iterations/neb0_image02_iter16_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 01:22:17
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 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)
0.351094160 0.555073560 0.421931780
0.363698790 0.446096170 0.568355820
0.455418310 0.539616660 0.411438770
0.590860130 0.327608840 0.309976160
0.526829130 0.369868150 0.463586210
0.514021140 0.227866660 0.268430170
0.332013140 0.522039980 0.532966390
0.406324200 0.597213080 0.417711150
0.226773250 0.505667310 0.555616170
0.171136210 0.422669400 0.678910510
0.222773580 0.356958670 0.523022630
0.586075600 0.361082790 0.426977610
0.574913410 0.238530440 0.292037640
0.652448350 0.480979400 0.460656600
0.643344610 0.589713820 0.598053680
0.613026600 0.615745720 0.408548650
0.335337070 0.582317370 0.608230170
0.279136760 0.500044130 0.524983340
0.407943940 0.641634770 0.512794700
0.406662590 0.648134280 0.329934320
0.614703820 0.312045120 0.495018300
0.608743620 0.436139450 0.431982510
0.590161720 0.199859270 0.386304880
0.604651570 0.201599770 0.212152820
0.207170240 0.426952820 0.587045360
0.223990410 0.369278540 0.409417650
0.123606940 0.470968040 0.671778920
0.636962500 0.562074170 0.487699040
0.624147980 0.596485310 0.298846510
0.696188390 0.609550430 0.634386840
0.350659220 0.514656530 0.371879800
0.326163510 0.592229490 0.399886260
0.359098890 0.614479270 0.595140200
0.360375760 0.405097160 0.519860250
0.351032230 0.428032850 0.632865490
0.399411710 0.457090750 0.576632290
0.487197940 0.567260660 0.410668960
0.453994400 0.509023330 0.350470000
0.456385270 0.505444540 0.468868070
0.433184780 0.670960900 0.523079100
0.435003790 0.656883070 0.301132440
0.221041300 0.551349790 0.633591910
0.201307330 0.532267560 0.477890840
0.158266570 0.350970410 0.687062480
0.194188570 0.447018350 0.760801070
0.268694550 0.335288500 0.547983190
0.189643940 0.303571830 0.543387970
0.250419460 0.393339460 0.381534280
0.195503170 0.380026860 0.375485240
0.123442210 0.518581290 0.695485530
0.100954250 0.465026650 0.621959810
0.571440560 0.359365370 0.264023920
0.626187940 0.332727180 0.290396280
0.613165070 0.264915490 0.477477770
0.507709540 0.402839180 0.419018510
0.525600440 0.391326760 0.531112520
0.510033820 0.320962230 0.465933620
0.504697880 0.174754290 0.263800600
0.504747810 0.252037740 0.205078760
0.493598390 0.250755890 0.321183700
0.592899890 0.151527200 0.384053080
0.591420790 0.197503870 0.153451330
0.674474540 0.452235000 0.541293830
0.684156570 0.480612060 0.383979460
0.615927000 0.651843230 0.604709050
0.627076060 0.536764580 0.659801790
0.563266250 0.614940250 0.416339330
0.630025710 0.684571500 0.426745570
0.607766460 0.558051550 0.269055170
0.655718780 0.600007440 0.274803290
0.717597470 0.572316990 0.652227220
0.713193980 0.648655180 0.607141030
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)
0.35109416 0.55507356 0.42193178
0.36369879 0.44609617 0.56835582
0.45541831 0.53961666 0.41143877
0.59086013 0.32760884 0.30997616
0.52682913 0.36986815 0.46358621
0.51402114 0.22786666 0.26843017
0.33201314 0.52203998 0.53296639
0.40632420 0.59721308 0.41771115
0.22677325 0.50566731 0.55561617
0.17113621 0.42266940 0.67891051
0.22277358 0.35695867 0.52302263
0.58607560 0.36108279 0.42697761
0.57491341 0.23853044 0.29203764
0.65244835 0.48097940 0.46065660
0.64334461 0.58971382 0.59805368
0.61302660 0.61574572 0.40854865
0.33533707 0.58231737 0.60823017
0.27913676 0.50004413 0.52498334
0.40794394 0.64163477 0.51279470
0.40666259 0.64813428 0.32993432
0.61470382 0.31204512 0.49501830
0.60874362 0.43613945 0.43198251
0.59016172 0.19985927 0.38630488
0.60465157 0.20159977 0.21215282
0.20717024 0.42695282 0.58704536
0.22399041 0.36927854 0.40941765
0.12360694 0.47096804 0.67177892
0.63696250 0.56207417 0.48769904
0.62414798 0.59648531 0.29884651
0.69618839 0.60955043 0.63438684
0.35065922 0.51465653 0.37187980
0.32616351 0.59222949 0.39988626
0.35909889 0.61447927 0.59514020
0.36037576 0.40509716 0.51986025
0.35103223 0.42803285 0.63286549
0.39941171 0.45709075 0.57663229
0.48719794 0.56726066 0.41066896
0.45399440 0.50902333 0.35047000
0.45638527 0.50544454 0.46886807
0.43318478 0.67096090 0.52307910
0.43500379 0.65688307 0.30113244
0.22104130 0.55134979 0.63359191
0.20130733 0.53226756 0.47789084
0.15826657 0.35097041 0.68706248
0.19418857 0.44701835 0.76080107
0.26869455 0.33528850 0.54798319
0.18964394 0.30357183 0.54338797
0.25041946 0.39333946 0.38153428
0.19550317 0.38002686 0.37548524
0.12344221 0.51858129 0.69548553
