./iterations/neb0_image04_iter5_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 00:23:15
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 0.355 0.545 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.638 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.587 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.74 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.73
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.11
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.269- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354804180 0.545453970 0.422428730
0.367394600 0.436479590 0.568883030
0.459065760 0.530033900 0.411970520
0.587178240 0.337229400 0.309439710
0.523167780 0.379428140 0.463016480
0.510325600 0.237532370 0.267897530
0.335716200 0.512429970 0.533479090
0.410008780 0.587585210 0.418254500
0.230486840 0.496028070 0.556166430
0.174819090 0.413013460 0.679421530
0.226445390 0.347336040 0.523630580
0.582381660 0.370720730 0.426447200
0.571222020 0.248128060 0.291532540
0.648783060 0.490628870 0.460147200
0.639707480 0.599398280 0.597656260
0.609354020 0.625409950 0.408148150
0.339002990 0.572702520 0.608739600
0.282855080 0.490448830 0.525537990
0.411637160 0.631976390 0.513328600
0.410348980 0.638478720 0.330450560
0.611033440 0.321708440 0.494444840
0.605047830 0.445848650 0.431427590
0.586500770 0.209492020 0.385795920
0.600929520 0.211152890 0.211647330
0.210856930 0.417351890 0.587588040
0.227676870 0.359681480 0.410031540
0.127307900 0.461323500 0.672267170
0.633219200 0.571735630 0.486891630
0.620414540 0.606292380 0.298054700
0.692489660 0.619103050 0.633649590
0.354341510 0.505014850 0.372394180
0.329860760 0.582609230 0.400429620
0.362781490 0.604854150 0.595691450
0.364064600 0.395479410 0.520381670
0.354713320 0.418420230 0.633380120
0.403102190 0.447454810 0.577169230
0.490876130 0.557620050 0.411204000
0.457660270 0.499391070 0.350994870
0.460040090 0.495872980 0.469366840
0.436882750 0.661296670 0.523620110
0.438696750 0.647269320 0.301684230
0.224718300 0.541718960 0.634161820
0.204981840 0.522620800 0.478447120
0.161930230 0.341296020 0.687571950
0.197855090 0.437339870 0.761337700
0.272383650 0.325647180 0.548553850
0.193324000 0.293921110 0.543930190
0.254106970 0.383706250 0.382097240
0.199202310 0.370372640 0.376034650
0.127115970 0.508917740 0.696029400
0.104637990 0.455392630 0.622487490
0.567754090 0.368983270 0.263487480
0.622500910 0.342358110 0.289848810
0.609471650 0.274575710 0.476960590
0.504078040 0.412357660 0.418533120
0.521925040 0.400955190 0.530563130
0.506359620 0.330556570 0.465438340
0.500984910 0.184415330 0.263241220
0.501084010 0.261696160 0.204524160
0.489898490 0.260439660 0.320625880
0.589168370 0.161147630 0.383552770
0.587729040 0.207121210 0.152914770
0.670776460 0.461858690 0.540728070
0.680495990 0.490246730 0.383443130
0.612232480 0.661544070 0.604246710
0.623381790 0.546368960 0.659450240
0.559656190 0.624501250 0.415826850
0.626323800 0.694179760 0.426323410
0.604099760 0.567588630 0.268527900
0.652091130 0.609671610 0.274251530
0.713887960 0.581993900 0.651657440
0.709474440 0.658217870 0.606598440
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)
0.35480418 0.54545397 0.42242873
0.36739460 0.43647959 0.56888303
0.45906576 0.53003390 0.41197052
0.58717824 0.33722940 0.30943971
0.52316778 0.37942814 0.46301648
0.51032560 0.23753237 0.26789753
0.33571620 0.51242997 0.53347909
0.41000878 0.58758521 0.41825450
0.23048684 0.49602807 0.55616643
0.17481909 0.41301346 0.67942153
0.22644539 0.34733604 0.52363058
0.58238166 0.37072073 0.42644720
0.57122202 0.24812806 0.29153254
0.64878306 0.49062887 0.46014720
0.63970748 0.59939828 0.59765626
0.60935402 0.62540995 0.40814815
0.33900299 0.57270252 0.60873960
0.28285508 0.49044883 0.52553799
0.41163716 0.63197639 0.51332860
0.41034898 0.63847872 0.33045056
0.61103344 0.32170844 0.49444484
0.60504783 0.44584865 0.43142759
0.58650077 0.20949202 0.38579592
0.60092952 0.21115289 0.21164733
0.21085693 0.41735189 0.58758804
0.22767687 0.35968148 0.41003154
0.12730790 0.46132350 0.67226717
0.63321920 0.57173563 0.48689163
0.62041454 0.60629238 0.29805470
0.69248966 0.61910305 0.63364959
0.35434151 0.50501485 0.37239418
0.32986076 0.58260923 0.40042962
0.36278149 0.60485415 0.59569145
0.36406460 0.39547941 0.52038167
0.35471332 0.41842023 0.63338012
0.40310219 0.44745481 0.57716923
0.49087613 0.55762005 0.41120400
0.45766027 0.49939107 0.35099487
0.46004009 0.49587298 0.46936684
0.43688275 0.66129667 0.52362011
0.43869675 0.64726932 0.30168423
0.22471830 0.54171896 0.63416182
0.20498184 0.52262080 0.47844712
0.16193023 0.34129602 0.68757195
0.19785509 0.43733987 0.76133770
0.27238365 0.32564718 0.54855385
0.19332400 0.29392111 0.54393019
0.25410697 0.38370625 0.38209724
0.19920231 0.37037264 0.37603465
0.12711597 0.50891774 0.69602940
0.10463799 0.45539263 0.62248749
0.56775409 0.36898327 0.26348748
0.62250091 0.34235811 0.28984881
0.60947165 0.27457571 0.47696059
0.50407804 0.41235766 0.41853312
0.52192504 0.40095519 0.53056313
0.50635962 0.33055657 0.46543834
0.50098491 0.18441533 0.26324122
0.50108401 0.26169616 0.20452416
0.48989849 0.26043966 0.32062588
0.58916837 0.16114763 0.38355277
0.58772904 0.20712121 0.15291477
0.67077646 0.46185869 0.54072807
0.68049599 0.49024673 0.38344313
0.61223248 0.66154407 0.60424671
0.62338179 0.54636896 0.65945024
0.55965619 0.62450125 0.41582685
0.62632380 0.69417976 0.42632341
0.60409976 0.56758863 0.26852790
0.65209113 0.60967161 0.27425153
0.71388796 0.58199390 0.65165744
0.70947444 0.65821787 0.60659844
position of ions in cartesian coordinates (Angst):
10.64412540 10.90907940 6.33643095
11.02183800 8.72959180 8.53324545
13.77197280 10.60067800 6.17955780
