./iterations/neb0_image03_iter8_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:39:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 51 1.02 50 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.01 71 1.01 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.01
72 0.711 0.653 0.607- 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)
0.352960990 0.550252580 0.422165630
0.365552210 0.441276220 0.568634750
0.457231540 0.534851880 0.411698690
0.589009720 0.332396460 0.309719140
0.524997710 0.374601180 0.463331990
0.512164130 0.232701150 0.268168060
0.333923080 0.517245090 0.533245170
0.408189110 0.592453810 0.417949960
0.228692660 0.500867490 0.555889780
0.172978820 0.417846730 0.679115090
0.224606540 0.352144780 0.523332270
0.584238940 0.365949550 0.426722600
0.573055950 0.243332480 0.291738970
0.650626460 0.485825530 0.460348640
0.641510790 0.594532840 0.597688280
0.611177370 0.620548690 0.408385830
0.337159060 0.577511520 0.608484980
0.280949000 0.495304240 0.525271450
0.409811660 0.636753880 0.513086360
0.408498690 0.643344510 0.330190540
0.612900990 0.316875660 0.494742630
0.606854980 0.440981850 0.431685590
0.588273870 0.204681590 0.386056200
0.602742100 0.206285470 0.211893940
0.209030980 0.422145240 0.587318780
0.225825110 0.364587040 0.409771090
0.125460810 0.466174160 0.671996740
0.635089920 0.566862060 0.487389590
0.622199970 0.601486840 0.298696300
0.694473110 0.614345270 0.634036220
0.352510570 0.509818450 0.372127760
0.328018130 0.587393400 0.400166500
0.360950090 0.609677470 0.595416940
0.362224820 0.400283990 0.520127970
0.352879740 0.423217450 0.633128310
0.401268210 0.452257510 0.576903520
0.489041580 0.562442060 0.410952720
0.455821380 0.504216090 0.350749890
0.458197600 0.500676890 0.469117000
0.435037020 0.666120940 0.523358770
0.436859230 0.652084920 0.301408590
0.222889950 0.546527880 0.633888210
0.203155470 0.527433140 0.478177100
0.160101020 0.346119270 0.687314020
0.196021760 0.442158180 0.761050840
0.270527800 0.330461530 0.548265340
0.191485310 0.298736840 0.543666030
0.252279940 0.388522940 0.381816200
0.197356700 0.375193940 0.375768280
0.125286230 0.513772960 0.695773950
0.102806450 0.460195240 0.622233800
0.569596440 0.364169160 0.263755510
0.624340190 0.337546560 0.290121250
0.611313400 0.269766900 0.477221840
0.505913620 0.407565140 0.418765810
0.523759840 0.396129300 0.530807080
0.508195890 0.325730760 0.465691170
0.502839250 0.179597150 0.263526470
0.502914850 0.256866930 0.204807670
0.491745070 0.255603640 0.320913500
0.591029360 0.156354240 0.383811790
0.589571780 0.202310640 0.153167150
0.672632200 0.457048930 0.541040370
0.682325500 0.485433520 0.383720880
0.614064530 0.656682090 0.604463460
0.625219450 0.541573990 0.659572950
0.561450750 0.619734960 0.416056050
0.628174780 0.689401080 0.426502830
0.605903290 0.562742780 0.268696340
0.653987750 0.604841270 0.274420780
0.715687850 0.577231610 0.651901300
0.711260890 0.653318790 0.606955080
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)
0.35296099 0.55025258 0.42216563
0.36555221 0.44127622 0.56863475
0.45723154 0.53485188 0.41169869
0.58900972 0.33239646 0.30971914
0.52499771 0.37460118 0.46333199
0.51216413 0.23270115 0.26816806
0.33392308 0.51724509 0.53324517
0.40818911 0.59245381 0.41794996
0.22869266 0.50086749 0.55588978
0.17297882 0.41784673 0.67911509
0.22460654 0.35214478 0.52333227
0.58423894 0.36594955 0.42672260
0.57305595 0.24333248 0.29173897
0.65062646 0.48582553 0.46034864
0.64151079 0.59453284 0.59768828
0.61117737 0.62054869 0.40838583
0.33715906 0.57751152 0.60848498
0.28094900 0.49530424 0.52527145
0.40981166 0.63675388 0.51308636
0.40849869 0.64334451 0.33019054
0.61290099 0.31687566 0.49474263
0.60685498 0.44098185 0.43168559
0.58827387 0.20468159 0.38605620
0.60274210 0.20628547 0.21189394
0.20903098 0.42214524 0.58731878
0.22582511 0.36458704 0.40977109
0.12546081 0.46617416 0.67199674
0.63508992 0.56686206 0.48738959
0.62219997 0.60148684 0.29869630
0.69447311 0.61434527 0.63403622
0.35251057 0.50981845 0.37212776
0.32801813 0.58739340 0.40016650
0.36095009 0.60967747 0.59541694
0.36222482 0.40028399 0.52012797
0.35287974 0.42321745 0.63312831
0.40126821 0.45225751 0.57690352
0.48904158 0.56244206 0.41095272
0.45582138 0.50421609 0.35074989
0.45819760 0.50067689 0.46911700
0.43503702 0.66612094 0.52335877
0.43685923 0.65208492 0.30140859
0.22288995 0.54652788 0.63388821
0.20315547 0.52743314 0.47817710
0.16010102 0.34611927 0.68731402
0.19602176 0.44215818 0.76105084
0.27052780 0.33046153 0.54826534
0.19148531 0.29873684 0.54366603
0.25227994 0.38852294 0.38181620
0.19735670 0.37519394 0.37576828
0.12528623 0.51377296 0.69577395
0.10280645 0.46019524 0.62223380
0.56959644 0.36416916 0.26375551
0.62434019 0.33754656 0.29012125
0.61131340 0.26976690 0.47722184
0.50591362 0.40756514 0.41876581
0.52375984 0.39612930 0.53080708
0.50819589 0.32573076 0.46569117
0.50283925 0.17959715 0.26352647
0.50291485 0.25686693 0.20480767
0.49174507 0.25560364 0.32091350
0.59102936 0.15635424 0.38381179
0.58957178 0.20231064 0.15316715
0.67263220 0.45704893 0.54104037
0.68232550 0.48543352 0.38372088
0.61406453 0.65668209 0.60446346
0.62521945 0.54157399 0.65957295
0.56145075 0.61973496 0.41605605
0.62817478 0.68940108 0.42650283
0.60590329 0.56274278 0.26869634
0.65398775 0.60484127 0.27442078
0.71568785 0.57723161 0.65190130
0.71126089 0.65331879 0.60695508
position of ions in cartesian coordinates (Angst):
10.58882970 11.00505160 6.33248445
10.96656630 8.82552440 8.52952125
13.71694620 10.69703760 6.17548035
17.67029160 6.64792920 4.64578710
15.74993130 7.49202360 6.94997985
15.36492390 4.65402300 4.02252090
10.01769240 10.34490180 7.99867755
12.24567330 11.84907620 6.26924940
6.86077980 10.01734980 8.33834670
5.18936460 8.35693460 10.18672635
6.73819620 7.04289560 7.84998405
17.52716820 7.31899100 6.40083900
17.19167850 4.86664960 4.37608455
19.51879380 9.71651060 6.90522960
19.24532370 11.89065680 8.96532420
18.33532110 12.41097380 6.12578745
10.11477180 11.55023040 9.12727470
8.42847000 9.90608480 7.87907175
12.29434980 12.73507760 7.69629540
