iterations/neb0_image08_iter54_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 09:23:11
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 0.341- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.277 0.395 0.294- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.147 0.454 0.243- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.644 0.471- 53 1.09 52 1.11 12 1.84 13 1.88
5 0.564 0.583 0.520- 55 1.08 56 1.10 57 1.19 12 1.84
6 0.586 0.777 0.470- 59 1.11 60 1.11 58 1.11 13 1.91
7 0.278 0.488 0.300- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.366 0.536 0.374- 42 1.49 43 1.52 18 1.62 25 1.75
10 0.446 0.467 0.347- 44 1.52 45 1.54 25 1.72 27 1.87
11 0.383 0.418 0.500- 46 1.48 47 1.49 26 1.74 25 1.74
12 0.609 0.580 0.438- 22 1.63 21 1.67 4 1.84 5 1.84
13 0.637 0.729 0.425- 24 1.67 23 1.68 4 1.88 6 1.91
14 0.628 0.423 0.419- 63 1.48 64 1.49 22 1.66 28 1.74
15 0.561 0.323 0.349- 66 1.48 65 1.49 30 1.74 28 1.79
16 0.557 0.368 0.545- 68 1.49 67 1.50 29 1.71 28 1.75
17 0.291 0.519 0.201- 33 0.98 7 1.65
18 0.315 0.512 0.374- 9 1.62 7 1.64
19 0.203 0.561 0.167- 40 0.97 8 1.68
20 0.143 0.594 0.289- 41 0.97 8 1.67
21 0.588 0.589 0.335- 54 0.97 12 1.67
22 0.625 0.503 0.447- 12 1.63 14 1.66
23 0.630 0.717 0.315- 61 0.97 13 1.68
24 0.682 0.778 0.437- 62 0.97 13 1.67
25 0.398 0.468 0.410- 10 1.72 11 1.74 9 1.75
26 0.355 0.457 0.587- 48 1.01 49 1.01 11 1.74
27 0.444 0.557 0.315- 50 1.09 51 1.14 10 1.87
28 0.581 0.373 0.439- 14 1.74 16 1.75 15 1.79
29 0.593 0.386 0.630- 69 1.03 70 1.03 16 1.71
30 0.596 0.260 0.310- 72 1.01 71 1.01 15 1.74
31 0.213 0.497 0.400- 1 1.10
32 0.233 0.576 0.365- 1 1.10
33 0.266 0.541 0.171- 17 0.98
34 0.272 0.371 0.359- 2 1.10
35 0.309 0.375 0.267- 2 1.10
36 0.250 0.378 0.249- 2 1.10
37 0.120 0.460 0.193- 3 1.10
38 0.131 0.437 0.305- 3 1.10
39 0.169 0.414 0.220- 3 1.10
40 0.184 0.583 0.124- 19 0.97
41 0.114 0.581 0.315- 20 0.97
42 0.381 0.556 0.283- 9 1.49
43 0.370 0.595 0.437- 9 1.52
44 0.482 0.441 0.410- 10 1.52
45 0.453 0.427 0.261- 10 1.54
46 0.351 0.366 0.466- 11 1.48
47 0.423 0.386 0.539- 11 1.49
48 0.324 0.475 0.576- 26 1.01
49 0.371 0.488 0.630- 26 1.01
50 0.480 0.567 0.318- 27 1.09
51 0.425 0.589 0.365- 27 1.14
52 0.640 0.645 0.542- 4 1.11
53 0.686 0.635 0.466- 4 1.09
54 0.601 0.624 0.298- 21 0.97
55 0.566 0.595 0.589- 5 1.08
56 0.559 0.529 0.509- 5 1.10
57 0.535 0.615 0.486- 5 1.19
58 0.585 0.827 0.440- 6 1.11
59 0.588 0.783 0.543- 6 1.11
60 0.554 0.753 0.455- 6 1.11
61 0.636 0.754 0.275- 23 0.97
62 0.682 0.808 0.487- 24 0.97
63 0.638 0.418 0.322- 14 1.48
64 0.667 0.401 0.474- 14 1.49
65 0.519 0.291 0.382- 15 1.49
66 0.553 0.366 0.270- 15 1.48
67 0.520 0.418 0.558- 16 1.50
68 0.539 0.299 0.556- 16 1.49
69 0.598 0.436 0.647- 29 1.03
70 0.620 0.358 0.646- 29 1.03
71 0.620 0.271 0.266- 30 1.01
72 0.605 0.222 0.351- 30 1.01
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)
0.224248330 0.525191650 0.341455600
0.276881350 0.394545600 0.293647800
0.146776170 0.453952730 0.243009520
0.650344610 0.644058480 0.471413200
0.563730990 0.582705190 0.519617960
0.586411790 0.776529310 0.469756530
0.277758620 0.487891480 0.299789540
0.178142730 0.533734000 0.260853340
0.366240460 0.535658480 0.373892530
0.446000040 0.467219390 0.347212140
0.382652610 0.417582160 0.500164200
0.609404540 0.580496760 0.437661500
0.637080470 0.729256710 0.425020870
0.627976010 0.422661250 0.418991110
0.561029360 0.322843510 0.348698050
0.556863790 0.367555160 0.544805000
0.290931710 0.519009890 0.201016000
0.314683420 0.511949500 0.374089130
0.202768490 0.560910250 0.167385960
0.142675660 0.594231370 0.289319170
0.588284650 0.589442270 0.335117920
0.624697370 0.502683240 0.447491050
0.630447460 0.717350590 0.314976170
0.682236570 0.777564110 0.437385090
0.397883280 0.467529050 0.409809160
0.354900770 0.457396040 0.587366230
0.444070950 0.557320930 0.314744970
0.581275500 0.373456580 0.438795650
0.592616110 0.386395370 0.630041810
0.595747850 0.259604130 0.310434100
0.213329540 0.496589940 0.400285980
0.233227110 0.575594380 0.365377510
0.265966890 0.541321780 0.170676480
0.271584100 0.371320170 0.359312390
0.308605130 0.375387850 0.266918800
0.250138050 0.377693440 0.248660240
0.120252180 0.460405110 0.193100710
0.131199330 0.436786160 0.305386570
0.168888340 0.413689990 0.219738250
0.183882580 0.582852130 0.123704700
0.114357720 0.580914090 0.314978870
0.380998780 0.556041530 0.283054510
0.370088330 0.594747420 0.436919510
0.482076760 0.441212500 0.409568580
0.453355080 0.427183510 0.260651560
0.351435040 0.366490480 0.465908880
0.423472730 0.386331210 0.539144580
0.323816660 0.474804110 0.576462100
0.370755300 0.488313160 0.630257370
0.479883520 0.566682620 0.318275310
0.425315410 0.588950620 0.365217340
0.640068780 0.645099920 0.542201400
0.686217180 0.635163880 0.466122000
0.600729270 0.624299400 0.297545520
0.565887830 0.594936890 0.589341350
0.558711420 0.528862960 0.508598950
0.535070730 0.615338990 0.485767720
0.584964330 0.827276750 0.440453910
0.587710750 0.783238200 0.542860840
0.553883030 0.753171310 0.454595260
0.636192670 0.754236830 0.274558830
0.681754940 0.808105380 0.487476530
0.637613410 0.417634110 0.322237740
0.666620160 0.400706690 0.474406410
0.519457720 0.290560150 0.382131120
0.552849620 0.365753050 0.270284790
0.520329080 0.417980750 0.557805110
0.539005220 0.298543450 0.555803150
0.597789020 0.435556750 0.647028320
0.620252810 0.358106980 0.645900900
0.620146570 0.271140740 0.266484880
0.605033090 0.221552330 0.350641810
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)
0.22424833 0.52519165 0.34145560
0.27688135 0.39454560 0.29364780
0.14677617 0.45395273 0.24300952
0.65034461 0.64405848 0.47141320
0.56373099 0.58270519 0.51961796
0.58641179 0.77652931 0.46975653
0.27775862 0.48789148 0.29978954
0.17814273 0.53373400 0.26085334
0.36624046 0.53565848 0.37389253
0.44600004 0.46721939 0.34721214
0.38265261 0.41758216 0.50016420
0.60940454 0.58049676 0.43766150
0.63708047 0.72925671 0.42502087
0.62797601 0.42266125 0.41899111
0.56102936 0.32284351 0.34869805
0.55686379 0.36755516 0.54480500
0.29093171 0.51900989 0.20101600
0.31468342 0.51194950 0.37408913
0.20276849 0.56091025 0.16738596
0.14267566 0.59423137 0.28931917
0.58828465 0.58944227 0.33511792
0.62469737 0.50268324 0.44749105
0.63044746 0.71735059 0.31497617