17.61534720 6.74458800 4.64159565
15.69503340 7.58856280 6.94524720
15.30976800 4.75064740 4.01846295
10.07148600 10.24859940 8.00218635
12.30026340 11.75170420 6.27381750
6.91460520 9.92056140 8.34249645
5.24457270 8.26026920 10.19132295
6.79336170 6.94672080 7.85445870
17.47144980 7.41441460 6.39670800
17.13666060 4.96256120 4.37298810
19.46349180 9.81257740 6.90220800
19.19122440 11.98796560 8.96484390
18.28062060 12.50819900 6.12222225
10.17008970 11.45405040 9.13109400
8.48565240 9.80897660 7.88306985
12.34911480 12.63952780 7.69992900
12.31046940 12.76957440 4.95675840
18.33100320 6.43416880 7.41667260
18.15143490 8.91697300 6.47141385
17.59502310 4.18984040 5.78693880
18.02788560 4.22305780 3.17470995
6.32570790 8.34703780 8.81382060
6.83030610 7.19362960 6.15047310
3.81923700 9.22647000 10.08400755
18.99657600 11.43471260 7.30337445
18.61243620 12.12584760 4.47082050
20.77468980 12.38206100 9.50474385
10.63024530 10.10029700 5.58591270
9.89582280 11.65218460 6.00644430
10.88344470 12.09708300 8.93537175
10.92193800 7.90958820 7.80572505
10.64139960 8.36840460 9.50070180
12.09306570 8.94909620 8.65753845
14.72628390 11.15240100 6.16806000
13.72980810 9.98782140 5.26492305
13.80120270 9.91745960 7.04050260
13.10648250 13.22593340 7.85430165
13.16090250 12.94538640 4.52526345
6.74154900 10.83437920 9.51242730
6.14945520 10.45241600 7.17670680
4.85790690 6.82592040 10.31357925
5.93565270 8.74679740 11.42006550
8.17150950 6.51294360 8.22830775
5.79972000 5.87842220 8.15895285
7.62320910 7.67412500 5.73145860
5.97606930 7.40745280 5.64051975
3.81347910 10.17835480 10.44044100
3.13913970 9.10785260 9.33731235
17.03262270 7.37966540 3.95231220
18.67502730 6.84716220 4.34773215
18.28414950 5.49151420 7.15440885
15.12234120 8.24715320 6.27799680
15.65775120 8.01910380 7.95844695
15.19078860 6.61113140 6.98157510
15.02954730 3.68830660 3.94861830
15.03252030 5.23392320 3.06786240
14.69695470 5.20879320 4.80938820
17.67505110 3.22295260 5.75329155
17.63187120 4.14242420 2.29372155
20.12329380 9.23717380 8.11092105
20.41487970 9.80493460 5.75164695
18.36697440 13.23088140 9.06370065
18.70145370 10.92737920 9.89175360
16.78968570 12.49002500 6.23740275
18.78971400 13.88359520 6.39485115
18.12299280 11.35177260 4.02791850
19.56273390 12.19343220 4.11377295
21.41663880 11.63987800 9.77486160
21.28423320 13.16435740 9.09897660
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 4252 (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) : 0.1618809E+04 (-0.4227961E+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 = 14853.62780691
-Hartree energ DENC = -20371.86114727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74707321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01782083
eigenvalues EBANDS = -932.53688883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.80897537 eV
energy without entropy = 1618.82679620 energy(sigma->0) = 1618.81491565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320894E+04 (-0.1241810E+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 = 14853.62780691
-Hartree energ DENC = -20371.86114727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74707321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04802473
eigenvalues EBANDS = -2253.49652413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.91518563 eV
energy without entropy = 297.86716090 energy(sigma->0) = 297.89917739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520255E+03 (-0.6484660E+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 = 14853.62780691
-Hartree energ DENC = -20371.86114727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74707321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01916408
eigenvalues EBANDS = -2905.49320400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11035489 eV
energy without entropy = -354.12951897 energy(sigma->0) = -354.11674291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7912848E+02 (-0.7878773E+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 = 14853.62780691
-Hartree energ DENC = -20371.86114727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74707321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037812
eigenvalues EBANDS = -2984.63289454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23883138 eV
energy without entropy = -433.26920950 energy(sigma->0) = -433.24895742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845704E+01 (-0.1843422E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2939192 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -20371.86114727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74707321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057408
eigenvalues EBANDS = -2986.47879454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08453543 eV
energy without entropy = -435.11510951 energy(sigma->0) = -435.09472679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4601855E+02 (-0.1504655E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3952621 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -20798.60242945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09691767
PAW double counting = 10127.02764666 -9981.54200765
entropy T*S EENTRO = 0.04380124
eigenvalues EBANDS = -2533.95943073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06598974 eV
energy without entropy = -389.10979098 energy(sigma->0) = -389.08059016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3498613E+01 (-0.1237728E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1016617 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -20938.36000307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28520192
PAW double counting = 15028.41061547 -14883.64320991
entropy T*S EENTRO = 0.04556590