12.25496070 12.86689020 4.95285810
18.38702970 6.33751320 7.42113945
18.20564940 8.81963700 6.47528385
17.64821610 4.09363180 5.79084300
18.08226300 4.12570940 3.17840910
6.27092940 8.44290480 8.80978170
6.77475330 7.29174080 6.14656635
3.76382430 9.32348320 10.07995110
19.05269760 11.33724120 7.31084385
18.66599910 12.02973680 4.48044450
20.83419330 12.28690540 9.51054330
10.57531710 10.19636900 5.58191640
9.84054390 11.74786800 6.00249750
10.82850270 12.19354940 8.93125410
10.86674460 8.00567980 7.80191955
10.58639220 8.46434900 9.49692465
12.03804630 9.04515020 8.65355280
14.67124740 11.24884120 6.16429080
13.67464140 10.08432180 5.26124835
13.74592800 10.01353780 7.03675500
13.05111060 13.32241880 7.85038155
13.10577690 13.04169840 4.52112885
6.68669850 10.93055760 9.50832315
6.09466410 10.54866280 7.17265650
4.80303060 6.92238540 10.30971030
5.88065280 8.84316360 11.41576260
8.11583400 6.60923060 8.22398010
5.74455930 5.97473680 8.15499045
7.56839820 7.77045880 5.72724300
5.92070100 7.50387880 5.63652420
3.75858690 10.27545920 10.43660925
3.08419350 9.20390480 9.33350700
17.08789320 7.28338320 3.95633265
18.73020570 6.75093120 4.35181875
18.33940200 5.39533800 7.15832760
15.17740860 8.15130280 6.28148715
15.71279520 7.92258600 7.96210620
15.24587670 6.51461520 6.98536755
15.08517750 3.59194300 3.95289705
15.08744550 5.13733860 3.07211505
14.75235210 5.11207280 4.81370250
17.73088080 3.12708480 5.75717685
17.68715340 4.04621280 2.29750725
20.17896600 9.14097860 8.11560555
20.46976500 9.70867040 5.75581320
18.42193590 13.13364180 9.06695190
18.75658350 10.83147980 9.89359425
16.84352250 12.39469920 6.24084075
18.84524340 13.78802160 6.39754245
18.17709870 11.25485560 4.03044510
19.61963250 12.09682540 4.11631170
21.47063550 11.54463220 9.77851950
21.33782670 13.06637580 9.10432620
--------------------------------------------------------------------------------------------------------
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 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2397
Maximum index for augmentation-charges 4255 (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 : 306
total energy-change (2. order) : 0.1618542E+04 (-0.4227561E+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 = 14649.56826516
-Hartree energ DENC = -20167.85878802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68957061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02698073
eigenvalues EBANDS = -932.68012587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.54189333 eV
energy without entropy = 1618.56887407 energy(sigma->0) = 1618.55088691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320927E+04 (-0.1243633E+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 = 14649.56826516
-Hartree energ DENC = -20167.85878802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68957061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065525
eigenvalues EBANDS = -2253.68488098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61477420 eV
energy without entropy = 297.56411895 energy(sigma->0) = 297.59788912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549938E+03 (-0.6513927E+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 = 14649.56826516
-Hartree energ DENC = -20167.85878802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68957061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01702131
eigenvalues EBANDS = -2908.64504285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37902160 eV
energy without entropy = -357.39604291 energy(sigma->0) = -357.38469537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604338E+02 (-0.7572489E+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 = 14649.56826516
-Hartree energ DENC = -20167.85878802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68957061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038720
eigenvalues EBANDS = -2984.70179159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42240445 eV
energy without entropy = -433.45279165 energy(sigma->0) = -433.43253352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738445E+01 (-0.1736242E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2982363 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20167.85878802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68957061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063872
eigenvalues EBANDS = -2986.44048842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16084976 eV
energy without entropy = -435.19148848 energy(sigma->0) = -435.17106267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606797E+02 (-0.1514505E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3944528 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20594.94356252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05785812
PAW double counting = 10129.32688698 -9983.84712852
entropy T*S EENTRO = 0.04224893
eigenvalues EBANDS = -2533.53915109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09287735 eV
energy without entropy = -389.13512627 energy(sigma->0) = -389.10696032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497898E+01 (-0.1232266E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1022979 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20734.31112271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23400013
PAW double counting = 15027.04236931 -14882.27585847
entropy T*S EENTRO = 0.04232158
eigenvalues EBANDS = -2398.13666022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59497962 eV
energy without entropy = -385.63730120 energy(sigma->0) = -385.60908681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448887E+01 (-0.2408136E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1985208 magnetization
Broyden mixing:
rms(total) = 0.42883E+00 rms(broyden)= 0.42877E+00
rms(prec ) = 0.44726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2730 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20805.21173999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24751706
PAW double counting = 17262.83681704 -17118.28272463
entropy T*S EENTRO = 0.02640200