0.68223657 0.77756411 0.43738509
0.39788328 0.46752905 0.40980916
0.35490077 0.45739604 0.58736623
0.44407095 0.55732093 0.31474497
0.58127550 0.37345658 0.43879565
0.59261611 0.38639537 0.63004181
0.59574785 0.25960413 0.31043410
0.21332954 0.49658994 0.40028598
0.23322711 0.57559438 0.36537751
0.26596689 0.54132178 0.17067648
0.27158410 0.37132017 0.35931239
0.30860513 0.37538785 0.26691880
0.25013805 0.37769344 0.24866024
0.12025218 0.46040511 0.19310071
0.13119933 0.43678616 0.30538657
0.16888834 0.41368999 0.21973825
0.18388258 0.58285213 0.12370470
0.11435772 0.58091409 0.31497887
0.38099878 0.55604153 0.28305451
0.37008833 0.59474742 0.43691951
0.48207676 0.44121250 0.40956858
0.45335508 0.42718351 0.26065156
0.35143504 0.36649048 0.46590888
0.42347273 0.38633121 0.53914458
0.32381666 0.47480411 0.57646210
0.37075530 0.48831316 0.63025737
0.47988352 0.56668262 0.31827531
0.42531541 0.58895062 0.36521734
0.64006878 0.64509992 0.54220140
0.68621718 0.63516388 0.46612200
0.60072927 0.62429940 0.29754552
0.56588783 0.59493689 0.58934135
0.55871142 0.52886296 0.50859895
0.53507073 0.61533899 0.48576772
0.58496433 0.82727675 0.44045391
0.58771075 0.78323820 0.54286084
0.55388303 0.75317131 0.45459526
0.63619267 0.75423683 0.27455883
0.68175494 0.80810538 0.48747653
0.63761341 0.41763411 0.32223774
0.66662016 0.40070669 0.47440641
0.51945772 0.29056015 0.38213112
0.55284962 0.36575305 0.27028479
0.52032908 0.41798075 0.55780511
0.53900522 0.29854345 0.55580315
0.59778902 0.43555675 0.64702832
0.62025281 0.35810698 0.64590090
0.62014657 0.27114074 0.26648488
0.60503309 0.22155233 0.35064181
position of ions in cartesian coordinates (Angst):
6.72744990 10.50383300 5.12183400
8.30644050 7.89091200 4.40471700
4.40328510 9.07905460 3.64514280
19.51033830 12.88116960 7.07119800
16.91192970 11.65410380 7.79426940
17.59235370 15.53058620 7.04634795
8.33275860 9.75782960 4.49684310
5.34428190 10.67468000 3.91280010
10.98721380 10.71316960 5.60838795
13.38000120 9.34438780 5.20818210
11.47957830 8.35164320 7.50246300
18.28213620 11.60993520 6.56492250
19.11241410 14.58513420 6.37531305
18.83928030 8.45322500 6.28486665
16.83088080 6.45687020 5.23047075
16.70591370 7.35110320 8.17207500
8.72795130 10.38019780 3.01524000
9.44050260 10.23899000 5.61133695
6.08305470 11.21820500 2.51078940
4.28026980 11.88462740 4.33978755
17.64853950 11.78884540 5.02676880
18.74092110 10.05366480 6.71236575
18.91342380 14.34701180 4.72464255
20.46709710 15.55128220 6.56077635
11.93649840 9.35058100 6.14713740
10.64702310 9.14792080 8.81049345
13.32212850 11.14641860 4.72117455
17.43826500 7.46913160 6.58193475
17.77848330 7.72790740 9.45062715
17.87243550 5.19208260 4.65651150
6.39988620 9.93179880 6.00428970
6.99681330 11.51188760 5.48066265
7.97900670 10.82643560 2.56014720
8.14752300 7.42640340 5.38968585
9.25815390 7.50775700 4.00378200
7.50414150 7.55386880 3.72990360
3.60756540 9.20810220 2.89651065
3.93597990 8.73572320 4.58079855
5.06665020 8.27379980 3.29607375
5.51647740 11.65704260 1.85557050
3.43073160 11.61828180 4.72468305
11.42996340 11.12083060 4.24581765
11.10264990 11.89494840 6.55379265
14.46230280 8.82425000 6.14352870
13.60065240 8.54367020 3.90977340
10.54305120 7.32980960 6.98863320
12.70418190 7.72662420 8.08716870
9.71449980 9.49608220 8.64693150
11.12265900 9.76626320 9.45386055
14.39650560 11.33365240 4.77412965
12.75946230 11.77901240 5.47826010
19.20206340 12.90199840 8.13302100
20.58651540 12.70327760 6.99183000
18.02187810 12.48598800 4.46318280
16.97663490 11.89873780 8.84012025
16.76134260 10.57725920 7.62898425
16.05212190 12.30677980 7.28651580
17.54892990 16.54553500 6.60680865
17.63132250 15.66476400 8.14291260
16.61649090 15.06342620 6.81892890
19.08578010 15.08473660 4.11838245
20.45264820 16.16210760 7.31214795
19.12840230 8.35268220 4.83356610
19.99860480 8.01413380 7.11609615
15.58373160 5.81120300 5.73196680
16.58548860 7.31506100 4.05427185
15.60987240 8.35961500 8.36707665
16.17015660 5.97086900 8.33704725
17.93367060 8.71113500 9.70542480
18.60758430 7.16213960 9.68851350
18.60439710 5.42281480 3.99727320
18.15099270 4.43104660 5.25962715
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2389
Maximum index for augmentation-charges 1422 (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) : 0.1443725E+04 (-0.4420745E+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 = 15235.19699201
-Hartree energ DENC = -20759.10465359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08850045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01483154
eigenvalues EBANDS = -1102.32059341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.72502918 eV
energy without entropy = 1443.71019765 energy(sigma->0) = 1443.72008534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1212434E+04 (-0.1137331E+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 = 15235.19699201
-Hartree energ DENC = -20759.10465359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08850045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06232966
eigenvalues EBANDS = -2314.80223076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.29088996 eV
energy without entropy = 231.22856030 energy(sigma->0) = 231.27011340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5916678E+03 (-0.5883046E+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 = 15235.19699201
-Hartree energ DENC = -20759.10465359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08850045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01275054
eigenvalues EBANDS = -2906.42043274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.37689115 eV
energy without entropy = -360.38964168 energy(sigma->0) = -360.38114133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6935232E+02 (-0.6907553E+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 = 15235.19699201
-Hartree energ DENC = -20759.10465359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08850045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -2975.77159808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.72921042 eV
energy without entropy = -429.74080702 energy(sigma->0) = -429.73307595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1574104E+01 (-0.1570731E+01)
number of electron 183.9999893 magnetization