eigenvalues EBANDS = -2398.17506002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56737720 eV
energy without entropy = -385.61294310 energy(sigma->0) = -385.58256584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429806E+01 (-0.2697163E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1978329 magnetization
Broyden mixing:
rms(total) = 0.43208E+00 rms(broyden)= 0.43200E+00
rms(prec ) = 0.45072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.2467 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21008.95305270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27707048
PAW double counting = 17258.86571091 -17114.30968846
entropy T*S EENTRO = 0.02554645
eigenvalues EBANDS = -2329.91267075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13757157 eV
energy without entropy = -384.16311802 energy(sigma->0) = -384.14608706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5601959E+00 (-0.8085586E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1693184 magnetization
Broyden mixing:
rms(total) = 0.12068E+00 rms(broyden)= 0.12045E+00
rms(prec ) = 0.14144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
2.3002 1.0947 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21088.22260075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38977498
PAW double counting = 18905.60173380 -18761.34307808
entropy T*S EENTRO = 0.03134711
eigenvalues EBANDS = -2253.90406522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57737564 eV
energy without entropy = -383.60872275 energy(sigma->0) = -383.58782468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5638036E-01 (-0.4657485E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1593562 magnetization
Broyden mixing:
rms(total) = 0.79368E-01 rms(broyden)= 0.79188E-01
rms(prec ) = 0.95395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.2541 1.3530 1.0202 1.0202 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21106.41516886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95560754
PAW double counting = 19008.71757137 -18864.43277445
entropy T*S EENTRO = 0.02896241
eigenvalues EBANDS = -2236.24470580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52099528 eV
energy without entropy = -383.54995769 energy(sigma->0) = -383.53064942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2712299E-01 (-0.3237666E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1559711 magnetization
Broyden mixing:
rms(total) = 0.67401E-01 rms(broyden)= 0.67348E-01
rms(prec ) = 0.81916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.1799 1.7064 1.0742 1.0742 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21119.27800292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21460458
PAW double counting = 19001.46127023 -18857.12472292
entropy T*S EENTRO = 0.04072355
eigenvalues EBANDS = -2223.67725732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49387229 eV
energy without entropy = -383.53459583 energy(sigma->0) = -383.50744680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.1676895E-01 (-0.1661253E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1533449 magnetization
Broyden mixing:
rms(total) = 0.81588E-01 rms(broyden)= 0.81330E-01
rms(prec ) = 0.93103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.2231 2.2231 1.1910 1.1910 1.0208 0.5792 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21137.49159442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56502309
PAW double counting = 18995.24882229 -18850.85725563
entropy T*S EENTRO = 0.03991217
eigenvalues EBANDS = -2205.85152334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47710333 eV
energy without entropy = -383.51701550 energy(sigma->0) = -383.49040739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1587063E-01 (-0.4200798E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1531566 magnetization
Broyden mixing:
rms(total) = 0.47154E-01 rms(broyden)= 0.47128E-01
rms(prec ) = 0.55837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.6153 2.6153 1.1045 1.1045 0.8890 0.8890 0.6061 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21149.59392526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77818644
PAW double counting = 18988.66608586 -18844.23783433
entropy T*S EENTRO = 0.03962727
eigenvalues EBANDS = -2193.98288519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46123270 eV
energy without entropy = -383.50085997 energy(sigma->0) = -383.47444179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4845832E-03 (-0.1366886E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1522263 magnetization
Broyden mixing:
rms(total) = 0.41759E-01 rms(broyden)= 0.41613E-01
rms(prec ) = 0.48691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.6158 2.6158 1.1121 1.1121 0.9542 0.9542 0.6436 0.6436 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21160.14046327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93814651
PAW double counting = 18965.45035599 -18820.99571714
entropy T*S EENTRO = 0.04073389
eigenvalues EBANDS = -2183.62428579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46171728 eV
energy without entropy = -383.50245118 energy(sigma->0) = -383.47529525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1719108E-02 (-0.1124916E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1501480 magnetization
Broyden mixing:
rms(total) = 0.23704E-01 rms(broyden)= 0.23607E-01
rms(prec ) = 0.30396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
3.1008 2.5727 1.1554 1.1554 1.0681 1.0681 0.9223 0.6420 0.6420 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21162.71014522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97179070
PAW double counting = 18963.36743507 -18818.91405462
entropy T*S EENTRO = 0.03963379
eigenvalues EBANDS = -2181.08760861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46343639 eV