eigenvalues EBANDS = -2329.57233509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14609285 eV
energy without entropy = -384.17249485 energy(sigma->0) = -384.15489352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5689640E+00 (-0.6449063E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1684489 magnetization
Broyden mixing:
rms(total) = 0.10714E+00 rms(broyden)= 0.10700E+00
rms(prec ) = 0.12774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
2.2821 1.0057 1.0057 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20885.85505311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44786581
PAW double counting = 18943.03136736 -18798.78061780
entropy T*S EENTRO = 0.03418842
eigenvalues EBANDS = -2252.26485035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57712890 eV
energy without entropy = -383.61131732 energy(sigma->0) = -383.58852504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4245501E-01 (-0.4170170E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1583567 magnetization
Broyden mixing:
rms(total) = 0.78777E-01 rms(broyden)= 0.78659E-01
rms(prec ) = 0.94233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.2544 1.3546 1.0198 1.0198 0.6561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20904.83519512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97520345
PAW double counting = 19005.08891302 -18860.79402474
entropy T*S EENTRO = 0.02743359
eigenvalues EBANDS = -2233.80697485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53467390 eV
energy without entropy = -383.56210749 energy(sigma->0) = -383.54381843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2457803E-01 (-0.2995778E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1557266 magnetization
Broyden mixing:
rms(total) = 0.62827E-01 rms(broyden)= 0.62795E-01
rms(prec ) = 0.77322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.2315 1.5102 0.9468 0.9468 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20915.60065823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19323763
PAW double counting = 19005.59232117 -18861.25385925
entropy T*S EENTRO = 0.03716113
eigenvalues EBANDS = -2223.28826906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51009587 eV
energy without entropy = -383.54725699 energy(sigma->0) = -383.52248291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2150351E-01 (-0.6381409E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1545873 magnetization
Broyden mixing:
rms(total) = 0.61003E-01 rms(broyden)= 0.60847E-01
rms(prec ) = 0.72508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.0970 2.0970 1.2107 1.2107 1.0002 0.6804 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20931.73994735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50983828
PAW double counting = 19005.33048722 -18860.94510443
entropy T*S EENTRO = 0.03792306
eigenvalues EBANDS = -2207.49175990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48859236 eV
energy without entropy = -383.52651542 energy(sigma->0) = -383.50123338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8207229E-02 (-0.5102002E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1538154 magnetization
Broyden mixing:
rms(total) = 0.35860E-01 rms(broyden)= 0.35628E-01
rms(prec ) = 0.45998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.4848 2.4848 1.1013 1.1013 0.9223 0.9223 0.6041 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20943.43633256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71199156
PAW double counting = 18996.41803949 -18851.99545957
entropy T*S EENTRO = 0.04062488
eigenvalues EBANDS = -2196.02921968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48038513 eV
energy without entropy = -383.52101001 energy(sigma->0) = -383.49392676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3174605E-03 (-0.4002304E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1520949 magnetization
Broyden mixing:
rms(total) = 0.37620E-01 rms(broyden)= 0.37501E-01
rms(prec ) = 0.44845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.6890 2.6890 1.1023 1.1023 0.8575 0.8575 0.9661 0.8447 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20953.16558194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86381708
PAW double counting = 18978.06414190 -18833.61844215
entropy T*S EENTRO = 0.03813772
eigenvalues EBANDS = -2186.47211104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48006767 eV
energy without entropy = -383.51820539 energy(sigma->0) = -383.49278024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3158559E-02 (-0.1281711E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1502299 magnetization
Broyden mixing:
rms(total) = 0.13530E-01 rms(broyden)= 0.13444E-01
rms(prec ) = 0.20632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
3.3348 2.5344 1.3824 1.3824 1.0292 1.0292 0.8537 0.8537 0.7345 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20962.24908615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98998544
PAW double counting = 18962.06636219 -18817.60670165
entropy T*S EENTRO = 0.03928293
eigenvalues EBANDS = -2177.53303975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48322623 eV
energy without entropy = -383.52250916 energy(sigma->0) = -383.49632054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1328339E-01 (-0.7782653E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1490391 magnetization
Broyden mixing:
rms(total) = 0.15199E-01 rms(broyden)= 0.15157E-01
rms(prec ) = 0.18639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
3.4845 2.5264 1.3935 1.3935 1.0480 1.0480 0.7985 0.7985 0.8546 0.5613
0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20972.09137561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08636185
PAW double counting = 18943.15864749 -18798.69141722
entropy T*S EENTRO = 0.03898819
eigenvalues EBANDS = -2167.80768508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49650962 eV
energy without entropy = -383.53549781 energy(sigma->0) = -383.50950568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3000372E-02 (-0.2275417E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494483 magnetization