augmentation part 8.2351060 magnetization
Broyden mixing:
rms(total) = 0.42368E+01 rms(broyden)= 0.42343E+01
rms(prec ) = 0.43961E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -20759.10465359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08850045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -2977.34570198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.30331430 eV
energy without entropy = -431.31491092 energy(sigma->0) = -431.30717984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4521711E+02 (-0.1477761E+02)
number of electron 183.9999916 magnetization
augmentation part 6.3278543 magnetization
Broyden mixing:
rms(total) = 0.20688E+01 rms(broyden)= 0.20680E+01
rms(prec ) = 0.21063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21184.58922876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09465641
PAW double counting = 10084.22952568 -9938.66516358
entropy T*S EENTRO = 0.03019554
eigenvalues EBANDS = -2526.62488630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.08620340 eV
energy without entropy = -386.11639894 energy(sigma->0) = -386.09626858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3365814E+01 (-0.1240176E+01)
number of electron 183.9999919 magnetization
augmentation part 6.0473531 magnetization
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.2802 1.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21323.13513554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.99222122
PAW double counting = 14901.87923511 -14756.98230746
entropy T*S EENTRO = 0.04404423
eigenvalues EBANDS = -2391.95714502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72038986 eV
energy without entropy = -382.76443409 energy(sigma->0) = -382.73507127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1409350E+01 (-0.2922759E+00)
number of electron 183.9999918 magnetization
augmentation part 6.1388841 magnetization
Broyden mixing:
rms(total) = 0.43471E+00 rms(broyden)= 0.43465E+00
rms(prec ) = 0.45325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
2.2419 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21397.85141424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.89844387
PAW double counting = 17071.51331873 -16926.81608273
entropy T*S EENTRO = 0.01847756
eigenvalues EBANDS = -2319.51248099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31104018 eV
energy without entropy = -381.32951774 energy(sigma->0) = -381.31719937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5662155E+00 (-0.6592781E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1138683 magnetization
Broyden mixing:
rms(total) = 0.95651E-01 rms(broyden)= 0.95595E-01
rms(prec ) = 0.11616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.2890 1.0173 1.0173 1.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21480.05832200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.93421789
PAW double counting = 18721.77563092 -18577.36200747
entropy T*S EENTRO = 0.01264504
eigenvalues EBANDS = -2240.48568663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.74482464 eV
energy without entropy = -380.75746969 energy(sigma->0) = -380.74903966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6419242E-01 (-0.1132650E-01)
number of electron 183.9999918 magnetization
augmentation part 6.0992875 magnetization
Broyden mixing:
rms(total) = 0.68773E-01 rms(broyden)= 0.68754E-01
rms(prec ) = 0.85488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.1796 1.6145 1.1145 1.1145 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21504.38255849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60154039
PAW double counting = 18829.00223142 -18684.55574863
entropy T*S EENTRO = 0.01247372
eigenvalues EBANDS = -2216.79726824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.68063222 eV
energy without entropy = -380.69310594 energy(sigma->0) = -380.68479013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3413837E-01 (-0.1826495E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1007453 magnetization
Broyden mixing:
rms(total) = 0.34870E-01 rms(broyden)= 0.34864E-01
rms(prec ) = 0.52227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.3965 2.3965 1.0043 1.0043 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21524.44713862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90347282
PAW double counting = 18802.12555924 -18657.59535729
entropy T*S EENTRO = 0.01201716
eigenvalues EBANDS = -2197.08374476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64649385 eV
energy without entropy = -380.65851101 energy(sigma->0) = -380.65049957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2310088E-01 (-0.1835766E-02)
number of electron 183.9999918 magnetization
augmentation part 6.0965508 magnetization
Broyden mixing:
rms(total) = 0.19057E-01 rms(broyden)= 0.19052E-01
rms(prec ) = 0.32194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
3.0081 2.5196 0.9534 1.1461 1.1461 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21549.67971095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35524784
PAW double counting = 18801.00618328 -18656.42866330
entropy T*S EENTRO = 0.01183388
eigenvalues EBANDS = -2172.32698133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62339297 eV
energy without entropy = -380.63522685 energy(sigma->0) = -380.62733760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1284568E-02 (-0.1685160E-02)
number of electron 183.9999918 magnetization
augmentation part 6.0932205 magnetization
Broyden mixing:
rms(total) = 0.14098E-01 rms(broyden)= 0.14090E-01
rms(prec ) = 0.21512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
3.2741 2.4934 1.3314 1.3314 1.0170 1.0170 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21568.48074242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58000453
PAW double counting = 18767.92182572 -18623.31818559
entropy T*S EENTRO = 0.01178073
eigenvalues EBANDS = -2153.77805811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62467754 eV
energy without entropy = -380.63645827 energy(sigma->0) = -380.62860445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1209364E-01 (-0.6172090E-03)
number of electron 183.9999918 magnetization
augmentation part 6.0929485 magnetization
Broyden mixing:
rms(total) = 0.10579E-01 rms(broyden)= 0.10573E-01