energy without entropy = -383.50307018 energy(sigma->0) = -383.47664765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1015236E-01 (-0.6587976E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1498820 magnetization
Broyden mixing:
rms(total) = 0.16447E-01 rms(broyden)= 0.16318E-01
rms(prec ) = 0.21506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
3.4940 2.5462 1.5016 1.5016 1.0293 1.0293 0.8365 0.8365 0.6748 0.6748
0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21172.13244580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07076212
PAW double counting = 18943.36046445 -18798.89317743
entropy T*S EENTRO = 0.04118530
eigenvalues EBANDS = -2171.78988990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47358875 eV
energy without entropy = -383.51477405 energy(sigma->0) = -383.48731719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1251983E-01 (-0.4225751E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1488637 magnetization
Broyden mixing:
rms(total) = 0.93660E-02 rms(broyden)= 0.93327E-02
rms(prec ) = 0.12393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
3.9975 2.4872 1.8200 1.1618 1.1618 1.0579 1.0579 0.6786 0.6786 0.7386
0.7386 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21179.62699489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13055041
PAW double counting = 18933.54787144 -18789.07899619
entropy T*S EENTRO = 0.04026009
eigenvalues EBANDS = -2164.36831195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48610859 eV
energy without entropy = -383.52636868 energy(sigma->0) = -383.49952862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7119059E-02 (-0.3120072E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1490006 magnetization
Broyden mixing:
rms(total) = 0.13347E-01 rms(broyden)= 0.13325E-01
rms(prec ) = 0.15277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
4.4372 2.4012 2.2178 1.2901 1.2901 1.1268 1.1268 0.9561 0.6628 0.6628
0.6373 0.6373 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21183.51921754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15724273
PAW double counting = 18929.63472076 -18785.16342401
entropy T*S EENTRO = 0.04071707
eigenvalues EBANDS = -2160.51277915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49322765 eV
energy without entropy = -383.53394471 energy(sigma->0) = -383.50680000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8728865E-02 (-0.1562014E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1487624 magnetization
Broyden mixing:
rms(total) = 0.71580E-02 rms(broyden)= 0.71080E-02
rms(prec ) = 0.86616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
5.6019 2.6331 2.3073 1.6774 1.1607 1.1607 1.0360 1.0360 0.6633 0.6633
0.9209 0.7411 0.5965 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21186.80018780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16867357
PAW double counting = 18931.32265361 -18786.85166890
entropy T*S EENTRO = 0.04000316
eigenvalues EBANDS = -2157.25094268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50195651 eV
energy without entropy = -383.54195968 energy(sigma->0) = -383.51529090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6476895E-02 (-0.7073329E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1489145 magnetization
Broyden mixing:
rms(total) = 0.43884E-02 rms(broyden)= 0.43471E-02
rms(prec ) = 0.51829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
5.9839 2.5679 2.4993 1.3932 1.3932 1.2283 1.0841 1.0841 0.6624 0.6624
0.8318 0.8318 0.6825 0.5970 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21188.94693309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17025508
PAW double counting = 18930.64621869 -18786.17350779
entropy T*S EENTRO = 0.04045267
eigenvalues EBANDS = -2155.11443147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50843341 eV
energy without entropy = -383.54888607 energy(sigma->0) = -383.52191763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2710605E-02 (-0.1410823E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1487990 magnetization
Broyden mixing:
rms(total) = 0.28445E-02 rms(broyden)= 0.28358E-02
rms(prec ) = 0.35506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
6.5574 3.0888 2.4358 1.6928 1.6928 1.0182 1.0182 1.1379 1.0770 1.0770
0.6649 0.6649 0.7684 0.7684 0.5573 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21189.47684287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16975194
PAW double counting = 18931.95623131 -18787.48304517
entropy T*S EENTRO = 0.04017853
eigenvalues EBANDS = -2154.58693025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51114401 eV
energy without entropy = -383.55132254 energy(sigma->0) = -383.52453685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5207348E-02 (-0.3264288E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1486152 magnetization
Broyden mixing:
rms(total) = 0.29906E-02 rms(broyden)= 0.29877E-02
rms(prec ) = 0.34499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
7.2041 3.4386 2.3831 1.7638 1.7638 1.2609 1.1112 1.1112 1.0336 1.0336
0.9463 0.6625 0.6625 0.7504 0.7504 0.5611 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.08133033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16162008
PAW double counting = 18936.00793458 -18791.53492498
entropy T*S EENTRO = 0.04010798
eigenvalues EBANDS = -2153.97927120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51635136 eV
energy without entropy = -383.55645934 energy(sigma->0) = -383.52972069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1754113E-02 (-0.8869040E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486428 magnetization
Broyden mixing:
rms(total) = 0.11270E-02 rms(broyden)= 0.11121E-02
rms(prec ) = 0.13615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