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13520E-01
rms(prec ) = 0.16933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
3.6981 2.4769 1.5519 1.2592 0.9298 0.9298 1.0211 1.0211 0.6679 0.6679
0.6508 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20973.68958954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09608103
PAW double counting = 18940.77377870 -18796.30398049
entropy T*S EENTRO = 0.03966162
eigenvalues EBANDS = -2166.22543207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49950999 eV
energy without entropy = -383.53917161 energy(sigma->0) = -383.51273053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7886857E-02 (-0.1224578E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1489063 magnetization
Broyden mixing:
rms(total) = 0.14589E-01 rms(broyden)= 0.14514E-01
rms(prec ) = 0.17381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
3.9944 2.4470 1.5047 1.5047 0.8489 0.8489 1.1414 1.1414 1.1337 0.8124
0.7544 0.4811 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20977.37934778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12264027
PAW double counting = 18941.31708882 -18796.84801305
entropy T*S EENTRO = 0.03844228
eigenvalues EBANDS = -2162.56817814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50739685 eV
energy without entropy = -383.54583912 energy(sigma->0) = -383.52021094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8639508E-02 (-0.1853207E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493377 magnetization
Broyden mixing:
rms(total) = 0.55435E-02 rms(broyden)= 0.54849E-02
rms(prec ) = 0.72442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
5.0560 2.3535 2.3535 1.3801 1.3801 1.0934 1.0934 0.8656 0.8656 0.8090
0.8090 0.6104 0.4912 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20980.90413292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13805530
PAW double counting = 18943.25754069 -18798.78449206
entropy T*S EENTRO = 0.03914288
eigenvalues EBANDS = -2159.07212101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51603636 eV
energy without entropy = -383.55517924 energy(sigma->0) = -383.52908398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6586242E-02 (-0.6276360E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1493848 magnetization
Broyden mixing:
rms(total) = 0.65732E-02 rms(broyden)= 0.65634E-02
rms(prec ) = 0.75286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
5.4603 2.5217 2.3429 1.2921 1.2921 0.8867 0.8867 0.9756 0.9756 1.1144
0.9411 0.9411 0.6455 0.4858 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20983.75020620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14713063
PAW double counting = 18941.09760494 -18796.62380959
entropy T*S EENTRO = 0.03934766
eigenvalues EBANDS = -2156.24266080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52262260 eV
energy without entropy = -383.56197026 energy(sigma->0) = -383.53573848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3476666E-02 (-0.5116531E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488854 magnetization
Broyden mixing:
rms(total) = 0.26900E-02 rms(broyden)= 0.26685E-02
rms(prec ) = 0.35777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
6.2742 2.8277 2.3966 1.0757 1.0757 1.3833 1.2574 1.2574 0.8467 0.8467
0.9252 0.9252 0.8379 0.6880 0.4841 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20984.67967624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14835656
PAW double counting = 18939.68440621 -18795.21124275
entropy T*S EENTRO = 0.03901495
eigenvalues EBANDS = -2155.31692875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52609926 eV
energy without entropy = -383.56511421 energy(sigma->0) = -383.53910425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4243492E-02 (-0.1832363E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488958 magnetization
Broyden mixing:
rms(total) = 0.22688E-02 rms(broyden)= 0.22676E-02
rms(prec ) = 0.28317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
6.8522 3.1763 2.4223 1.6922 1.6922 1.1401 1.1401 0.9424 0.9424 0.8786
0.8786 0.9918 0.8712 0.8712 0.6458 0.4852 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20985.40895095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14145560
PAW double counting = 18940.49200504 -18796.01837175
entropy T*S EENTRO = 0.03901365
eigenvalues EBANDS = -2154.58546510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53034276 eV
energy without entropy = -383.56935640 energy(sigma->0) = -383.54334730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3414449E-02 (-0.1644760E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488178 magnetization
Broyden mixing:
rms(total) = 0.25543E-02 rms(broyden)= 0.25521E-02
rms(prec ) = 0.29737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
7.7014 3.7476 2.3385 2.3385 1.3905 1.3905 1.0425 1.0425 1.1228 1.1228
0.8459 0.8459 0.8974 0.8974 0.8882 0.6555 0.4849 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20985.86153157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13732748
PAW double counting = 18941.48496484 -18797.01169622
entropy T*S EENTRO = 0.03894903
eigenvalues EBANDS = -2154.13174152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53375720 eV
energy without entropy = -383.57270623 energy(sigma->0) = -383.54674021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2417167E-02 (-0.1498979E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488667 magnetization
Broyden mixing:
rms(total) = 0.14791E-02 rms(broyden)= 0.14605E-02
rms(prec ) = 0.16556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
7.9078 4.1626 2.4754 2.4754 1.5079 1.5079 1.2009 1.2009 0.9946 0.9946
0.8611 0.8611 0.9341 0.9341 0.9934 0.8003 0.6612 0.4848 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20985.97864190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13048950
PAW double counting = 18942.06808594 -18797.59434852
entropy T*S EENTRO = 0.03916615
eigenvalues EBANDS = -2154.01089630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53617437 eV