rms(prec ) = 0.15033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
3.9643 2.4793 2.0090 0.9757 0.9757 1.1493 1.1493 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21579.32786697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65943348
PAW double counting = 18752.93307015 -18608.32320782
entropy T*S EENTRO = 0.01175309
eigenvalues EBANDS = -2143.02865071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63677117 eV
energy without entropy = -380.64852426 energy(sigma->0) = -380.64068887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1047958E-01 (-0.3038773E-03)
number of electron 183.9999918 magnetization
augmentation part 6.0925903 magnetization
Broyden mixing:
rms(total) = 0.50787E-02 rms(broyden)= 0.50760E-02
rms(prec ) = 0.78433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
5.4794 2.5995 2.4366 1.0768 1.0768 1.0778 0.9893 0.9893 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21588.79105681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72482474
PAW double counting = 18746.30557908 -18601.69147289
entropy T*S EENTRO = 0.01172029
eigenvalues EBANDS = -2133.64554277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64725076 eV
energy without entropy = -380.65897105 energy(sigma->0) = -380.65115752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8468576E-02 (-0.1366191E-03)
number of electron 183.9999918 magnetization
augmentation part 6.0929076 magnetization
Broyden mixing:
rms(total) = 0.48409E-02 rms(broyden)= 0.48394E-02
rms(prec ) = 0.61041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
5.7993 2.7137 2.4090 1.1010 1.1010 1.1208 1.1208 1.1867 1.0030 1.0030
0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21593.44471610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73833565
PAW double counting = 18745.05362994 -18600.43639671
entropy T*S EENTRO = 0.01170988
eigenvalues EBANDS = -2129.01697959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65571933 eV
energy without entropy = -380.66742921 energy(sigma->0) = -380.65962263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6930438E-02 (-0.5926350E-04)
number of electron 183.9999918 magnetization
augmentation part 6.0931174 magnetization
Broyden mixing:
rms(total) = 0.38015E-02 rms(broyden)= 0.38000E-02
rms(prec ) = 0.47070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
5.8894 2.8265 2.4436 1.3350 1.3350 1.0534 1.0534 1.1150 0.9636 0.9636
0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21594.46195940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72805167
PAW double counting = 18749.46925976 -18604.85129239
entropy T*S EENTRO = 0.01171503
eigenvalues EBANDS = -2127.99712204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66264977 eV
energy without entropy = -380.67436480 energy(sigma->0) = -380.66655478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5906337E-02 (-0.2620461E-04)
number of electron 183.9999918 magnetization
augmentation part 6.0926080 magnetization
Broyden mixing:
rms(total) = 0.19878E-02 rms(broyden)= 0.19875E-02
rms(prec ) = 0.27863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.1021 3.4852 2.4004 2.4004 1.0136 1.0136 1.1903 1.1903 0.9181 0.9500
0.9500 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21595.32538773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72612133
PAW double counting = 18757.07346803 -18612.45671375
entropy T*S EENTRO = 0.01171298
eigenvalues EBANDS = -2127.13645458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66855611 eV
energy without entropy = -380.68026909 energy(sigma->0) = -380.67246043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5801959E-02 (-0.3763617E-04)
number of electron 183.9999918 magnetization
augmentation part 6.0925292 magnetization
Broyden mixing:
rms(total) = 0.13403E-02 rms(broyden)= 0.13400E-02
rms(prec ) = 0.16856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
7.1898 3.7891 2.4202 2.4202 1.0282 1.0282 1.1860 1.1860 1.0600 1.0600
1.1843 0.8956 0.9544 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.24585957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71532804
PAW double counting = 18761.31341698 -18616.69557657
entropy T*S EENTRO = 0.01171244
eigenvalues EBANDS = -2126.21207699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67435807 eV
energy without entropy = -380.68607050 energy(sigma->0) = -380.67826221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583837E-02 (-0.6700002E-05)
number of electron 183.9999918 magnetization
augmentation part 6.0924281 magnetization
Broyden mixing:
rms(total) = 0.90367E-03 rms(broyden)= 0.90348E-03
rms(prec ) = 0.11657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
7.6752 4.0193 2.4608 2.4608 1.6351 1.0173 1.0173 1.2758 1.0867 1.0867
1.1148 1.1148 0.9121 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.45942888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71527430
PAW double counting = 18760.60075445 -18615.98310617
entropy T*S EENTRO = 0.01171304
eigenvalues EBANDS = -2125.99984624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67594190 eV
energy without entropy = -380.68765494 energy(sigma->0) = -380.67984625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1394719E-02 (-0.5138898E-05)
number of electron 183.9999918 magnetization
augmentation part 6.0924782 magnetization
Broyden mixing:
rms(total) = 0.48213E-03 rms(broyden)= 0.48200E-03
rms(prec ) = 0.65179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
8.1550 4.7785 2.7191 2.4983 1.9497 1.0077 1.0077 1.1483 1.1483 1.2165
1.0722 1.0722 1.0830 0.8792 0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.56949401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71222078
PAW double counting = 18758.26695071 -18613.64938251
entropy T*S EENTRO = 0.01171274
eigenvalues EBANDS = -2125.88804194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67733662 eV
energy without entropy = -380.68904937 energy(sigma->0) = -380.68124087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5964803E-03 (-0.2410251E-05)
number of electron 183.9999918 magnetization
augmentation part 6.0925004 magnetization
Broyden mixing:
rms(total) = 0.32132E-03 rms(broyden)= 0.32119E-03
rms(prec ) = 0.42235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
8.4165 5.0696 2.6978 2.5693 1.7888 1.0171 1.0171 1.3823 1.3823 1.1821