7.6107 3.7059 2.2444 2.2444 1.6199 1.6199 1.1093 1.1093 0.9909 0.9909
0.9954 0.9954 0.6627 0.6627 0.7768 0.7768 0.5666 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.27387892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15783786
PAW double counting = 18936.41769459 -18791.94437995
entropy T*S EENTRO = 0.04026567
eigenvalues EBANDS = -2153.78515723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51810547 eV
energy without entropy = -383.55837115 energy(sigma->0) = -383.53152736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1404927E-02 (-0.7042162E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486934 magnetization
Broyden mixing:
rms(total) = 0.70804E-03 rms(broyden)= 0.70715E-03
rms(prec ) = 0.85234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
7.9114 4.3085 2.4898 2.4898 1.5547 1.5547 1.1263 1.1263 1.2484 0.6627
0.6627 0.9943 0.9943 0.9150 0.9150 0.7845 0.7845 0.5663 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.32503866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15412435
PAW double counting = 18935.91131891 -18791.43760416
entropy T*S EENTRO = 0.04026522
eigenvalues EBANDS = -2153.73208856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51951040 eV
energy without entropy = -383.55977562 energy(sigma->0) = -383.53293214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5869052E-03 (-0.2364020E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486352 magnetization
Broyden mixing:
rms(total) = 0.53881E-03 rms(broyden)= 0.53666E-03
rms(prec ) = 0.64130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.4172 4.6288 2.6062 2.6062 1.9024 1.9024 1.0870 1.0870 1.1993 1.1993
0.6628 0.6628 0.9699 0.9699 0.9557 0.9557 0.7717 0.7717 0.5661 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.36856133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15385056
PAW double counting = 18936.24768767 -18791.77407995
entropy T*S EENTRO = 0.04027776
eigenvalues EBANDS = -2153.68878451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52009730 eV
energy without entropy = -383.56037506 energy(sigma->0) = -383.53352322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3576992E-03 (-0.1589059E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486122 magnetization
Broyden mixing:
rms(total) = 0.53084E-03 rms(broyden)= 0.52948E-03
rms(prec ) = 0.59273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.4893 5.0857 2.6385 2.6385 1.8819 1.8819 1.1288 1.1288 1.1731 1.1731
1.1071 0.9720 0.9720 0.6629 0.6629 0.8685 0.8685 0.7972 0.7972 0.5664
0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38894115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15346784
PAW double counting = 18935.62698259 -18791.15333497
entropy T*S EENTRO = 0.04024278
eigenvalues EBANDS = -2153.66838460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52045500 eV
energy without entropy = -383.56069778 energy(sigma->0) = -383.53386926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9334868E-04 (-0.5558509E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1486231 magnetization
Broyden mixing:
rms(total) = 0.22697E-03 rms(broyden)= 0.22619E-03
rms(prec ) = 0.27296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
8.5806 5.2561 2.8238 2.6238 1.9625 1.9625 1.4427 1.4427 1.0969 1.0969
1.1787 0.9886 0.9886 0.6628 0.6628 0.9840 0.9840 0.8068 0.8068 0.7945
0.5664 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38073633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15327297
PAW double counting = 18935.64567306 -18791.17206054
entropy T*S EENTRO = 0.04025228
eigenvalues EBANDS = -2153.67646231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52054835 eV
energy without entropy = -383.56080064 energy(sigma->0) = -383.53396578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9601816E-04 (-0.5552564E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1486309 magnetization
Broyden mixing:
rms(total) = 0.28705E-03 rms(broyden)= 0.28564E-03
rms(prec ) = 0.31725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
8.7240 5.6387 3.0939 2.4554 2.2981 1.7305 1.7305 1.1595 1.1595 1.3051
1.0315 1.0315 1.0505 1.0505 0.6628 0.6628 0.9063 0.9063 0.9139 0.7887
0.7887 0.5663 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38065310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15328775
PAW double counting = 18935.51104089 -18791.03744065
entropy T*S EENTRO = 0.04025737
eigenvalues EBANDS = -2153.67664913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52064437 eV
energy without entropy = -383.56090174 energy(sigma->0) = -383.53406349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3924448E-04 (-0.2002535E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1486245 magnetization
Broyden mixing:
rms(total) = 0.16022E-03 rms(broyden)= 0.16010E-03
rms(prec ) = 0.17910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
8.7658 5.7178 3.2536 2.3915 2.3915 1.7067 1.7067 1.2386 1.2386 0.2822
1.2152 1.0180 1.0180 0.6628 0.6628 1.0870 1.0870 0.9456 0.9456 0.9918
0.7957 0.7957 0.8147 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38443829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15343632
PAW double counting = 18935.48117512 -18791.00763028
entropy T*S EENTRO = 0.04024593
eigenvalues EBANDS = -2153.67298493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52068362 eV
energy without entropy = -383.56092955 energy(sigma->0) = -383.53409893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1605599E-04 (-0.9871249E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1486222 magnetization
Broyden mixing:
rms(total) = 0.68982E-04 rms(broyden)= 0.68717E-04
rms(prec ) = 0.86788E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
8.8363 6.0159 3.6597 2.3748 2.3748 2.0102 1.6392 1.6392 1.1858 1.1858