energy without entropy = -383.57534053 energy(sigma->0) = -383.54922976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7255457E-03 (-0.6184133E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489061 magnetization
Broyden mixing:
rms(total) = 0.13073E-02 rms(broyden)= 0.13061E-02
rms(prec ) = 0.14592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.1049 4.3820 2.4791 2.4791 1.6932 1.6932 1.0194 1.0194 0.8530 0.8530
1.1450 1.1450 1.0312 1.0312 0.9559 0.8438 0.8438 0.6533 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.01285960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12980156
PAW double counting = 18942.78312957 -18798.30931569
entropy T*S EENTRO = 0.03916890
eigenvalues EBANDS = -2153.97679541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53689992 eV
energy without entropy = -383.57606882 energy(sigma->0) = -383.54995622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2634127E-03 (-0.7577730E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488609 magnetization
Broyden mixing:
rms(total) = 0.55505E-03 rms(broyden)= 0.55230E-03
rms(prec ) = 0.62463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
8.2769 4.7956 2.6209 2.6209 1.9112 1.9112 1.1248 1.1248 0.9904 0.9904
0.8526 0.8526 1.1280 1.1280 1.0911 0.8537 0.8537 0.8353 0.6574 0.4849
0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.02341652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12961636
PAW double counting = 18942.77286970 -18798.29918525
entropy T*S EENTRO = 0.03911387
eigenvalues EBANDS = -2153.96613224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53716333 eV
energy without entropy = -383.57627720 energy(sigma->0) = -383.55020129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2202894E-03 (-0.1210627E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1487940 magnetization
Broyden mixing:
rms(total) = 0.42666E-03 rms(broyden)= 0.42436E-03
rms(prec ) = 0.47061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
8.4531 5.1203 2.6805 2.6805 1.6488 1.6488 1.4336 1.4336 0.9963 0.9963
1.1604 1.1604 0.8540 0.8540 1.0610 0.8940 0.8940 0.8610 0.8610 0.6566
0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.04223689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12983446
PAW double counting = 18942.58519982 -18798.11154435
entropy T*S EENTRO = 0.03908363
eigenvalues EBANDS = -2153.94769105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53738362 eV
energy without entropy = -383.57646725 energy(sigma->0) = -383.55041150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6583242E-04 (-0.2493825E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488153 magnetization
Broyden mixing:
rms(total) = 0.23156E-03 rms(broyden)= 0.23025E-03
rms(prec ) = 0.28063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
8.6349 5.3840 2.9432 2.5815 1.8122 1.6802 1.6802 1.2371 1.2371 1.1307
1.1307 1.0010 1.0010 0.8515 0.8515 0.9125 0.9125 0.9350 0.9350 0.8314
0.6570 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.03738838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12943000
PAW double counting = 18942.35532343 -18797.88164603
entropy T*S EENTRO = 0.03910864
eigenvalues EBANDS = -2153.95224787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53744945 eV
energy without entropy = -383.57655809 energy(sigma->0) = -383.55048566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7450526E-04 (-0.2440999E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488191 magnetization
Broyden mixing:
rms(total) = 0.14557E-03 rms(broyden)= 0.14488E-03
rms(prec ) = 0.17217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
8.7160 5.5493 3.0889 2.4837 1.8816 1.8816 1.2936 1.2936 1.2386 1.2386
1.2186 1.0076 1.0076 0.8529 0.8529 1.0323 1.0323 0.8611 0.8611 0.8806
0.8474 0.6572 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.04140677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12944667
PAW double counting = 18942.12623137 -18797.65258090
entropy T*S EENTRO = 0.03909026
eigenvalues EBANDS = -2153.94827534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53752396 eV
energy without entropy = -383.57661421 energy(sigma->0) = -383.55055404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2830627E-04 (-0.1062362E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488138 magnetization
Broyden mixing:
rms(total) = 0.19017E-03 rms(broyden)= 0.18990E-03
rms(prec ) = 0.21477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
8.7546 5.6753 3.2204 2.4966 1.7417 1.7417 1.8674 1.8674 1.1539 1.1539
1.3016 1.0023 1.0023 0.8523 0.8523 1.1119 1.1119 0.8918 0.8918 0.9335
0.9335 0.8407 0.6569 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.04142698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12951759
PAW double counting = 18942.17889960 -18797.70525523
entropy T*S EENTRO = 0.03908312
eigenvalues EBANDS = -2153.94834113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53755226 eV
energy without entropy = -383.57663539 energy(sigma->0) = -383.55057997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3041116E-04 (-0.1251642E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488015 magnetization
Broyden mixing:
rms(total) = 0.18553E-03 rms(broyden)= 0.18547E-03
rms(prec ) = 0.19976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
8.8632 5.9110 3.6377 2.4590 2.4590 1.7871 1.7871 1.3035 1.3035 1.1264
1.1264 1.3532 0.9897 0.9897 0.8527 0.8527 1.0669 1.0669 0.8921 0.8921
0.9192 0.9192 0.8067 0.6570 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.03919173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12953472
PAW double counting = 18942.18175204 -18797.70810368
entropy T*S EENTRO = 0.03908571
eigenvalues EBANDS = -2153.95063049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53758267 eV
energy without entropy = -383.57666839 energy(sigma->0) = -383.55061125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1371714E-04 (-0.6161588E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488113 magnetization
Broyden mixing:
rms(total) = 0.10619E-03 rms(broyden)= 0.10609E-03
rms(prec ) = 0.11458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