1.1821 1.0646 1.0646 0.9417 0.9417 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.64601371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71198100
PAW double counting = 18758.42688179 -18613.80936503
entropy T*S EENTRO = 0.01171254
eigenvalues EBANDS = -2125.81182729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67793310 eV
energy without entropy = -380.68964564 energy(sigma->0) = -380.68183728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2271191E-03 (-0.6886109E-06)
number of electron 183.9999918 magnetization
augmentation part 6.0924956 magnetization
Broyden mixing:
rms(total) = 0.25281E-03 rms(broyden)= 0.25273E-03
rms(prec ) = 0.31837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
8.4330 5.4985 2.9341 2.5766 2.0843 1.5333 1.5333 1.0116 1.0116 1.1819
1.1819 1.0633 1.0633 1.0904 1.0592 0.8967 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.66636288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71165230
PAW double counting = 18758.65446206 -18614.03695519
entropy T*S EENTRO = 0.01171287
eigenvalues EBANDS = -2125.79136699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67816022 eV
energy without entropy = -380.68987309 energy(sigma->0) = -380.68206451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1520077E-03 (-0.5176445E-06)
number of electron 183.9999918 magnetization
augmentation part 6.0924852 magnetization
Broyden mixing:
rms(total) = 0.15135E-03 rms(broyden)= 0.15129E-03
rms(prec ) = 0.19312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
8.4847 5.7097 3.1611 2.5516 2.3163 1.7015 1.7015 1.0153 1.0153 1.1238
1.1238 1.0790 1.0790 1.1896 1.1896 0.9626 0.8906 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.67238846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71161916
PAW double counting = 18758.52027719 -18613.90279587
entropy T*S EENTRO = 0.01171331
eigenvalues EBANDS = -2125.78543517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67831223 eV
energy without entropy = -380.69002554 energy(sigma->0) = -380.68221667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6534466E-04 (-0.3005728E-06)
number of electron 183.9999918 magnetization
augmentation part 6.0924747 magnetization
Broyden mixing:
rms(total) = 0.15328E-03 rms(broyden)= 0.15322E-03
rms(prec ) = 0.17453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
8.4557 6.0613 3.5168 2.5515 2.3399 1.7373 1.7373 1.0142 1.0142 1.5124
1.3858 1.1692 1.1692 1.0737 1.0737 1.0155 0.9406 0.9406 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.68545242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71170130
PAW double counting = 18758.38596808 -18613.76848906
entropy T*S EENTRO = 0.01171338
eigenvalues EBANDS = -2125.77251645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67837757 eV
energy without entropy = -380.69009095 energy(sigma->0) = -380.68228203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3329627E-04 (-0.1436179E-06)
number of electron 183.9999918 magnetization
augmentation part 6.0924769 magnetization
Broyden mixing:
rms(total) = 0.10697E-03 rms(broyden)= 0.10695E-03
rms(prec ) = 0.12062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
8.6611 6.3071 3.9035 2.5875 2.4708 1.6299 1.6299 1.8636 1.0168 1.0168
1.1264 1.1264 1.1875 1.1875 1.0749 1.0749 1.0100 1.0100 0.9327 0.9327
0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.69506375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71175614
PAW double counting = 18758.31277601 -18613.69528637
entropy T*S EENTRO = 0.01171311
eigenvalues EBANDS = -2125.76300361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67841087 eV
energy without entropy = -380.69012398 energy(sigma->0) = -380.68231524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1600329E-04 (-0.9316704E-07)
number of electron 183.9999918 magnetization
augmentation part 6.0924813 magnetization
Broyden mixing:
rms(total) = 0.65134E-04 rms(broyden)= 0.65097E-04
rms(prec ) = 0.75436E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
8.7004 6.4662 4.1101 2.6650 2.5000 1.5414 1.5414 1.8483 1.0157 1.0157
1.2548 1.2548 1.2839 1.2839 1.0656 1.0656 1.0140 1.0140 0.9344 0.9344
0.8866 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.70302304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71179223
PAW double counting = 18758.38988343 -18613.77239636
entropy T*S EENTRO = 0.01171308
eigenvalues EBANDS = -2125.75509381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67842687 eV
energy without entropy = -380.69013995 energy(sigma->0) = -380.68233123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6348821E-05 (-0.3925248E-07)
number of electron 183.9999918 magnetization
augmentation part 6.0924813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15235.19699201
-Hartree energ DENC = -21596.70362212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71180945
PAW double counting = 18758.46141306 -18613.84393391
entropy T*S EENTRO = 0.01171319
eigenvalues EBANDS = -2125.75451051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67843322 eV
energy without entropy = -380.69014642 energy(sigma->0) = -380.68233762
--------------------------------------------------------------------------------------------------------
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 -57.4320 2 -57.3873 3 -57.9049 4 -57.7523 5 -57.4305
6 -58.0259 7 -92.9514 8 -93.3931 9 -92.8643 10 -93.0920
11 -92.7859 12 -93.1420 13 -93.6980 14 -93.2304 15 -93.0305
16 -92.8917 17 -79.2856 18 -79.6313 19 -80.3687 20 -80.1433
21 -79.6084 22 -79.7889 23 -80.3775 24 -80.2362 25 -71.9088
26 -72.2259 27 -72.1771 28 -72.0966 29 -72.4082 30 -72.4283
31 -41.6291 32 -41.5150 33 -43.3085 34 -41.1643 35 -41.1329
36 -41.2388 37 -41.7149 38 -41.7569 39 -41.6815 40 -44.6828
41 -44.5880 42 -39.4504 43 -39.8470 44 -39.7017 45 -39.8143
46 -39.6927 47 -39.8405 48 -42.9763 49 -42.9744 50 -41.9866
51 -42.2996 52 -41.9048 53 -41.8293 54 -43.7757 55 -41.6148
56 -41.4175 57 -40.6662 58 -41.7152 59 -41.7140 60 -41.6313
61 -44.7256 62 -44.6959 63 -40.0953 64 -39.7998 65 -40.0450
66 -40.0684 67 -39.7058 68 -39.9831 69 -43.0047 70 -42.9663
71 -43.1851 72 -43.2208
E-fermi : -4.7769 XC(G=0): -1.0252 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9404 2.00000
2 -24.9308 2.00000
3 -24.4444 2.00000
4 -24.3662 2.00000
5 -24.1999 2.00000
6 -24.0737 2.00000