0.10095425 0.46502665 0.62195981
0.57144056 0.35936537 0.26402392
0.62618794 0.33272718 0.29039628
0.61316507 0.26491549 0.47747777
0.50770954 0.40283918 0.41901851
0.52560044 0.39132676 0.53111252
0.51003382 0.32096223 0.46593362
0.50469788 0.17475429 0.26380060
0.50474781 0.25203774 0.20507876
0.49359839 0.25075589 0.32118370
0.59289989 0.15152720 0.38405308
0.59142079 0.19750387 0.15345133
0.67447454 0.45223500 0.54129383
0.68415657 0.48061206 0.38397946
0.61592700 0.65184323 0.60470905
0.62707606 0.53676458 0.65980179
0.56326625 0.61494025 0.41633933
0.63002571 0.68457150 0.42674557
0.60776646 0.55805155 0.26905517
0.65571878 0.60000744 0.27480329
0.71759747 0.57231699 0.65222722
0.71319398 0.64865518 0.60714103
position of ions in cartesian coordinates (Angst):
10.53282480 11.10147120 6.32897670
10.91096370 8.92192340 8.52533730
13.66254930 10.79233320 6.17158155
17.72580390 6.55217680 4.64964240
15.80487390 7.39736300 6.95379315
15.42063420 4.55733320 4.02645255
9.96039420 10.44079960 7.99449585
12.18972600 11.94426160 6.26566725
6.80319750 10.11334620 8.33424255
5.13408630 8.45338800 10.18365765
6.68320740 7.13917340 7.84533945
17.58226800 7.22165580 6.40466415
17.24740230 4.77060880 4.38056460
19.57345050 9.61958800 6.90984900
19.30033830 11.79427640 8.97080520
18.39079800 12.31491440 6.12822975
10.06011210 11.64634740 9.12345255
8.37410280 10.00088260 7.87475010
12.23831820 12.83269540 7.69192050
12.19987770 12.96268560 4.94901480
18.44111460 6.24090240 7.42527450
18.26230860 8.72278900 6.47973765
17.70485160 3.99718540 5.79457320
18.13954710 4.03199540 3.18229230
6.21510720 8.53905640 8.80568040
6.71971230 7.38557080 6.14126475
3.70820820 9.41936080 10.07668380
19.10887500 11.24148340 7.31548560
18.72443940 11.92970620 4.48269765
20.88565170 12.19100860 9.51580260
10.51977660 10.29313060 5.57819700
9.78490530 11.84458980 5.99829390
10.77296670 12.28958540 8.92710300
10.81127280 8.10194320 7.79790375
10.53096690 8.56065700 9.49298235
11.98235130 9.14181500 8.64948435
14.61593820 11.34521320 6.16003440
13.61983200 10.18046660 5.25705000
13.69155810 10.10889080 7.03302105
12.99554340 13.41921800 7.84618650
13.05011370 13.13766140 4.51698660
6.63123900 11.02699580 9.50387865
6.03921990 10.64535120 7.16836260
4.74799710 7.01940820 10.30593720
5.82565710 8.94036700 11.41201605
8.06083650 6.70577000 8.21974785
5.68931820 6.07143660 8.15081955
7.51258380 7.86678920 5.72301420
5.86509510 7.60053720 5.63227860
3.70326630 10.37162580 10.43228295
3.02862750 9.30053300 9.32939715
17.14321680 7.18730740 3.96035880
18.78563820 6.65454360 4.35594420
18.39495210 5.29830980 7.16216655
15.23128620 8.05678360 6.28527765
15.76801320 7.82653520 7.96668780
15.30101460 6.41924460 6.98900430
15.14093640 3.49508580 3.95700900
15.14243430 5.04075480 3.07618140
14.80795170 5.01511780 4.81775550
17.78699670 3.03054400 5.76079620
17.74262370 3.95007740 2.30176995
20.23423620 9.04470000 8.11940745
20.52469710 9.61224120 5.75969190
18.47781000 13.03686460 9.07063575
18.81228180 10.73529160 9.89702685
16.89798750 12.29880500 6.24508995
18.90077130 13.69143000 6.40118355
18.23299380 11.16103100 4.03582755
19.67156340 12.00014880 4.12204935
21.52792410 11.44633980 9.78340830
21.39581940 12.97310360 9.10711545
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2401
Maximum index for augmentation-charges 4249 (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) : 0.1617883E+04 (-0.4227183E+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 = 14450.91591371
-Hartree energ DENC = -19969.46137633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63687964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02974830
eigenvalues EBANDS = -933.02825496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.88336594 eV
energy without entropy = 1617.91311424 energy(sigma->0) = 1617.89328204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321109E+04 (-0.1243826E+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 = 14450.91591371
-Hartree energ DENC = -19969.46137633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63687964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04674041
eigenvalues EBANDS = -2254.21360916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.77450044 eV
energy without entropy = 296.72776003 energy(sigma->0) = 296.75892031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547710E+03 (-0.6510567E+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 = 14450.91591371