8.8819 6.1439 3.8974 2.6318 2.6318 1.2047 1.2047 1.5409 1.5409 1.3988
1.3988 1.2649 0.9993 0.9993 1.0717 1.0717 0.8527 0.8527 1.0330 1.0330
0.8950 0.8950 0.8160 0.8160 0.6570 0.4849 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.03901928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12944624
PAW double counting = 18942.08984266 -18797.61617385
entropy T*S EENTRO = 0.03908810
eigenvalues EBANDS = -2153.95075103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53759639 eV
energy without entropy = -383.57668450 energy(sigma->0) = -383.55062576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4301144E-05 (-0.3959555E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488113 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.56826516
-Hartree energ DENC = -20986.03876250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12943266
PAW double counting = 18942.08699614 -18797.61333267
entropy T*S EENTRO = 0.03908899
eigenvalues EBANDS = -2153.95099408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53760069 eV
energy without entropy = -383.57668969 energy(sigma->0) = -383.55063036
--------------------------------------------------------------------------------------------------------
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 -57.6052 2 -57.5299 3 -57.9192 4 -57.7090 5 -57.6282
6 -58.0356 7 -93.1771 8 -93.4754 9 -93.2710 10 -92.9903
11 -92.9449 12 -93.2489 13 -93.6037 14 -93.3005 15 -93.0313
16 -93.1743 17 -79.4817 18 -79.9106 19 -80.4131 20 -80.1671
21 -79.5636 22 -79.9328 23 -80.5158 24 -80.2995 25 -72.1533
26 -72.3386 27 -72.4802 28 -72.1626 29 -72.6631 30 -72.3666
31 -41.7084 32 -41.6282 33 -43.5308 34 -41.3407 35 -41.2886
36 -41.3720 37 -41.7127 38 -41.7464 39 -41.6876 40 -44.7627
41 -44.5889 42 -40.0315 43 -39.9266 44 -39.9929 45 -39.9860
46 -39.9026 47 -39.9815 48 -43.0522 49 -43.0712 50 -43.1750
51 -43.1962 52 -41.8347 53 -41.7376 54 -43.6423 55 -41.4651
56 -41.4076 57 -41.4776 58 -41.8212 59 -41.8726 60 -41.8045
61 -44.8284 62 -44.7394 63 -40.0630 64 -40.0313 65 -40.0948
66 -40.0615 67 -40.1334 68 -40.1508 69 -43.3226 70 -43.2826
71 -43.1334 72 -43.1551
E-fermi : -5.3286 XC(G=0): -1.0407 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0786 2.00000
2 -24.9258 2.00000
3 -24.5178 2.00000
4 -24.4200 2.00000
5 -24.2674 2.00000
6 -24.2075 2.00000
7 -23.7393 2.00000
8 -23.6845 2.00000
9 -20.8236 2.00000
10 -20.6662 2.00000
11 -20.5500 2.00000
12 -20.4829 2.00000
13 -19.8117 2.00000
14 -19.7138 2.00000
15 -17.3338 2.00000
16 -17.2246 2.00000
17 -16.8430 2.00000
18 -16.7389 2.00000
19 -16.4423 2.00000
20 -16.3497 2.00000
21 -13.7545 2.00000
22 -13.7317 2.00000
23 -13.4724 2.00000
24 -13.3343 2.00000
25 -13.0201 2.00000
26 -12.9562 2.00000
27 -12.5510 2.00000
28 -12.4198 2.00000
29 -12.4145 2.00000
30 -12.3249 2.00000
31 -11.8303 2.00000
32 -11.7512 2.00000
33 -11.6971 2.00000
34 -11.5970 2.00000
35 -11.5450 2.00000
36 -11.4654 2.00000
37 -10.7322 2.00000
38 -10.6246 2.00000
39 -10.3251 2.00000
40 -10.2317 2.00000
41 -10.0465 2.00000
42 -9.9889 2.00000
43 -9.8888 2.00000
44 -9.8094 2.00000
45 -9.8039 2.00000
46 -9.7784 2.00000
47 -9.7119 2.00000
48 -9.6366 2.00000
49 -9.5606 2.00000
50 -9.5029 2.00000
51 -9.3758 2.00000
52 -9.3369 2.00000
53 -9.2807 2.00000
54 -9.1795 2.00000
55 -9.1697 2.00000
56 -9.1071 2.00000
57 -8.8469 2.00000
58 -8.8056 2.00000
59 -8.7596 2.00000
60 -8.7102 2.00000
61 -8.6377 2.00000
62 -8.4801 2.00000
63 -8.3244 2.00000
64 -8.2521 2.00000
65 -8.2293 2.00000
66 -8.1432 2.00000
67 -8.0343 2.00000
68 -8.0250 2.00000
69 -7.8618 2.00000
70 -7.7930 2.00000
71 -7.7448 2.00000
72 -7.5525 2.00000
73 -7.4885 2.00000
74 -7.4019 2.00000
75 -7.3249 2.00000
76 -7.2407 2.00000
77 -7.2102 2.00000
78 -7.1334 2.00000
79 -7.0870 2.00000
80 -7.0105 2.00000
81 -6.8849 2.00000
82 -6.8496 2.00000
83 -6.7262 2.00000
84 -6.6708 2.00000
85 -6.2703 2.00000
86 -6.2432 2.00000
87 -6.0517 2.00000
88 -6.0312 2.00001
89 -5.8358 2.00197
90 -5.5559 2.06821
91 -5.5131 2.03019
92 -5.4630 1.89962
93 -0.9437 -0.00000
94 -0.7345 -0.00000
95 -0.5539 -0.00000
96 -0.4605 -0.00000
97 -0.2878 -0.00000
98 -0.2728 -0.00000
99 -0.1167 -0.00000
100 -0.0500 -0.00000
101 0.0301 0.00000
102 0.1907 0.00000
103 0.2136 0.00000
104 0.2403 0.00000
105 0.2916 0.00000
106 0.3471 0.00000
107 0.4044 0.00000
108 0.4302 0.00000
109 0.4680 0.00000
110 0.4782 0.00000
111 0.5289 0.00000
112 0.5804 0.00000
113 0.6071 0.00000
114 0.6604 0.00000
115 0.7105 0.00000
116 0.7148 0.00000
117 0.7433 0.00000
118 0.7719 0.00000
119 0.8149 0.00000
120 0.8337 0.00000
121 0.8472 0.00000
122 0.8799 0.00000
123 0.9158 0.00000
124 0.9232 0.00000
125 0.9950 0.00000
126 1.0118 0.00000
127 1.0610 0.00000
128 1.0699 0.00000
129 1.0915 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3042.20436 5493.11015 6114.24147 997.09057 1052.07419 -876.18250
Hartree 5124.33872 7516.30179 8345.39386 768.65211 888.99332 -834.63833
E(xc) -724.04725 -723.57888 -724.06894 0.71162 0.40324 0.01171
Local -10147.71169-14971.46430-16464.07352 -1723.45422 -1928.19874 1723.35092
n-local -63.49976 -63.62130 -66.40706 0.23920 0.55405 1.05529
augment 10.08163 9.30815 11.92398 -2.12649 -0.59248 -0.49719
Kinetic 2734.34263 2716.29179 2758.87619 -41.23067 -13.15996 -13.03608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5286022 -10.8898646 -11.3512747 -0.1178817 0.0736013 0.0638289
in kB -2.0523183 -1.9386105 -2.0207506 -0.0209853 0.0131025 0.0113628
external PRESSURE = -2.0038931 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
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.134E+01 0.179E+00 -.337E+01 0.197E-03 0.571E-04 0.260E-04
-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.175E+01 -.245E+01 0.781E+00 0.236E-03 0.541E-04 0.105E-03
-.491E+02 0.116E+02 0.427E+02 0.468E+02 -.981E+01 -.423E+02 0.229E+01 -.179E+01 -.406E+00 0.111E-03 0.678E-04 0.225E-04
-.629E+02 -.889E+01 0.122E+03 0.618E+02 0.738E+01 -.119E+03 0.114E+01 0.151E+01 -.328E+01 0.104E-04 0.617E-04 0.754E-04
0.881E+02 0.402E+02 -.645E+02 -.851E+02 -.404E+02 0.636E+02 -.302E+01 0.125E+00 0.850E+00 0.437E-04 0.294E-04 0.883E-04