7 -23.6615 2.00000
8 -23.5097 2.00000
9 -20.6283 2.00000
10 -20.4977 2.00000
11 -20.4638 2.00000
12 -20.1634 2.00000
13 -19.6173 2.00000
14 -19.1656 2.00000
15 -17.3294 2.00000
16 -17.1757 2.00000
17 -16.7972 2.00000
18 -16.6434 2.00000
19 -16.2784 2.00000
20 -16.2240 2.00000
21 -13.6892 2.00000
22 -13.5467 2.00000
23 -13.4219 2.00000
24 -13.2380 2.00000
25 -12.8807 2.00000
26 -12.7963 2.00000
27 -12.4835 2.00000
28 -12.4237 2.00000
29 -12.3845 2.00000
30 -12.1924 2.00000
31 -11.8692 2.00000
32 -11.5965 2.00000
33 -11.4269 2.00000
34 -11.4156 2.00000
35 -11.2970 2.00000
36 -11.2269 2.00000
37 -10.6227 2.00000
38 -10.4295 2.00000
39 -10.1643 2.00000
40 -10.0852 2.00000
41 -9.9846 2.00000
42 -9.8920 2.00000
43 -9.8674 2.00000
44 -9.7334 2.00000
45 -9.7250 2.00000
46 -9.6036 2.00000
47 -9.5135 2.00000
48 -9.4830 2.00000
49 -9.3898 2.00000
50 -9.3525 2.00000
51 -9.1543 2.00000
52 -9.1084 2.00000
53 -9.0844 2.00000
54 -8.9596 2.00000
55 -8.8943 2.00000
56 -8.7606 2.00000
57 -8.7519 2.00000
58 -8.6959 2.00000
59 -8.6167 2.00000
60 -8.5510 2.00000
61 -8.4870 2.00000
62 -8.2650 2.00000
63 -8.2000 2.00000
64 -8.1189 2.00000
65 -8.0640 2.00000
66 -7.9585 2.00000
67 -7.8594 2.00000
68 -7.8295 2.00000
69 -7.7872 2.00000
70 -7.7220 2.00000
71 -7.5887 2.00000
72 -7.4142 2.00000
73 -7.3827 2.00000
74 -7.3087 2.00000
75 -7.2931 2.00000
76 -7.1716 2.00000
77 -7.1490 2.00000
78 -6.9215 2.00000
79 -6.8913 2.00000
80 -6.7458 2.00000
81 -6.7351 2.00000
82 -6.6652 2.00000
83 -6.5252 2.00000
84 -6.4686 2.00000
85 -6.1733 2.00000
86 -5.9228 2.00000
87 -5.8823 2.00000
88 -5.5861 2.00000
89 -5.5497 2.00000
90 -5.4753 2.00001
91 -5.3671 2.00024
92 -4.9451 1.99975
93 -0.8343 -0.00000
94 -0.7166 -0.00000
95 -0.5383 -0.00000
96 -0.3901 -0.00000
97 -0.2765 -0.00000
98 -0.2006 -0.00000
99 -0.1030 -0.00000
100 0.0090 -0.00000
101 0.1159 -0.00000
102 0.1746 -0.00000
103 0.2227 -0.00000
104 0.3009 -0.00000
105 0.3461 -0.00000
106 0.3886 -0.00000
107 0.4565 -0.00000
108 0.4860 -0.00000
109 0.5175 -0.00000
110 0.5715 0.00000
111 0.5750 0.00000
112 0.6577 0.00000
113 0.6763 0.00000
114 0.7014 0.00000
115 0.7281 0.00000
116 0.7680 0.00000
117 0.7900 0.00000
118 0.8179 0.00000
119 0.8347 0.00000
120 0.8414 0.00000
121 0.8904 0.00000
122 0.9145 0.00000
123 0.9613 0.00000
124 0.9876 0.00000
125 1.0242 0.00000
126 1.0405 0.00000
127 1.0722 0.00000
128 1.0832 0.00000
129 1.1536 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
10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.525 17.984 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.308 0.002 -0.003 8.429 -0.003 0.005
0.003 0.004 0.002 -4.305 0.001 -0.003 8.425 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.417
-0.004 -0.005 8.429 -0.003 0.005 -18.627 0.005 -0.010
-0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.619 0.003
0.003 0.004 0.005 -0.001 8.417 -0.010 0.003 -18.603
total augmentation occupancy for first ion, spin component: 1
7.351 -3.130 0.092 0.191 -0.023 0.014 0.030 -0.004
-3.130 1.360 -0.069 -0.153 0.025 -0.008 -0.017 0.002
0.092 -0.069 1.594 -0.003 -0.006 0.138 -0.004 0.006
0.191 -0.153 -0.003 1.596 0.011 -0.004 0.133 -0.001
-0.023 0.025 -0.006 0.011 1.624 0.006 -0.001 0.126
0.014 -0.008 0.138 -0.004 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4510.14149 4664.57687 6060.46608 568.18772 -569.53181 1110.50883
Hartree 6481.39668 6801.64233 8313.66635 532.51248 -481.47018 1094.16182
E(xc) -722.72201 -723.47021 -723.40752 -0.02683 -0.31279 -0.20623
Local -12970.25653-13460.78918-16351.46166 -1103.09332 1029.13197 -2207.15077
n-local -62.63950 -60.47912 -59.85463 -1.65838 0.52869 -1.15280
augment 10.54050 10.41106 9.46003 -0.12322 1.46424 -0.13948
Kinetic 2738.37904 2739.19599 2723.12847 11.26891 18.15471 4.02798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3975852 -16.1495043 -15.2401139 7.0673586 -2.0351865 0.0493373
in kB -0.4268174 -2.8749300 -2.7130406 1.2581291 -0.3623033 0.0087830
external PRESSURE = -2.0049293 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.311E+02 -.107E+03 -.111E+03 0.299E+02 0.103E+03 -.897E+00 0.118E+01 0.320E+01 0.138E-04 -.464E-04 0.657E-04
0.667E+02 0.187E+03 0.273E+02 -.664E+02 -.184E+03 -.270E+02 -.366E+00 -.301E+01 -.332E+00 0.637E-04 -.382E-05 0.300E-04
0.161E+03 0.113E+03 0.268E+02 -.160E+03 -.110E+03 -.266E+02 -.178E+01 -.258E+01 -.240E+00 0.316E-04 0.413E-04 0.757E-05
-.175E+03 -.277E+02 -.784E+02 0.174E+03 0.273E+02 0.754E+02 0.602E+00 0.103E+01 0.305E+01 -.451E-05 0.328E-04 -.451E-04
0.602E+02 -.698E+02 -.143E+03 -.584E+02 0.719E+02 0.141E+03 -.384E+01 -.919E+00 -.552E+00 -.256E-05 0.791E-04 0.501E-04
0.534E+02 -.145E+03 -.578E+02 -.512E+02 0.143E+03 0.565E+02 -.199E+01 0.182E+01 0.136E+01 -.103E-04 -.118E-03 0.703E-04
0.960E+02 0.619E+02 0.553E+01 -.983E+02 -.632E+02 -.630E+01 0.202E+01 0.124E+01 0.663E+00 0.920E-04 -.100E-04 0.247E-04
0.127E+03 0.231E+02 -.167E+02 -.127E+03 -.259E+02 0.190E+02 -.305E+00 0.285E+01 -.224E+01 0.373E-04 -.238E-04 0.332E-04
-.352E+01 -.154E+03 -.206E+01 0.315E+01 0.156E+03 -.204E+01 -.862E-01 -.112E+01 0.402E+01 -.321E-05 0.461E-04 0.534E-04
-.771E+02 0.954E+02 0.876E+02 0.774E+02 -.961E+02 -.850E+02 0.112E+00 0.184E+01 -.258E+01 -.119E-04 -.465E-04 -.484E-04
0.157E+02 0.161E+03 -.942E+02 -.162E+02 -.164E+03 0.948E+02 0.252E+00 0.265E+01 -.224E+00 -.298E-04 -.274E-04 -.277E-04
-.872E+02 -.580E+02 -.360E+02 0.857E+02 0.605E+02 0.395E+02 0.115E+01 -.236E+01 -.392E+01 0.284E-04 0.742E-05 -.745E-04
-.438E+02 -.873E+02 -.517E+02 0.431E+02 0.874E+02 0.536E+02 0.594E+00 0.219E+00 -.207E+01 0.940E-05 -.858E-04 -.217E-04
-.201E+03 0.107E+03 0.600E+02 0.204E+03 -.109E+03 -.614E+02 -.268E+01 0.299E+01 0.185E+01 0.378E-04 -.724E-04 -.469E-04
0.425E+02 0.101E+03 0.876E+02 -.447E+02 -.102E+03 -.901E+02 0.251E+01 0.762E+00 0.298E+01 0.800E-05 0.195E-04 0.337E-04
0.642E+02 0.120E+03 -.989E+02 -.655E+02 -.120E+03 0.101E+03 0.105E+01 -.133E+00 -.229E+01 0.502E-04 -.466E-04 -.103E-03
-.656E+02 -.538E+02 0.272E+03 0.101E+03 0.487E+02 -.283E+03 -.356E+02 0.505E+01 0.111E+02 0.165E-03 -.427E-04 -.620E-04
0.112E+03 -.735E+02 -.134E+03 -.122E+03 0.733E+02 0.154E+03 0.937E+01 -.658E-01 -.196E+02 0.956E-04 -.143E-04 0.146E-03
0.766E+02 -.119E+03 0.244E+03 -.423E+02 0.112E+03 -.242E+03 -.343E+02 0.719E+01 -.227E+01 0.111E-03 -.194E-03 -.582E-04