1.3250 1.0631 1.0631 0.2822 0.6628 0.6628 0.9804 0.9804 1.0330 1.0330
0.8729 0.8729 0.8015 0.8015 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38333704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15342456
PAW double counting = 18935.46689634 -18790.99334946
entropy T*S EENTRO = 0.04024303
eigenvalues EBANDS = -2153.67408961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52069967 eV
energy without entropy = -383.56094270 energy(sigma->0) = -383.53411401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2067444E-04 (-0.7714032E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1486206 magnetization
Broyden mixing:
rms(total) = 0.48577E-04 rms(broyden)= 0.48284E-04
rms(prec ) = 0.58537E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
8.9743 6.2631 4.2246 2.6367 2.4957 1.8773 1.8773 1.1879 1.1879 1.3835
1.3835 1.2763 1.0326 1.0326 0.2822 0.6628 0.6628 0.9871 0.9871 0.9663
0.9663 0.8975 0.8975 0.7984 0.7984 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38312158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15343970
PAW double counting = 18935.49724168 -18791.02370252
entropy T*S EENTRO = 0.04023926
eigenvalues EBANDS = -2153.67432938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52072035 eV
energy without entropy = -383.56095960 energy(sigma->0) = -383.53413343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7937680E-05 (-0.3475956E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1486206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.62780691
-Hartree energ DENC = -21190.38148656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15338025
PAW double counting = 18935.48488072 -18791.01134238
entropy T*S EENTRO = 0.04023668
eigenvalues EBANDS = -2153.67590950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52072828 eV
energy without entropy = -383.56096496 energy(sigma->0) = -383.53414051
--------------------------------------------------------------------------------------------------------
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 -57.6002 2 -57.5232 3 -57.9097 4 -57.7038 5 -57.6148
6 -58.0367 7 -93.1683 8 -93.4630 9 -93.2915 10 -93.0075
11 -92.9605 12 -93.2437 13 -93.6023 14 -93.2828 15 -93.0403
16 -93.1569 17 -79.4729 18 -79.9167 19 -80.3981 20 -80.1486
21 -79.5641 22 -79.9170 23 -80.5182 24 -80.2938 25 -72.1741
26 -72.3538 27 -72.4978 28 -72.1425 29 -72.6182 30 -72.4060
31 -41.7051 32 -41.6244 33 -43.5289 34 -41.3350 35 -41.2814
36 -41.3671 37 -41.7067 38 -41.7500 39 -41.6875 40 -44.7488
41 -44.5711 42 -40.0462 43 -39.9466 44 -40.0090 45 -40.0043
46 -39.9125 47 -39.9949 48 -43.0634 49 -43.0795 50 -43.1936
51 -43.2074 52 -41.8311 53 -41.7345 54 -43.6396 55 -41.4675
56 -41.4016 57 -41.4723 58 -41.8177 59 -41.8720 60 -41.8061
61 -44.8272 62 -44.7274 63 -40.0665 64 -40.0041 65 -40.0984
66 -40.0732 67 -40.1296 68 -40.1481 69 -43.3205 70 -43.3002
71 -43.1270 72 -43.1388
E-fermi : -5.3467 XC(G=0): -1.0392 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0779 2.00000
2 -24.9098 2.00000
3 -24.5125 2.00000
4 -24.4025 2.00000
5 -24.2589 2.00000
6 -24.2077 2.00000
7 -23.7322 2.00000
8 -23.6815 2.00000
9 -20.8041 2.00000
10 -20.6834 2.00000
11 -20.5612 2.00000
12 -20.4972 2.00000
13 -19.7892 2.00000
14 -19.7348 2.00000
15 -17.3331 2.00000
16 -17.2256 2.00000
17 -16.8481 2.00000
18 -16.7311 2.00000
19 -16.4379 2.00000
20 -16.3407 2.00000
21 -13.7453 2.00000
22 -13.7342 2.00000
23 -13.4645 2.00000
24 -13.3292 2.00000
25 -13.0075 2.00000
26 -12.9724 2.00000
27 -12.5481 2.00000
28 -12.4154 2.00000
29 -12.4058 2.00000
30 -12.3337 2.00000
31 -11.8261 2.00000
32 -11.7577 2.00000
33 -11.7043 2.00000
34 -11.6079 2.00000
35 -11.5370 2.00000
36 -11.4725 2.00000
37 -10.7155 2.00000
38 -10.6355 2.00000
39 -10.3204 2.00000
40 -10.2420 2.00000
41 -10.0504 2.00000
42 -9.9854 2.00000
43 -9.8878 2.00000
44 -9.8160 2.00000
45 -9.8068 2.00000
46 -9.7864 2.00000
47 -9.7157 2.00000
48 -9.6407 2.00000
49 -9.5371 2.00000
50 -9.4996 2.00000
51 -9.3789 2.00000
52 -9.3372 2.00000
53 -9.2651 2.00000
54 -9.1774 2.00000
55 -9.1621 2.00000
56 -9.1043 2.00000
57 -8.8490 2.00000
58 -8.8087 2.00000
59 -8.7487 2.00000
60 -8.6969 2.00000
61 -8.6417 2.00000
62 -8.4850 2.00000
63 -8.3138 2.00000
64 -8.2575 2.00000
65 -8.2237 2.00000
66 -8.1442 2.00000
67 -8.0299 2.00000
68 -8.0114 2.00000
69 -7.8614 2.00000
70 -7.7866 2.00000
71 -7.7380 2.00000
72 -7.5633 2.00000
73 -7.4866 2.00000
74 -7.4056 2.00000
75 -7.3246 2.00000
76 -7.2539 2.00000
77 -7.2060 2.00000
78 -7.1283 2.00000
79 -7.0685 2.00000
80 -7.0193 2.00000
81 -6.8814 2.00000
82 -6.8419 2.00000
83 -6.7274 2.00000
84 -6.6579 2.00000
85 -6.2619 2.00000
86 -6.2571 2.00000
87 -6.0444 2.00001
88 -6.0254 2.00002
89 -5.8046 2.00563
90 -5.5723 2.06763
91 -5.5303 2.02881
92 -5.4807 1.89791
93 -0.9391 -0.00000
94 -0.7215 -0.00000
95 -0.5481 -0.00000
96 -0.4690 -0.00000
97 -0.2919 -0.00000
98 -0.2792 -0.00000
99 -0.1150 -0.00000
100 -0.0418 -0.00000
101 0.0390 0.00000
102 0.1926 0.00000
103 0.2163 0.00000
104 0.2411 0.00000
105 0.2914 0.00000
106 0.3501 0.00000
107 0.4089 0.00000
108 0.4262 0.00000
109 0.4770 0.00000
110 0.4871 0.00000
111 0.5289 0.00000
112 0.5782 0.00000
113 0.6092 0.00000
114 0.6624 0.00000
115 0.7087 0.00000
116 0.7127 0.00000
117 0.7432 0.00000
118 0.7740 0.00000
119 0.8185 0.00000
120 0.8356 0.00000
121 0.8525 0.00000
122 0.8833 0.00000
123 0.9160 0.00000
124 0.9255 0.00000
125 0.9955 0.00000
126 1.0154 0.00000
127 1.0594 0.00000
128 1.0683 0.00000
129 1.0916 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 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.330 -0.011 0.155 0.086 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.086 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 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 3064.27541 5547.31793 6242.02214 1026.56339 1062.65446 -903.25654