0.119E+03 0.876E+02 0.716E+02 -.116E+03 -.874E+02 -.707E+02 -.294E+01 -.207E+00 -.844E+00 0.107E-03 0.691E-04 0.628E-04
0.101E+02 0.213E+02 -.194E+01 -.649E+01 -.214E+02 0.189E+01 -.368E+01 0.134E+00 0.390E-01 0.266E-03 0.295E-04 -.269E-04
0.267E+01 -.243E+02 0.580E+02 -.214E+01 0.210E+02 -.588E+02 -.552E+00 0.333E+01 0.846E+00 0.148E-03 -.468E-04 0.445E-04
0.174E+03 -.127E+03 -.127E+02 -.176E+03 0.129E+03 0.133E+02 0.221E+01 -.204E+01 -.561E+00 0.154E-03 0.256E-03 -.224E-04
0.909E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.137E+03 0.380E+00 0.872E+00 -.222E+01 -.278E-04 -.351E-05 0.176E-03
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0.383E+01 0.360E+02 0.689E+01 -.610E+01 -.383E+02 -.714E+01 0.226E+01 0.229E+01 0.258E+00 0.650E-06 -.228E-04 0.140E-03
0.144E+02 0.504E+02 0.763E+02 -.169E+02 -.485E+02 -.772E+02 0.248E+01 -.199E+01 0.937E+00 0.241E-04 0.790E-04 0.171E-03
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-.140E+02 -.738E+02 -.133E+03 0.132E+02 0.743E+02 0.136E+03 0.945E+00 -.457E+00 -.220E+01 0.298E-03 0.661E-04 -.445E-05
-.996E+01 -.174E+03 0.178E+02 0.909E+01 0.176E+03 -.186E+02 0.842E+00 -.156E+01 0.987E+00 0.490E-04 -.363E-04 0.116E-03
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.148E+01 -.286E+02 0.411E-03 0.129E-04 -.375E-04
0.143E+03 -.413E+01 0.483E+02 -.141E+03 -.577E+01 -.593E+02 -.111E+01 0.991E+01 0.110E+02 0.481E-03 0.267E-03 0.212E-05
-.146E+02 -.250E+03 -.160E+03 -.146E+02 0.242E+03 0.177E+03 0.293E+02 0.785E+01 -.172E+02 0.268E-03 -.824E-04 -.581E-04
0.764E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.117E+02 0.710E+01 0.302E-03 -.225E-03 0.167E-03
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-.931E+02 0.252E+03 -.141E+03 0.978E+02 -.227E+03 0.166E+03 -.467E+01 -.246E+02 -.251E+02 -.529E-05 0.175E-03 0.160E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.218E-03 0.170E-03 0.102E-03
0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.270E+00 0.154E+01 -.612E+00 0.289E-03 0.292E-04 0.445E-04
0.102E+03 0.132E+03 0.161E+03 -.995E+02 -.147E+03 -.159E+03 -.236E+01 0.152E+02 -.265E+01 0.278E-04 -.134E-04 -.126E-03
0.207E+03 -.308E+02 -.701E+02 -.207E+03 0.212E+02 0.794E+02 -.316E+00 0.961E+01 -.931E+01 -.271E-03 0.137E-03 -.194E-04
-.108E+03 -.944E+02 -.406E+02 0.109E+03 0.953E+02 0.407E+02 -.655E+00 -.839E+00 -.106E+00 0.249E-03 0.215E-03 0.238E-03
-.814E+02 -.127E+03 0.178E+03 0.737E+02 0.140E+03 -.178E+03 0.796E+01 -.136E+02 -.151E+00 -.499E-04 0.626E-04 0.170E-03
-.172E+03 -.917E+02 -.125E+03 0.161E+03 0.954E+02 0.135E+03 0.101E+02 -.382E+01 -.107E+02 -.312E-03 -.356E-04 -.484E-04
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.118E+00 0.384E+01 0.361E+01 0.531E-04 0.252E-04 0.210E-06
0.650E+02 -.537E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.619E-04 -.760E-05 0.898E-05
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0.208E+01 0.715E+02 0.270E+02 -.257E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 0.626E-04 0.105E-04 0.210E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 0.630E-04 0.226E-05 0.468E-04
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.521E+01 -.102E+01 -.652E+00 0.542E-04 0.100E-04 0.320E-04
-.518E+02 -.341E+02 0.770E+01 0.565E+02 0.367E+02 -.774E+01 -.468E+01 -.261E+01 0.355E-01 0.405E-04 0.211E-04 0.504E-05
-.299E+00 0.333E+02 0.646E+02 0.120E+00 -.363E+02 -.691E+02 0.174E+00 0.300E+01 0.443E+01 0.258E-04 0.587E-05 -.265E-04
-.985E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.193E+00 0.338E+01 -.422E+01 0.312E-04 0.992E-05 0.259E-04
-.734E+02 -.912E+02 -.357E+02 0.798E+02 0.963E+02 0.372E+02 -.636E+01 -.509E+01 -.151E+01 0.605E-04 -.202E-05 0.761E-05
-.733E+02 -.477E+02 0.711E+02 0.804E+02 0.494E+02 -.750E+02 -.714E+01 -.164E+01 0.387E+01 0.819E-04 -.306E-04 0.825E-06
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.315E+00 -.192E+01 -.241E+01 0.365E-04 0.602E-04 0.248E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.241E+01 -.629E-05 0.524E-04 -.273E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 -.188E-05 -.442E-04 0.275E-04
0.210E+01 -.336E+01 -.554E+02 -.657E+00 0.435E+01 0.580E+02 -.144E+01 -.988E+00 -.255E+01 0.657E-04 0.129E-04 0.755E-04
-.185E+02 0.493E+02 -.139E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.908E+00 -.780E+00 0.740E-04 -.272E-04 0.404E-04
0.394E+02 0.564E+02 -.506E+01 -.415E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.630E+00 -.809E-05 -.452E-04 0.646E-05
-.353E+02 -.109E+02 0.613E+02 0.410E+02 0.142E+02 -.643E+02 -.565E+01 -.329E+01 0.299E+01 0.134E-03 0.739E-04 -.874E-04
0.832E+02 0.120E+01 0.624E+02 -.893E+02 0.200E+00 -.661E+02 0.603E+01 -.140E+01 0.365E+01 -.124E-03 0.343E-04 -.951E-04
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.844E+02 0.397E+02 0.658E-01 -.673E+01 -.262E+01 -.362E-04 0.163E-04 -.960E-05
0.833E+02 0.412E+01 0.469E+02 -.882E+02 -.501E+01 -.521E+02 0.487E+01 0.893E+00 0.524E+01 -.444E-04 0.292E-04 -.500E-05
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.631E-05 0.306E-04 0.133E-05
-.824E+02 -.493E+01 0.437E+02 0.874E+02 0.544E+01 -.451E+02 -.506E+01 -.515E+00 0.143E+01 -.297E-05 0.193E-04 0.215E-04
-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.174E+02 0.266E+00 0.782E+01 0.201E+01 0.578E-06 0.509E-04 0.400E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 0.318E-04 -.472E-05 0.299E-04
0.149E+02 -.946E+01 -.736E+02 -.151E+02 0.116E+02 0.786E+02 0.197E+00 -.210E+01 -.496E+01 0.127E-04 -.283E-05 0.498E-05
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.653E+02 0.203E+02 0.249E+01 0.475E+01 -.229E+00 0.320E-04 0.366E-04 0.288E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 0.179E-04 -.221E-04 0.127E-04
0.364E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 0.734E-05 0.468E-04 -.355E-04
0.585E+02 0.240E+01 -.243E+02 -.616E+02 -.179E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.252E-05 0.412E-04 0.540E-04
-.215E+02 0.126E+03 -.138E+02 0.223E+02 -.134E+03 0.137E+02 -.796E+00 0.826E+01 0.893E-01 -.983E-06 0.385E-04 0.347E-04
0.163E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.119E+03 0.318E+01 0.805E+00 0.765E+01 -.448E-04 0.122E-04 -.600E-04