0.247E+03 -.229E+03 -.543E+02 -.232E+03 0.263E+03 0.466E+02 -.158E+02 -.336E+02 0.765E+01 0.869E-04 -.175E-03 0.158E-03
0.305E+02 -.587E+01 0.252E+03 -.567E+02 -.187E+02 -.258E+03 0.263E+02 0.243E+02 0.611E+01 0.225E-04 -.380E-04 -.232E-03
-.251E+03 0.628E+02 -.429E+02 0.258E+03 -.640E+02 0.540E+02 -.678E+01 0.148E+00 -.114E+02 0.658E-04 -.604E-04 -.969E-04
-.823E+02 -.108E+03 0.257E+03 0.728E+02 0.742E+02 -.261E+03 0.968E+01 0.334E+02 0.438E+01 -.229E-04 -.237E-03 -.127E-03
-.300E+03 -.197E+03 -.792E+01 0.326E+03 0.189E+03 -.195E+02 -.257E+02 0.800E+01 0.274E+02 -.821E-04 -.265E-03 0.123E-05
-.413E+01 0.853E+02 -.339E+02 0.319E+01 -.872E+02 0.361E+02 0.732E+00 0.170E+01 -.225E+01 -.644E-04 -.156E-04 0.380E-04
0.928E+02 0.414E+02 -.210E+03 -.913E+02 -.574E+02 0.213E+03 -.123E+01 0.157E+02 -.377E+01 -.624E-04 0.138E-03 -.435E-06
-.341E+02 -.142E+03 0.142E+03 0.235E+02 0.142E+03 -.164E+03 0.133E+02 -.211E+00 0.239E+02 0.136E-04 0.809E-04 -.110E-03
-.474E+02 0.126E+03 0.934E+01 0.459E+02 -.126E+03 -.962E+01 0.124E+01 0.867E-01 -.251E+00 0.609E-04 -.602E-04 -.589E-04
-.825E+02 0.889E+02 -.212E+03 0.711E+02 -.943E+02 0.217E+03 0.123E+02 0.543E+01 -.373E+01 0.107E-03 -.551E-04 -.615E-04
-.760E+02 0.184E+03 0.103E+03 0.617E+02 -.185E+03 -.109E+03 0.139E+02 0.140E+01 0.606E+01 0.279E-05 0.995E-04 0.511E-04
0.463E+02 0.281E+02 -.728E+02 -.479E+02 -.308E+02 0.771E+02 0.153E+01 0.271E+01 -.427E+01 0.273E-05 0.258E-05 0.311E-04
0.113E+02 -.747E+02 -.427E+02 -.100E+02 0.796E+02 0.445E+02 -.130E+01 -.483E+01 -.178E+01 0.786E-05 -.179E-04 0.285E-04
0.463E+02 -.494E+02 0.781E+02 -.521E+02 0.530E+02 -.818E+02 0.592E+01 -.364E+01 0.384E+01 0.410E-04 -.253E-04 -.331E-05
0.291E+02 0.643E+02 -.496E+02 -.298E+02 -.666E+02 0.544E+02 0.736E+00 0.231E+01 -.481E+01 0.244E-04 -.460E-05 0.158E-04
-.332E+02 0.614E+02 0.340E+02 0.378E+02 -.632E+02 -.360E+02 -.464E+01 0.191E+01 0.196E+01 0.253E-04 -.136E-04 0.606E-05
0.516E+02 0.590E+02 0.416E+02 -.555E+02 -.607E+02 -.449E+02 0.385E+01 0.169E+01 0.328E+01 0.214E-04 -.689E-05 -.474E-05
0.736E+02 0.142E+02 0.471E+02 -.776E+02 -.136E+02 -.508E+02 0.389E+01 -.583E+00 0.367E+01 0.210E-04 0.467E-06 -.229E-06
0.587E+02 0.404E+02 -.477E+02 -.610E+02 -.422E+02 0.522E+02 0.228E+01 0.174E+01 -.453E+01 0.866E-05 0.163E-04 0.144E-04
0.523E+01 0.682E+02 0.278E+02 -.201E+01 -.722E+02 -.295E+02 -.322E+01 0.398E+01 0.172E+01 0.862E-05 0.121E-04 -.837E-05
0.672E+02 -.585E+02 0.940E+02 -.718E+02 0.623E+02 -.997E+02 0.466E+01 -.381E+01 0.569E+01 0.330E-04 -.358E-04 -.771E-05
0.115E+03 0.203E+01 -.447E+02 -.122E+03 -.402E+01 0.480E+02 0.731E+01 0.202E+01 -.331E+01 0.299E-04 -.685E-05 0.272E-04
0.358E+01 -.350E+02 0.524E+02 -.351E+01 0.357E+02 -.554E+02 -.115E+01 -.914E+00 0.299E+01 0.524E-05 0.866E-05 -.237E-05
0.933E+01 -.629E+02 -.338E+02 -.918E+01 0.650E+02 0.355E+02 -.134E+00 -.227E+01 -.182E+01 0.616E-05 0.501E-05 0.181E-04
-.154E+02 0.218E+02 -.104E+02 0.173E+02 -.225E+02 0.119E+02 -.202E+01 0.101E+01 -.183E+01 -.160E-04 -.103E-04 -.913E-05
-.660E+01 0.338E+02 0.502E+02 0.663E+01 -.349E+02 -.521E+02 -.477E+00 0.147E+01 0.239E+01 -.263E-05 -.434E-05 -.152E-04
0.288E+02 0.616E+02 -.581E+01 -.310E+02 -.641E+02 0.474E+01 0.199E+01 0.217E+01 0.112E+01 0.764E-05 -.851E-05 -.582E-05
-.163E+02 0.411E+02 -.339E+02 0.188E+02 -.423E+02 0.350E+02 -.251E+01 0.131E+01 -.124E+01 -.179E-04 0.227E-05 -.217E-04
0.868E+02 -.211E+02 -.279E+02 -.941E+02 0.236E+02 0.267E+02 0.687E+01 -.248E+01 0.115E+01 -.317E-04 0.277E-04 -.249E-06
-.193E+02 -.447E+02 -.791E+02 0.230E+02 0.493E+02 0.840E+02 -.342E+01 -.441E+01 -.476E+01 0.972E-06 0.423E-04 0.693E-05
-.569E+02 -.324E+02 0.208E+02 0.607E+02 0.339E+02 -.206E+02 -.551E+01 -.953E+00 -.455E-01 0.310E-04 0.194E-04 -.290E-04
0.181E+02 -.745E+02 -.298E+02 -.180E+02 0.761E+02 0.311E+02 0.239E+01 -.298E+01 -.306E+01 -.277E-04 0.377E-04 0.279E-04
-.216E+02 -.140E+02 -.832E+02 0.206E+02 0.142E+02 0.883E+02 0.150E+01 -.630E-01 -.504E+01 -.529E-05 0.106E-04 0.113E-04
-.988E+02 0.869E+01 -.935E+01 0.104E+03 -.966E+01 0.887E+01 -.541E+01 0.909E+00 0.359E+00 -.199E-04 0.753E-06 -.136E-04
-.320E+02 -.553E+02 0.923E+02 0.352E+02 0.615E+02 -.973E+02 -.307E+01 -.594E+01 0.498E+01 -.970E-06 -.162E-04 -.360E-04
0.282E+01 -.254E+02 -.861E+02 -.226E+01 0.269E+02 0.923E+02 -.224E+00 -.131E+01 -.560E+01 -.913E-05 0.246E-04 0.409E-04
0.242E+02 0.360E+02 -.248E+02 -.261E+02 -.414E+02 0.245E+02 0.646E+00 0.533E+01 0.802E+00 -.991E-06 -.802E-05 0.343E-05
0.516E+02 -.448E+02 -.461E+01 -.533E+02 0.456E+02 0.395E+01 0.300E+01 -.232E+01 0.182E+01 -.230E-04 0.216E-04 0.743E-05
0.127E+02 -.814E+02 0.142E+02 -.129E+02 0.861E+02 -.163E+02 0.294E+00 -.486E+01 0.207E+01 -.955E-05 -.590E-04 0.254E-04
0.527E+01 -.369E+02 -.720E+02 -.512E+01 0.375E+02 0.772E+02 -.108E+00 -.663E+00 -.526E+01 -.458E-05 -.233E-04 0.276E-04
0.622E+02 -.148E+02 0.121E+01 -.667E+02 0.124E+02 -.231E+01 0.475E+01 0.220E+01 0.109E+01 0.418E-05 -.167E-04 0.130E-04
-.287E+02 -.868E+02 0.906E+02 0.301E+02 0.930E+02 -.959E+02 -.146E+01 -.616E+01 0.536E+01 -.970E-05 -.645E-04 -.196E-04
-.349E+02 -.846E+02 -.780E+02 0.350E+02 0.900E+02 0.844E+02 -.110E+00 -.532E+01 -.639E+01 -.103E-04 -.644E-04 -.423E-05
-.459E+02 0.147E+02 0.537E+02 0.466E+02 -.150E+02 -.569E+02 -.632E+00 0.147E+00 0.307E+01 0.160E-04 0.696E-06 -.157E-04
-.726E+02 0.288E+02 -.185E+02 0.750E+02 -.299E+02 0.201E+02 -.239E+01 0.846E+00 -.174E+01 0.837E-06 -.120E-04 -.109E-04
0.345E+02 0.464E+02 0.886E+00 -.371E+02 -.477E+02 0.143E+00 0.262E+01 0.137E+01 -.993E+00 -.135E-04 -.309E-05 0.254E-06
0.423E+01 0.132E+01 0.538E+02 -.482E+01 0.667E+00 -.565E+02 0.560E+00 -.185E+01 0.255E+01 0.269E-05 0.715E-05 -.121E-05
0.312E+02 -.268E+01 -.310E+02 -.333E+02 0.456E+01 0.313E+02 0.223E+01 -.202E+01 -.426E+00 -.473E-05 -.647E-06 -.805E-05
0.160E+02 0.593E+02 -.250E+02 -.171E+02 -.622E+02 0.254E+02 0.116E+01 0.285E+01 -.383E+00 0.822E-05 -.464E-05 -.303E-04
-.275E+02 -.550E+02 -.580E+02 0.284E+02 0.612E+02 0.597E+02 -.994E+00 -.666E+01 -.179E+01 0.138E-04 0.141E-04 0.308E-06
-.773E+02 0.562E+02 -.470E+02 0.823E+02 -.597E+02 0.485E+02 -.548E+01 0.380E+01 -.166E+01 0.196E-04 -.512E-05 -.199E-04
-.714E+02 0.113E+02 0.657E+02 0.768E+02 -.961E+01 -.707E+02 -.523E+01 -.164E+01 0.486E+01 -.113E-04 0.319E-04 0.227E-04