-Hartree energ DENC = -19969.46137633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63687964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01998505
eigenvalues EBANDS = -2908.95785507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.99650082 eV
energy without entropy = -358.01648587 energy(sigma->0) = -358.00316250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7548416E+02 (-0.7517042E+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 = 14450.91591371
-Hartree energ DENC = -19969.46137633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63687964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029260
eigenvalues EBANDS = -2984.45232040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48065861 eV
energy without entropy = -433.51095121 energy(sigma->0) = -433.49075614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712023E+01 (-0.1709321E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2935726 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -19969.46137633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63687964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052015
eigenvalues EBANDS = -2986.16457057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19268123 eV
energy without entropy = -435.22320137 energy(sigma->0) = -435.20285461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606569E+02 (-0.1503379E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3961888 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20396.24392996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98258346
PAW double counting = 10127.06493933 -9981.58113072
entropy T*S EENTRO = 0.04136712
eigenvalues EBANDS = -2533.54844267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12699413 eV
energy without entropy = -389.16836125 energy(sigma->0) = -389.14078317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519743E+01 (-0.1242029E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1015593 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20536.41612356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20510743
PAW double counting = 15033.52096828 -14888.75712031
entropy T*S EENTRO = 0.04166185
eigenvalues EBANDS = -2397.35936454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60725156 eV
energy without entropy = -385.64891341 energy(sigma->0) = -385.62113884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1450616E+01 (-0.2238276E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1978951 magnetization
Broyden mixing:
rms(total) = 0.43076E+00 rms(broyden)= 0.43068E+00
rms(prec ) = 0.45023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2642 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20607.43206253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21246067
PAW double counting = 17259.16959031 -17114.61529015
entropy T*S EENTRO = 0.03100244
eigenvalues EBANDS = -2328.67995537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15663532 eV
energy without entropy = -384.18763776 energy(sigma->0) = -384.16696947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5502913E+00 (-0.1343519E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1694914 magnetization
Broyden mixing:
rms(total) = 0.10796E+00 rms(broyden)= 0.10782E+00
rms(prec ) = 0.12662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
2.3090 1.0504 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20686.83925317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37331518
PAW double counting = 18916.82377880 -18772.56899669
entropy T*S EENTRO = 0.01279443
eigenvalues EBANDS = -2252.56560192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60634406 eV
energy without entropy = -383.61913849 energy(sigma->0) = -383.61060887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5989019E-01 (-0.1126232E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1568065 magnetization
Broyden mixing:
rms(total) = 0.78383E-01 rms(broyden)= 0.78355E-01
rms(prec ) = 0.94545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
2.2214 1.4366 1.0865 1.0865 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20705.11519917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93216143
PAW double counting = 19012.21001649 -18867.92667211
entropy T*S EENTRO = 0.01916609
eigenvalues EBANDS = -2234.82354590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54645387 eV
energy without entropy = -383.56561996 energy(sigma->0) = -383.55284257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3659280E-01 (-0.7495019E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1582557 magnetization