-.562E+02 0.216E+02 -.397E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.328E-05 0.596E-04 0.291E-05
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.206E-01 0.237E+01 -.114E-04 0.390E-04 0.454E-04
0.114E+02 -.508E+02 -.264E+02 -.131E+02 0.534E+02 0.266E+02 0.168E+01 -.255E+01 -.276E+00 0.667E-04 -.663E-04 -.191E-04
0.190E+01 0.144E+02 -.518E+02 -.292E+01 -.166E+02 0.537E+02 0.103E+01 0.218E+01 -.195E+01 0.491E-04 0.595E-04 -.532E-04
0.254E+02 -.326E+02 0.125E+01 -.284E+02 0.326E+02 -.101E+01 0.299E+01 0.179E-01 -.241E+00 0.425E-04 -.226E-05 0.139E-04
-.228E+02 -.640E+02 0.646E+00 0.239E+02 0.668E+02 -.114E+00 -.102E+01 -.285E+01 -.545E+00 -.194E-05 -.645E-04 0.289E-04
0.194E+02 0.336E+02 0.654E+02 -.229E+02 -.388E+02 -.686E+02 0.346E+01 0.533E+01 0.320E+01 0.626E-07 0.304E-04 0.299E-04
-.886E+02 -.241E+02 0.530E+02 0.950E+02 0.246E+02 -.555E+02 -.657E+01 -.547E+00 0.258E+01 -.409E-04 -.260E-05 0.478E-04
-.781E+02 0.422E+02 -.381E+02 0.827E+02 -.476E+02 0.401E+02 -.453E+01 0.530E+01 -.203E+01 -.146E-03 0.104E-03 -.772E-04
-.670E+02 -.730E+02 0.139E+02 0.707E+02 0.788E+02 -.168E+02 -.360E+01 -.566E+01 0.283E+01 -.129E-03 -.149E-03 0.357E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.225E+02 0.923E+02 0.497E-12 -.398E-12 -.501E-12 0.429E+02 -.224E+02 -.923E+02 0.371E-02 0.220E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58883 11.00505 6.33248 0.011981 0.000965 -0.002396
10.96657 8.82552 8.52952 0.004813 -0.000485 -0.000454
13.71695 10.69704 6.17548 0.013281 0.001366 -0.004741
17.67029 6.64793 4.64579 0.006719 0.010119 -0.003021
15.74993 7.49202 6.94998 0.009152 -0.001096 -0.002863
15.36492 4.65402 4.02252 -0.000418 0.004488 0.000684
10.01769 10.34490 7.99868 -0.052791 -0.018638 -0.008979
12.24567 11.84908 6.26925 -0.022059 -0.008886 0.002348
6.86078 10.01735 8.33835 -0.068393 -0.001962 0.013994
5.18936 8.35693 10.18673 0.001173 0.002255 -0.002892
6.73820 7.04290 7.84998 -0.005546 0.014248 0.004856
17.52717 7.31899 6.40084 -0.003425 -0.054691 0.009166
17.19168 4.86665 4.37608 -0.005935 -0.014673 0.007480
19.51879 9.71651 6.90523 -0.013669 -0.046378 0.028181
19.24532 11.89066 8.96532 0.122451 0.042058 0.103817
18.33532 12.41097 6.12579 -0.024616 0.023699 0.101709
10.11477 11.55023 9.12727 0.024311 0.024674 0.002550
8.42847 9.90608 7.87907 0.117581 0.014078 -0.015924
12.29435 12.73508 7.69630 0.005877 0.005200 0.009085
12.25496 12.86689 4.95286 0.012298 0.018933 -0.009291
18.38703 6.33751 7.42114 0.000211 0.027112 -0.006485
18.20565 8.81964 6.47528 0.035680 0.048970 0.004363
17.64822 4.09363 5.79084 -0.010359 0.011967 -0.002831
18.08226 4.12571 3.17841 0.007361 -0.001943 0.016278
6.27093 8.44290 8.80978 0.002863 0.004745 -0.001841
6.77475 7.29174 6.14657 0.014196 0.003881 0.001855
3.76382 9.32348 10.07995 0.015500 0.010230 0.017665
19.05270 11.33724 7.31084 -0.026262 -0.000043 -0.073452
18.66600 12.02974 4.48044 0.169151 -0.139404 -0.212749
20.83419 12.28691 9.51054 -0.311612 -0.055828 0.019271
10.57532 10.19637 5.58192 0.002941 0.000235 0.002521
9.84054 11.74787 6.00250 -0.005493 -0.001994 0.000359
10.82850 12.19355 8.93125 -0.018870 -0.016291 0.004906
10.86674 8.00568 7.80192 -0.001159 -0.001314 0.001713
10.58639 8.46435 9.49692 0.000383 -0.002953 0.004803
12.03805 9.04515 8.65355 -0.003269 -0.002319 0.000317
14.67125 11.24884 6.16429 -0.006546 0.002024 0.002044
13.67464 10.08432 5.26125 -0.004459 0.007519 0.002280
13.74593 10.01354 7.03675 -0.010413 0.012317 -0.000713
13.05111 13.32242 7.85038 -0.003900 0.003057 0.001481
13.10578 13.04170 4.52113 -0.013201 0.001088 0.003788
6.68670 10.93056 9.50832 0.002511 0.000382 -0.000307
6.09466 10.54866 7.17266 0.003465 0.000334 0.002613
4.80303 6.92239 10.30971 0.002488 0.005751 0.001080
5.88065 8.84316 11.41576 0.000389 0.002986 -0.002763
8.11583 6.60923 8.22398 0.001898 -0.002903 -0.004044
5.74456 5.97474 8.15499 -0.003149 -0.003357 -0.000336
7.56840 7.77046 5.72724 -0.004479 -0.000046 -0.000735
5.92070 7.50388 5.63652 -0.011712 0.007450 -0.008790
3.75859 10.27546 10.43661 0.000328 -0.005371 -0.007321
3.08419 9.20390 9.33351 -0.008925 0.002337 -0.007726
17.08789 7.28338 3.95633 0.002234 -0.001566 0.002490
18.73021 6.75093 4.35182 -0.003370 -0.000992 0.001447
18.33940 5.39534 7.15833 0.001072 -0.017340 -0.004770
15.17741 8.15130 6.28149 0.004602 -0.005455 -0.007448
15.71280 7.92259 7.96211 -0.000937 -0.002434 0.006410
15.24588 6.51462 6.98537 -0.001902 -0.016375 0.000707
15.08518 3.59194 3.95290 0.004688 -0.006753 0.002170
15.08745 5.13734 3.07212 -0.005830 -0.001932 -0.001061
14.75235 5.11207 4.81370 0.001601 -0.003944 0.003625
17.73088 3.12708 5.75718 0.006541 -0.004686 -0.003819
17.68715 4.04621 2.29751 -0.008550 -0.001351 -0.022937
20.17897 9.14098 8.11561 -0.003986 0.004716 -0.013914
20.46976 9.70867 5.75581 0.002645 0.001383 -0.013076
18.42194 13.13364 9.06695 -0.001031 -0.010194 -0.017472
18.75658 10.83148 9.89359 -0.001743 -0.000636 -0.023281
16.84352 12.39470 6.24084 -0.003991 0.005749 0.000372
18.84524 13.78802 6.39754 -0.001705 -0.011940 -0.012204
18.17710 11.25486 4.03045 0.039383 0.106697 0.059338
19.61963 12.09683 4.11631 -0.190791 -0.004164 0.084232
21.47064 11.54463 9.77852 0.104771 -0.103105 0.035860
21.33783 13.06638 9.10433 0.107954 0.140436 -0.067226
-----------------------------------------------------------------------------------
total drift: -0.002245 0.026439 0.005258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5376006926 eV
energy without entropy= -383.5766896856 energy(sigma->0) = -383.55063036
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.960 0.317 1.949
9 0.674 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.896
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 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 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 305.020
User time (sec): 300.749
System time (sec): 4.271
Elapsed time (sec): 305.101
Maximum memory used (kb): 2885296.
Average memory used (kb): N/A
Minor page faults: 243992
Major page faults: 0
Voluntary context switches: 3174