-.357E+02 0.849E+02 -.320E+02 0.377E+02 -.907E+02 0.365E+02 -.195E+01 0.560E+01 -.434E+01 -.182E-04 0.556E-04 -.973E-06
-----------------------------------------------------------------------------------------------
0.296E+02 -.547E+02 -.357E+02 0.405E-12 -.298E-12 0.398E-12 -.296E+02 0.547E+02 0.357E+02 0.914E-03 -.116E-02 -.352E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72745 10.50383 5.12183 0.024295 -0.073203 -0.042342
8.30644 7.89091 4.40472 0.004515 -0.003171 0.022080
4.40329 9.07905 3.64514 -0.016222 0.016491 -0.043324
19.51034 12.88117 7.07120 -0.360374 0.662934 0.084940
16.91193 11.65410 7.79427 -2.055473 1.128695 -2.138297
17.59235 15.53059 7.04635 0.136018 -0.149471 0.093930
8.33276 9.75783 4.49684 -0.261046 -0.037852 -0.108137
5.34428 10.67468 3.91280 -0.108285 0.047155 0.026373
10.98721 10.71317 5.60839 -0.457540 0.051835 -0.080991
13.38000 9.34439 5.20818 0.415126 1.177194 -0.050022
11.47958 8.35164 7.50246 -0.178135 0.142267 0.325969
18.28214 11.60994 6.56492 -0.321175 0.105191 -0.494673
19.11241 14.58513 6.37531 -0.048278 0.324692 -0.185687
18.83928 8.45322 6.28487 0.280102 0.443005 0.450524
16.83088 6.45687 5.23047 0.341091 0.067447 0.472996
16.70591 7.35110 8.17207 -0.261141 0.272095 -0.005073
8.72795 10.38020 3.01524 -0.141712 0.048900 -0.016437
9.44050 10.23899 5.61134 -0.843617 -0.205773 0.274237
6.08305 11.21820 2.51079 -0.069145 0.010717 -0.058298
4.28027 11.88463 4.33979 -0.133192 0.009161 -0.009564
17.64854 11.78885 5.02677 0.079794 -0.253231 0.466440
18.74092 10.05366 6.71237 0.538934 -0.965415 -0.280844
18.91342 14.34701 4.72464 0.167103 -0.070215 0.128886
20.46710 15.55128 6.56078 -0.190365 -0.028427 -0.082175
11.93650 9.35058 6.14714 -0.207545 -0.198403 -0.042395
10.64702 9.14792 8.81049 0.345558 -0.329707 -0.457738
13.32213 11.14642 4.72117 2.696247 -0.119638 1.590944
17.43826 7.46913 6.58193 -0.234948 -0.281460 -0.534065
17.77848 7.72791 9.45063 0.847215 0.093333 0.563110
17.87244 5.19208 4.65651 -0.410869 0.415560 0.071041
6.39989 9.93180 6.00429 -0.064347 -0.013436 0.032312
6.99681 11.51189 5.48066 -0.029304 0.022253 -0.005634
7.97901 10.82644 2.56015 0.113569 -0.075962 0.080935
8.14752 7.42640 5.38969 -0.006738 0.016225 -0.004119
9.25815 7.50776 4.00378 -0.020305 0.035579 0.002396
7.50414 7.55387 3.72990 0.014048 -0.026179 -0.000227
3.60757 9.20810 2.89651 -0.027314 -0.027752 -0.023196
3.93598 8.73572 4.58080 -0.018286 -0.008291 0.019266
5.06665 8.27380 3.29607 0.009466 0.009949 -0.010997
5.51648 11.65704 1.85557 0.029308 -0.006126 0.011968
3.43073 11.61828 4.72468 0.025353 0.025150 -0.017694
11.42996 11.12083 4.24582 -1.081803 -0.151390 0.068693
11.10265 11.89495 6.55379 0.022941 -0.235307 -0.064855
14.46230 8.82425 6.14353 -0.075448 0.324215 -0.324523
13.60065 8.54367 3.90977 -0.442653 0.388611 0.518134
10.54305 7.32981 6.98863 -0.169455 -0.240691 0.053834
12.70418 7.72662 8.08717 0.013958 0.049851 -0.115096
9.71450 9.49608 8.64693 -0.445349 0.076118 -0.107133
11.12266 9.76626 9.45386 0.286107 0.110721 0.138576
14.39651 11.33365 4.77413 -1.714026 0.569240 0.090000
12.75946 11.77901 5.47826 2.488940 -1.363530 -1.707205
19.20206 12.90200 8.13302 0.523071 0.183267 0.110368
20.58652 12.70328 6.99183 0.098762 -0.067173 -0.120567
18.02188 12.48599 4.46318 0.108239 0.281198 0.049157
16.97663 11.89874 8.84012 0.327602 0.118471 0.519631
16.76134 10.57726 7.62898 -1.179915 -0.006660 0.562471
16.05212 12.30678 7.28652 1.283198 -1.475600 1.163929
17.54893 16.54554 6.60681 0.156177 -0.160232 -0.016475
17.63132 15.66476 8.14291 0.044502 -0.054851 -0.088769
16.61649 15.06343 6.81893 0.260448 -0.124178 -0.019611
19.08578 15.08474 4.11838 -0.007129 0.038810 0.092198
20.45265 16.16211 7.31215 0.040990 0.100198 0.025558
19.12840 8.35268 4.83357 0.046165 -0.075343 -0.182337
19.99860 8.01413 7.11610 0.004279 -0.199134 -0.121987
15.58373 5.81120 5.73197 0.024513 0.049565 0.035860
16.58549 7.31506 4.05427 -0.032731 0.131195 -0.151650
15.60987 8.35961 8.36708 0.071751 -0.142568 -0.154790
16.17016 5.97087 8.33705 0.046694 -0.050282 -0.033474
17.93367 8.71114 9.70542 -0.094436 -0.428465 -0.075222
18.60758 7.16214 9.68851 -0.486684 0.313392 -0.192015
18.60440 5.42281 3.99727 0.194701 0.030313 -0.156447
18.15099 4.43105 5.25963 0.084203 -0.241877 0.177331
-----------------------------------------------------------------------------------
total drift: 0.003346 0.008539 0.020569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.6784332216 eV
energy without entropy= -380.6901464155 energy(sigma->0) = -380.68233762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.502 0.013 2.188
2 0.672 1.504 0.017 2.192
3 0.672 1.505 0.017 2.194
4 0.674 1.499 0.014 2.186
5 0.670 1.495 0.016 2.182
6 0.669 1.486 0.017 2.172
7 0.669 0.968 0.338 1.975
8 0.674 0.965 0.321 1.960
9 0.686 0.985 0.291 1.961
10 0.681 0.933 0.206 1.820
11 0.678 0.979 0.233 1.891
12 0.669 0.977 0.352 1.999
13 0.669 0.935 0.303 1.908
14 0.672 0.958 0.269 1.900
15 0.679 0.968 0.223 1.870
16 0.680 0.984 0.241 1.904
17 1.244 2.947 0.010 4.201
18 1.239 2.987 0.006 4.232
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.242 2.948 0.010 4.200
22 1.234 2.983 0.004 4.221
23 1.241 2.950 0.010 4.201
24 1.246 2.940 0.011 4.197
25 0.974 2.211 0.006 3.191
26 0.965 2.233 0.014 3.212
27 1.004 2.062 0.013 3.079
28 0.974 2.181 0.006 3.161
29 0.961 2.230 0.013 3.205
30 0.964 2.236 0.014 3.215
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.151
43 0.150 0.001 0.000 0.150
44 0.148 0.001 0.000 0.149
45 0.145 0.001 0.000 0.146
46 0.154 0.001 0.000 0.155
47 0.151 0.001 0.000 0.151
48 0.164 0.004 0.000 0.168
49 0.163 0.004 0.000 0.167
50 0.146 0.003 0.000 0.149
51 0.138 0.003 0.000 0.141
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.151 0.006 0.000 0.158
55 0.165 0.002 0.000 0.168
56 0.162 0.002 0.000 0.164
57 0.145 0.002 0.000 0.147
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.153 0.001 0.000 0.154
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.167
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.55 3.02 91.67
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 673.378
User time (sec): 594.125
System time (sec): 79.253
Elapsed time (sec): 673.579
Maximum memory used (kb): 1292464.
Average memory used (kb): N/A
Minor page faults: 368610
Major page faults: 0
Voluntary context switches: 11766