Hartree 5138.63032 7572.17782 8479.56406 799.82712 899.84459 -861.79827
E(xc) -724.06637 -723.57909 -724.09072 0.69396 0.40491 0.00741
Local -10183.50111-15081.72065-16726.47577 -1783.86431 -1949.58104 1777.70393
n-local -63.33191 -63.63427 -66.56309 0.27731 0.43568 1.18775
augment 10.05705 9.30509 11.93746 -2.13816 -0.58801 -0.50460
Kinetic 2734.13647 2716.49210 2759.10067 -41.47360 -13.15817 -13.07795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0374105 -10.8783298 -11.7424954 -0.1142800 0.0124246 0.2617364
in kB -1.9648765 -1.9365570 -2.0903956 -0.0203441 0.0022118 0.0465942
external PRESSURE = -1.9972764 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
-----------------------------------------------------------------------------------------------
0.897E+02 -.165E+02 0.116E+03 -.883E+02 0.164E+02 -.113E+03 -.135E+01 0.174E+00 -.337E+01 0.154E-03 0.426E-04 -.478E-05
-.252E+02 0.126E+03 -.784E+02 0.235E+02 -.123E+03 0.776E+02 0.174E+01 -.246E+01 0.786E+00 0.157E-03 0.227E-04 0.110E-03
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0.821E+02 0.445E+02 -.650E+02 -.791E+02 -.446E+02 0.641E+02 -.296E+01 0.485E-01 0.925E+00 0.320E-04 0.285E-04 0.590E-04
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.895E+02 -.718E+02 -.293E+01 -.212E+00 -.839E+00 0.489E-04 0.788E-04 0.428E-04
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0.131E+02 0.520E+02 0.768E+02 -.155E+02 -.500E+02 -.777E+02 0.246E+01 -.198E+01 0.949E+00 -.956E-05 0.845E-04 0.803E-04
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0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.186E+03 0.305E+03 0.251E+02 0.151E+01 -.286E+02 0.214E-03 -.301E-05 0.115E-03
0.146E+03 -.364E+01 0.477E+02 -.145E+03 -.634E+01 -.587E+02 -.983E+00 0.996E+01 0.110E+02 0.254E-03 0.127E-03 0.705E-04
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0.805E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.117E+02 0.708E+01 0.159E-03 -.941E-04 0.326E-04
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0.129E+03 0.633E+02 -.543E+02 -.129E+03 -.648E+02 0.550E+02 -.255E+00 0.155E+01 -.623E+00 0.154E-03 0.526E-04 0.646E-04
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.158E+03 -.239E+01 0.153E+02 -.262E+01 0.206E-04 0.811E-04 -.338E-04
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.794E+02 -.328E+00 0.961E+01 -.931E+01 -.165E-04 0.114E-03 -.123E-03
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0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.119E+00 0.384E+01 0.360E+01 0.402E-04 0.919E-05 -.128E-04
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.405E-04 0.356E-05 -.149E-06
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0.270E+01 0.718E+02 0.267E+02 -.319E+01 -.759E+02 -.302E+02 0.482E+00 0.404E+01 0.350E+01 0.407E-04 0.417E-05 0.217E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 0.428E-04 -.255E-06 0.331E-04
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0.117E+01 0.324E+02 0.653E+02 -.136E+01 -.354E+02 -.698E+02 0.175E+00 0.299E+01 0.443E+01 0.183E-04 0.143E-04 -.151E-04
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0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.139E-05 0.214E-04 -.692E-05
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0.233E+01 -.333E+01 -.555E+02 -.890E+00 0.433E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.639E-04 -.178E-05 0.295E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.907E+00 -.779E+00 0.456E-04 -.119E-04 0.321E-04
0.396E+02 0.564E+02 -.508E+01 -.417E+02 -.587E+02 0.571E+01 0.205E+01 0.225E+01 -.628E+00 0.822E-05 -.142E-04 0.864E-05
-.349E+02 -.109E+02 0.612E+02 0.406E+02 0.142E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 0.364E-04 0.198E-04 -.206E-04
0.835E+02 0.117E+01 0.624E+02 -.895E+02 0.235E+00 -.660E+02 0.602E+01 -.141E+01 0.364E+01 -.204E-04 0.131E-04 -.194E-04
0.336E+02 -.777E+02 -.371E+02 -.337E+02 0.844E+02 0.397E+02 0.697E-01 -.673E+01 -.262E+01 -.641E-05 0.156E-03 0.333E-04
0.835E+02 0.408E+01 0.468E+02 -.884E+02 -.497E+01 -.521E+02 0.487E+01 0.884E+00 0.523E+01 -.117E-03 0.404E-05 -.134E-03
0.192E+02 -.347E+02 0.676E+02 -.220E+02 0.377E+02 -.709E+02 0.273E+01 -.306E+01 0.328E+01 -.138E-05 0.176E-04 0.106E-04
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-.315E+02 0.101E+03 -.195E+02 0.313E+02 -.109E+03 0.175E+02 0.260E+00 0.781E+01 0.200E+01 -.697E-05 -.758E-05 0.198E-04
0.391E+02 -.173E+02 0.297E+02 -.419E+02 0.205E+02 -.330E+02 0.284E+01 -.326E+01 0.324E+01 0.174E-04 0.626E-05 0.131E-04
0.133E+02 -.868E+01 -.742E+02 -.135E+02 0.108E+02 0.792E+02 0.195E+00 -.209E+01 -.494E+01 0.508E-05 0.446E-06 0.969E-05
0.451E+02 0.616E+02 -.201E+02 -.476E+02 -.663E+02 0.203E+02 0.249E+01 0.474E+01 -.233E+00 0.157E-04 0.166E-04 0.223E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.149E-04 0.105E-04 0.120E-04
0.362E+02 -.765E+01 0.678E+02 -.376E+02 0.998E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.593E-05 0.311E-04 -.529E-05
0.581E+02 0.311E+01 -.239E+02 -.612E+02 -.892E+00 0.278E+02 0.305E+01 -.223E+01 -.386E+01 0.467E-05 0.257E-04 0.240E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.135E+03 0.136E+02 -.772E+00 0.825E+01 0.896E-01 -.185E-05 0.313E-05 0.246E-04
0.161E+02 0.300E+02 0.111E+03 -.192E+02 -.309E+02 -.119E+03 0.317E+01 0.813E+00 0.763E+01 -.225E-04 0.899E-05 -.214E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.126E+01 -.249E+01 -.189E-04 0.366E-04 -.136E-04
-.693E+02 0.207E+01 0.334E+02 0.713E+02 -.209E+01 -.358E+02 -.197E+01 0.185E-01 0.237E+01 -.283E-04 0.402E-04 0.183E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.266E+02 0.168E+01 -.255E+01 -.268E+00 0.829E-05 -.407E-04 -.424E-04