Broyden mixing:
rms(total) = 0.52715E-01 rms(broyden)= 0.52633E-01
rms(prec ) = 0.67641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.1465 1.7120 1.1783 1.1783 0.8451 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20722.11979075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22694398
PAW double counting = 18988.68219081 -18844.31351176
entropy T*S EENTRO = 0.04067649
eigenvalues EBANDS = -2218.18398915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50986107 eV
energy without entropy = -383.55053756 energy(sigma->0) = -383.52341990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1417564E-01 (-0.4989024E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1542069 magnetization
Broyden mixing:
rms(total) = 0.62237E-01 rms(broyden)= 0.62092E-01
rms(prec ) = 0.72715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.0453 1.9699 1.0755 1.0755 0.9472 0.9472 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20735.34588196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50004014
PAW double counting = 18988.50207994 -18844.10465273
entropy T*S EENTRO = 0.03803528
eigenvalues EBANDS = -2205.24292539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49568543 eV
energy without entropy = -383.53372071 energy(sigma->0) = -383.50836386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5231674E-02 (-0.3558028E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1522730 magnetization
Broyden mixing:
rms(total) = 0.34495E-01 rms(broyden)= 0.34275E-01
rms(prec ) = 0.46629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.4001 2.4001 1.1326 1.1326 0.8771 0.9470 0.9470 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20740.56834729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59912114
PAW double counting = 18989.80242361 -18845.39500760
entropy T*S EENTRO = 0.04131406
eigenvalues EBANDS = -2200.12757698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49045375 eV
energy without entropy = -383.53176782 energy(sigma->0) = -383.50422511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6072203E-03 (-0.3274256E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1515522 magnetization
Broyden mixing:
rms(total) = 0.51495E-01 rms(broyden)= 0.51319E-01
rms(prec ) = 0.59768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.6455 2.6455 1.1095 1.1095 1.0686 1.0686 0.8111 0.8111 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20754.11573997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80337909
PAW double counting = 18971.78386326 -18827.33770441
entropy T*S EENTRO = 0.03828325
eigenvalues EBANDS = -2186.81954706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48984653 eV
energy without entropy = -383.52812979 energy(sigma->0) = -383.50260762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1747031E-02 (-0.1928072E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1505276 magnetization
Broyden mixing:
rms(total) = 0.40839E-01 rms(broyden)= 0.40634E-01
rms(prec ) = 0.47079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.9547 2.6393 1.1168 1.1168 1.0945 1.0945 0.9938 0.6927 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20762.87100205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93395180
PAW double counting = 18955.24382232 -18810.78338588
entropy T*S EENTRO = 0.04084593
eigenvalues EBANDS = -2178.21344498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49159357 eV
energy without entropy = -383.53243949 energy(sigma->0) = -383.50520887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2061294E-02 (-0.1523170E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1496880 magnetization
Broyden mixing:
rms(total) = 0.16158E-01 rms(broyden)= 0.16001E-01
rms(prec ) = 0.21360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
3.3266 2.4899 1.0347 1.0347 1.1954 1.1954 1.0206 1.0206 0.7208 0.3293
0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20768.15951643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00227839
PAW double counting = 18949.74403632 -18805.27669865
entropy T*S EENTRO = 0.03878533
eigenvalues EBANDS = -2173.00015911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49365486 eV
energy without entropy = -383.53244019 energy(sigma->0) = -383.50658330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9540273E-02 (-0.3311378E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1487532 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12771E-01
