0.042343 0.297415
18.49932 10.03260 6.72173 0.232493 0.089372 -0.008751
18.88704 14.32629 4.75045 0.009914 0.004117 -0.004950
20.44173 15.37625 6.64292 0.077927 0.115197 -0.028317
12.08337 9.47549 6.26099 -0.070519 -0.110127 -0.248611
10.63925 9.16497 8.77053 -0.061240 -0.009074 0.102996
14.02244 11.11833 5.43023 1.566922 -0.113510 -0.187632
17.45025 7.43899 6.58257 -0.022933 -0.015572 0.024093
17.77426 7.74643 9.47901 -0.022794 -0.015012 -0.001671
17.91311 5.19922 4.69202 0.022359 -0.012765 -0.002147
6.37337 9.93235 5.98465 -0.002761 0.002180 0.000526
6.95731 11.52152 5.47024 -0.002329 -0.003823 -0.005383
7.95144 10.82899 2.55202 -0.010148 0.003019 -0.006476
8.12597 7.44111 5.36283 -0.004731 -0.003603 0.008380
9.23208 7.51988 3.97475 -0.000230 0.002331 -0.001630
7.47741 7.55944 3.70562 -0.000095 0.004301 -0.001813
3.57854 9.20433 2.87584 0.001975 -0.001078 0.001458
3.90829 8.72560 4.55991 -0.001365 0.004712 -0.003716
5.04635 8.28374 3.27287 -0.004080 -0.005730 -0.002318
5.49986 11.65366 1.83083 -0.012513 0.008916 -0.006981
3.40836 11.64841 4.68928 -0.010590 -0.014604 0.008516
11.56686 11.14622 4.27261 -0.109788 -0.031556 -0.078274
11.05123 11.92295 6.53709 0.017133 0.054819 0.041250
14.46996 8.45220 6.39707 -0.077564 0.262523 -0.200463
13.81769 9.05526 4.12761 -0.213112 -0.488379 -0.270966
10.56837 7.41991 6.88788 -0.086497 -0.123242 0.037436
12.69939 7.72099 8.07573 -0.008923 -0.009494 0.017084
9.69152 9.49100 8.60550 -0.074155 0.021201 0.003264
11.11890 9.77012 9.42999 0.028818 0.048029 0.062571
14.97131 11.31899 5.02151 -1.024079 -0.201649 -0.150068
14.12459 11.53038 6.35115 -0.310850 0.275971 0.475646
18.96018 12.83813 8.16741 0.121245 -0.003541 -0.032488
20.14559 12.44936 6.89630 0.645976 0.171797 0.073695
18.18732 12.53774 4.39780 -0.063355 0.082584 -0.052847
16.28288 11.49685 8.35825 0.540121 0.461078 0.198508
16.05624 10.83161 6.84372 -1.033348 -0.275093 -0.290764
15.83792 12.61483 6.98041 -0.008049 -0.181416 0.164167
17.56400 16.56191 6.63835 0.017906 -0.034767 0.004410
17.64765 15.66427 8.17390 0.009518 -0.004192 -0.010659
16.62383 15.07189 6.85260 0.001506 -0.006903 -0.002311
19.12467 15.07634 4.18245 -0.009024 -0.005923 -0.017716
20.45231 16.07476 7.31355 0.009011 0.041785 0.010933
19.15476 8.38200 4.85730 0.004751 -0.018762 -0.006414
19.98551 8.07661 7.13198 0.036202 -0.036846 0.012082
15.61093 5.81408 5.74620 0.014268 -0.007715 0.002159
16.61745 7.31175 4.06309 0.006492 -0.001972 0.002615
15.60464 8.36013 8.29504 0.035054 -0.008118 0.040212
16.19206 5.98233 8.35558 0.011508 -0.008164 -0.005834
17.96188 8.71777 9.70867 0.011878 0.032382 0.018707
18.58037 7.16537 9.68374 0.091830 -0.042876 0.035727
18.65150 5.42225 4.02876 0.002582 -0.010585 -0.003203
18.19828 4.44358 5.31076 0.007465 -0.016468 -0.010077
-----------------------------------------------------------------------------------
total drift: -0.002695 -0.012633 -0.028545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6212829383 eV
energy without entropy= -382.6724526348 energy(sigma->0) = -382.63833950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.676 1.522 0.014 2.212
5 0.675 1.525 0.018 2.219
6 0.671 1.503 0.017 2.192
7 0.667 0.961 0.335 1.962
8 0.672 0.958 0.318 1.948
9 0.680 0.962 0.267 1.909
10 0.685 0.990 0.234 1.909
11 0.680 0.992 0.242 1.915
12 0.668 0.986 0.356 2.010
13 0.673 0.963 0.321 1.957
14 0.674 0.970 0.278 1.921
15 0.679 0.981 0.236 1.897
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.245 2.943 0.010 4.199
22 1.234 2.984 0.004 4.222
23 1.242 2.953 0.010 4.204
24 1.245 2.947 0.010 4.202
25 0.975 2.207 0.006 3.188
26 0.963 2.240 0.014 3.217
27 0.988 2.183 0.016 3.187
28 0.975 2.195 0.006 3.176
29 0.961 2.244 0.014 3.219
30 0.964 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.153 0.001 0.000 0.154
46 0.153 0.001 0.000 0.154
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 0.166
50 0.154 0.003 0.000 0.157
51 0.165 0.004 0.000 0.169
52 0.159 0.002 0.000 0.161
53 0.161 0.002 0.000 0.164
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.165 0.002 0.000 0.168
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.16 55.85 3.07 92.08
total amount of memory used by VASP MPI-rank0 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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): 708.114
User time (sec): 629.746
System time (sec): 78.367
Elapsed time (sec): 708.298
Maximum memory used (kb): 1304672.
Average memory used (kb): N/A
Minor page faults: 434400
Major page faults: 0
Voluntary context switches: 11298