0.151E+01 0.142E+02 -.519E+02 -.254E+01 -.164E+02 0.538E+02 0.103E+01 0.218E+01 -.194E+01 0.117E-06 0.201E-04 -.507E-04
0.252E+02 -.338E+02 0.133E+01 -.282E+02 0.338E+02 -.109E+01 0.299E+01 0.204E-01 -.243E+00 0.347E-04 -.621E-05 0.178E-05
-.229E+02 -.643E+02 0.645E+00 0.240E+02 0.672E+02 -.109E+00 -.103E+01 -.286E+01 -.549E+00 -.140E-04 -.564E-04 0.310E-05
0.193E+02 0.335E+02 0.655E+02 -.228E+02 -.389E+02 -.687E+02 0.352E+01 0.540E+01 0.319E+01 -.194E-04 -.752E-05 0.533E-05
-.894E+02 -.245E+02 0.529E+02 0.961E+02 0.250E+02 -.555E+02 -.670E+01 -.567E+00 0.258E+01 -.277E-05 -.474E-05 0.186E-04
-.783E+02 0.416E+02 -.381E+02 0.828E+02 -.469E+02 0.401E+02 -.451E+01 0.521E+01 -.201E+01 -.516E-04 0.563E-05 -.469E-04
-.673E+02 -.727E+02 0.136E+02 0.708E+02 0.783E+02 -.163E+02 -.357E+01 -.556E+01 0.277E+01 -.527E-04 -.431E-04 -.266E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.924E+02 0.171E-12 -.426E-12 0.156E-12 0.430E+02 -.223E+02 -.924E+02 0.192E-02 0.154E-02 0.891E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64413 10.90908 6.33643 -0.008021 -0.005068 0.004116
11.02184 8.72959 8.53325 -0.005362 0.000581 -0.001307
13.77197 10.60068 6.17956 -0.013161 0.021403 -0.016740
17.61535 6.74459 4.64160 -0.001522 -0.002099 -0.000713
15.69503 7.58856 6.94525 0.023964 -0.032382 0.036100
15.30977 4.75065 4.01846 0.001512 -0.004918 0.003003
10.07149 10.24860 8.00219 0.021904 0.007065 -0.000540
12.30026 11.75170 6.27382 -0.005908 0.019011 -0.009229
6.91461 9.92056 8.34250 0.015397 0.004400 -0.009211
5.24457 8.26027 10.19132 0.001436 -0.003328 0.007379
6.79336 6.94672 7.85446 0.003360 -0.008624 -0.000031
17.47145 7.41441 6.39671 0.024660 0.023789 -0.005440
17.13666 4.96256 4.37299 0.001120 0.011377 0.002162
19.46349 9.81258 6.90221 -0.008240 0.006328 -0.026856
19.19122 11.98797 8.96484 -0.052680 -0.018460 -0.068930
18.28062 12.50820 6.12222 -0.007217 -0.015513 -0.079016
10.17009 11.45405 9.13109 0.003569 -0.005510 -0.000932
8.48565 9.80898 7.88307 -0.043658 -0.013452 0.001965
12.34911 12.63953 7.69993 -0.000592 0.000738 0.007096
12.31047 12.76957 4.95676 -0.005512 0.013238 0.001761
18.33100 6.43417 7.41667 0.014286 -0.005669 0.006559
18.15143 8.91697 6.47141 -0.018878 -0.033739 -0.003032
17.59502 4.18984 5.78694 -0.000029 -0.001324 -0.000160
18.02789 4.22306 3.17471 -0.003095 0.007110 -0.007560
6.32571 8.34704 8.81382 -0.001696 -0.009763 0.000074
6.83031 7.19363 6.15047 -0.000301 -0.005497 -0.008688
3.81924 9.22647 10.08401 -0.005653 0.001397 0.002054
18.99658 11.43471 7.30337 0.025409 -0.017146 0.105280
18.61244 12.12585 4.47082 -0.022013 0.007699 0.105779
20.77469 12.38206 9.50474 0.087137 0.032005 0.037856
10.63025 10.10030 5.58591 0.001650 0.002713 0.002036
9.89582 11.65218 6.00644 0.001269 -0.004153 0.000311
10.88344 12.09708 8.93537 -0.000171 -0.000936 -0.001413
10.92194 7.90959 7.80573 -0.000726 -0.000032 0.002955
10.64140 8.36840 9.50070 0.001020 -0.001618 0.001160
12.09307 8.94910 8.65754 0.003919 0.000855 0.000037
14.72628 11.15240 6.16806 -0.011182 0.006188 0.004545
13.72981 9.98782 5.26492 -0.014400 0.019211 0.011739
13.80120 9.91746 7.04050 -0.023159 0.030032 -0.000935
13.10648 13.22593 7.85430 -0.001304 0.004412 -0.001983
13.16090 12.94539 4.52526 -0.000042 0.002629 0.002643
6.74155 10.83438 9.51243 0.002721 -0.001851 -0.005220
6.14946 10.45242 7.17671 0.004498 0.000353 -0.000845
4.85791 6.82592 10.31358 0.005304 0.005004 0.001473
5.93565 8.74680 11.42007 0.002084 0.004122 -0.000987
8.17151 6.51294 8.22831 -0.005978 0.001718 -0.003631
5.79972 5.87842 8.15895 -0.002811 0.000075 0.001331
7.62321 7.67413 5.73146 -0.003540 -0.001795 0.002148
5.97607 7.40745 5.64052 -0.000008 0.001292 0.001212
3.81348 10.17835 10.44044 0.002364 0.000893 -0.001394
3.13914 9.10785 9.33731 0.001975 -0.000477 0.002154
17.03262 7.37967 3.95231 0.000751 0.001677 -0.001223
18.67503 6.84716 4.34773 0.005138 0.001969 -0.000722
18.28415 5.49151 7.15441 0.003380 -0.002791 -0.000951
15.12234 8.24715 6.27800 0.022500 -0.026278 -0.014487
15.65775 8.01910 7.95845 0.004310 -0.012108 -0.020363
15.19079 6.61113 6.98158 0.003587 -0.018177 0.001001
15.02955 3.68831 3.94862 0.005852 0.004801 0.003335
15.03252 5.23392 3.06786 -0.002670 -0.001859 0.001556
14.69695 5.20879 4.80939 0.001612 -0.003791 0.004655
17.67505 3.22295 5.75329 0.008102 -0.000739 -0.001549
17.63187 4.14242 2.29372 0.001627 0.002432 0.001391
20.12329 9.23717 8.11092 0.005433 0.001488 0.011934
20.41488 9.80493 5.75165 -0.003385 -0.001206 0.002986
18.36697 13.23088 9.06370 0.001382 -0.013358 -0.011550
18.70145 10.92738 9.89175 0.001653 0.007579 -0.031658
16.78969 12.49003 6.23740 -0.024575 0.012993 -0.006222
18.78971 13.88360 6.39485 0.003381 0.017107 -0.012561
18.12299 11.35177 4.02792 -0.007943 -0.003283 -0.018655
19.56273 12.19343 4.11377 0.017717 -0.005803 -0.014937
21.41664 11.63988 9.77486 -0.016514 0.008685 -0.003277
21.28423 13.16436 9.09898 -0.015036 -0.011622 0.011166
-----------------------------------------------------------------------------------
total drift: -0.007764 -0.041390 0.025580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5207282833 eV
energy without entropy= -383.5609649601 energy(sigma->0) = -383.53414051
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.335 1.961
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 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 2.944 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 2.198 0.006 3.178
29 0.963 2.233 0.014 3.211
30 0.963 2.238 0.014 3.215
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 315.803
User time (sec): 311.395
System time (sec): 4.408
Elapsed time (sec): 315.963
Maximum memory used (kb): 2907308.
Average memory used (kb): N/A
Minor page faults: 248961
Major page faults: 0
Voluntary context switches: 4233