rms(prec ) = 0.16875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
3.6179 2.4980 1.3599 1.3599 1.1357 1.1357 1.0253 0.9617 0.9617 0.6959
0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20773.75163595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06127983
PAW double counting = 18945.93453817 -18801.46583680
entropy T*S EENTRO = 0.03864027
eigenvalues EBANDS = -2167.47779996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50319513 eV
energy without entropy = -383.54183540 energy(sigma->0) = -383.51607522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1180462E-01 (-0.2057775E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1488066 magnetization
Broyden mixing:
rms(total) = 0.12236E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.14959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
4.7667 2.4498 2.2543 1.1565 1.1565 1.1477 1.1477 0.9576 0.9576 0.9314
0.6972 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20779.09211651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08488355
PAW double counting = 18935.20534857 -18790.73239244
entropy T*S EENTRO = 0.03860627
eigenvalues EBANDS = -2162.17694849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51499975 eV
energy without entropy = -383.55360603 energy(sigma->0) = -383.52786851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1033338E-01 (-0.2422718E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1485880 magnetization
Broyden mixing:
rms(total) = 0.73496E-02 rms(broyden)= 0.72602E-02
rms(prec ) = 0.86867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
5.3911 2.6628 2.3204 1.2038 1.2038 1.1727 1.0934 1.0934 0.9372 0.9372
0.8828 0.7228 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20784.68417049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11943166
PAW double counting = 18928.63980341 -18784.16541823
entropy T*S EENTRO = 0.03961855
eigenvalues EBANDS = -2156.63221734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52533313 eV
energy without entropy = -383.56495169 energy(sigma->0) = -383.53853932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6062445E-02 (-0.7853823E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1485189 magnetization
Broyden mixing:
rms(total) = 0.63909E-02 rms(broyden)= 0.63874E-02
rms(prec ) = 0.73349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
5.7537 2.6472 2.4758 1.2995 1.2995 0.9652 0.9652 1.1154 1.0429 1.0429
0.8320 0.8320 0.6497 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20786.31520291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11899367
PAW double counting = 18928.78789754 -18784.31343707
entropy T*S EENTRO = 0.03961291
eigenvalues EBANDS = -2155.00687902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53139558 eV
energy without entropy = -383.57100849 energy(sigma->0) = -383.54459988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3821698E-02 (-0.1514296E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484099 magnetization
Broyden mixing:
rms(total) = 0.33692E-02 rms(broyden)= 0.33642E-02
rms(prec ) = 0.40583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
6.3438 2.9772 2.4563 1.5055 1.5055 1.0686 1.0686 1.1149 0.9945 0.9945
0.9309 0.9309 0.8394 0.7153 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20786.97109317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11722774
PAW double counting = 18932.61484455 -18788.14042867
entropy T*S EENTRO = 0.03940487
eigenvalues EBANDS = -2154.35279188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53521727 eV
energy without entropy = -383.57462214 energy(sigma->0) = -383.54835223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4653808E-02 (-0.2963234E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484505 magnetization
Broyden mixing:
rms(total) = 0.17413E-02 rms(broyden)= 0.17239E-02
rms(prec ) = 0.21870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
7.3145 3.4706 2.2942 2.2942 1.2135 1.2135 1.0037 1.0037 1.1459 1.1459
0.9072 0.9072 0.8890 0.8890 0.6959 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20787.64038917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11069011
PAW double counting = 18936.43072187 -18791.95580828
entropy T*S EENTRO = 0.03923218
eigenvalues EBANDS = -2153.68193709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53987108 eV
energy without entropy = -383.57910326 energy(sigma->0) = -383.55294848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2932522E-02 (-0.1524142E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1483743 magnetization
Broyden mixing:
rms(total) = 0.22349E-02 rms(broyden)= 0.22312E-02
rms(prec ) = 0.25222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
7.5860 3.6555 2.3265 2.3265 1.3638 1.3638 1.0637 1.0637 1.1248 1.1248
0.9770 0.9770 0.8714 0.8358 0.8358 0.6938 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.00200007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10525820
PAW double counting = 18937.76265630 -18793.28701845
entropy T*S EENTRO = 0.03920434
eigenvalues EBANDS = -2153.31852323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54280361 eV
energy without entropy = -383.58200794 energy(sigma->0) = -383.55587172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9589262E-03 (-0.6498603E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1483487 magnetization
Broyden mixing:
rms(total) = 0.68038E-03 rms(broyden)= 0.66930E-03
rms(prec ) = 0.86466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
7.9450 4.1287 2.4731 2.4731 1.5303 1.3255 1.3255 1.0444 1.0444 1.1401
1.1401 0.9438 0.9438 0.9266 0.8739 0.8739 0.6976 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.04996761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10343603
PAW double counting = 18937.22975851 -18792.75405243
entropy T*S EENTRO = 0.03931651
eigenvalues EBANDS = -2153.26987284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54376253 eV
energy without entropy = -383.58307904 energy(sigma->0) = -383.55686803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9758453E-03 (-0.5272030E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482962 magnetization
Broyden mixing:
rms(total) = 0.89704E-03 rms(broyden)= 0.89427E-03
rms(prec ) = 0.99823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
8.2160 4.7371 2.5420 2.5420 1.5485 1.4013 1.4013 1.0575 1.0575 1.0334
1.0334 1.1044 1.1044 0.8587 0.8587 0.9087 0.9087 0.6970 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.06346222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10140195
PAW double counting = 18936.74262560 -18792.26704001
entropy T*S EENTRO = 0.03932689
eigenvalues EBANDS = -2153.25520988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54473838 eV
energy without entropy = -383.58406527 energy(sigma->0) = -383.55784734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2661005E-03 (-0.1190361E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482785 magnetization
Broyden mixing:
rms(total) = 0.33832E-03 rms(broyden)= 0.33677E-03
rms(prec ) = 0.40363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7314
8.4813 5.0119 2.7138 2.7138 1.8105 1.8105 1.0684 1.0684 1.2776 1.2776
1.0928 1.0928 0.9293 0.9293 0.9179 0.9179 1.0069 0.8781 0.6974 0.3315
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.09165127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10144542
PAW double counting = 18937.07583519 -18792.60029947
entropy T*S EENTRO = 0.03929774
eigenvalues EBANDS = -2153.22725140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54500448 eV
energy without entropy = -383.58430222 energy(sigma->0) = -383.55810372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2314081E-03 (-0.1490075E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1483174 magnetization
Broyden mixing:
rms(total) = 0.49023E-03 rms(broyden)= 0.48838E-03
rms(prec ) = 0.54210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
8.5959 5.3818 2.9537 2.5149 1.7067 1.7067 1.3295 1.3295 1.0790 1.0790
1.0636 1.0636 1.0971 1.0209 1.0209 0.8638 0.8638 0.8837 0.8837 0.6968
0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.08733566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10078087
PAW double counting = 18936.39242304 -18791.91683786
entropy T*S EENTRO = 0.03927004
eigenvalues EBANDS = -2153.23115562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54523589 eV
energy without entropy = -383.58450593 energy(sigma->0) = -383.55832590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3622256E-04 (-0.2227241E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1483137 magnetization
Broyden mixing:
rms(total) = 0.19096E-03 rms(broyden)= 0.18972E-03
rms(prec ) = 0.21878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
8.6655 5.4217 2.9866 2.5678 1.6158 1.6158 1.5724 1.5724 1.0833 1.0833
1.0829 1.0829 1.0834 1.0834 0.8974 0.8974 0.9770 0.9770 0.8809 0.8809
0.6975 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.09015398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10096512
PAW double counting = 18936.47474865 -18791.99919527
entropy T*S EENTRO = 0.03929282
eigenvalues EBANDS = -2153.22854874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54527211 eV
energy without entropy = -383.58456493 energy(sigma->0) = -383.55836971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4602675E-04 (-0.2216099E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482908 magnetization
Broyden mixing:
rms(total) = 0.17857E-03 rms(broyden)= 0.17776E-03
rms(prec ) = 0.20167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
8.7672 5.7930 3.5393 2.6131 2.1031 1.9419 1.2168 1.2168 1.3487 1.3487
1.0751 1.0751 1.1010 1.1010 0.8993 0.8993 0.9657 0.9657 0.9044 0.8986
0.8986 0.6973 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.09698810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10109556
PAW double counting = 18936.41627560 -18791.94076366
entropy T*S EENTRO = 0.03929811
eigenvalues EBANDS = -2153.22185494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54531813 eV
energy without entropy = -383.58461624 energy(sigma->0) = -383.55841750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3459306E-04 (-0.1345818E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482876 magnetization
Broyden mixing:
rms(total) = 0.86646E-04 rms(broyden)= 0.86078E-04
rms(prec ) = 0.10021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
8.8955 6.0391 3.8799 2.5373 2.5373 1.3345 1.3345 1.5406 1.5406 1.0790
1.0790 1.0831 1.0831 1.2711 0.9062 0.9062 0.9810 0.9810 0.9826 0.9826
0.8739 0.8739 0.6971 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.09974920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10113137
PAW double counting = 18936.34022909 -18791.86473918
entropy T*S EENTRO = 0.03928699
eigenvalues EBANDS = -2153.21913109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54535273 eV
energy without entropy = -383.58463972 energy(sigma->0) = -383.55844839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1232006E-04 (-0.5543928E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1482941 magnetization
Broyden mixing:
rms(total) = 0.77365E-04 rms(broyden)= 0.77246E-04
rms(prec ) = 0.86281E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
8.9194 6.3372 4.2032 2.6074 2.6074 1.7275 1.7275 1.1539 1.1539 1.2827
1.2827 1.0495 1.0495 0.3315 0.3315 1.0982 1.0982 1.1044 0.9023 0.9023
0.9808 0.9808 0.8974 0.8974 0.8867 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.10059875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10116523
PAW double counting = 18936.38799676 -18791.91251028
entropy T*S EENTRO = 0.03928804
eigenvalues EBANDS = -2153.21832536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54536505 eV
energy without entropy = -383.58465309 energy(sigma->0) = -383.55846106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9521813E-05 (-0.2754953E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1482941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91591371
-Hartree energ DENC = -20788.10120050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10117972
PAW double counting = 18936.44436667 -18791.96887605
entropy T*S EENTRO = 0.03928689
eigenvalues EBANDS = -2153.21775061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54537457 eV
energy without entropy = -383.58466146 energy(sigma->0) = -383.55847020
--------------------------------------------------------------------------------------------------------
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 -57.6014 2 -57.5206 3 -57.9176 4 -57.7068 5 -57.6323
6 -58.0374 7 -93.1669 8 -93.4750 9 -93.2793 10 -92.9922
11 -92.9446 12 -93.2472 13 -93.6044 14 -93.2833 15 -93.0183
16 -93.1643 17 -79.4722 18 -79.9072 19 -80.4071 20 -80.1645
21 -79.5673 22 -79.9223 23 -80.5209 24 -80.2965 25 -72.1547
26 -72.3372 27 -72.4813 28 -72.1444 29 -72.6438 30 -72.3823
31 -41.7054 32 -41.6250 33 -43.5306 34 -41.3318 35 -41.2780
36 -41.3638 37 -41.7115 38 -41.7353 39 -41.6828 40 -44.7620
41 -44.5897 42 -40.0393 43 -39.9396 44 -39.9958 45 -39.9909
46 -39.9009 47 -39.9785 48 -43.0491 49 -43.0640 50 -43.1779
51 -43.1918 52 -41.8336 53 -41.7380 54 -43.6418 55 -41.4595
56 -41.3996 57 -41.4733 58 -41.8215 59 -41.8719 60 -41.8056
61 -44.8316 62 -44.7294 63 -40.0529 64 -40.0089 65 -40.0873
66 -40.0634 67 -40.1123 68 -40.1436 69 -43.3560 70 -43.3393
71 -43.0886 72 -43.1017
E-fermi : -5.3295 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9203 2.00000
3 -24.5151 2.00000
4 -24.4157 2.00000
5 -24.2642 2.00000
6 -24.2015 2.00000
7 -23.7366 2.00000
8 -23.6777 2.00000
9 -20.8347 2.00000
10 -20.6660 2.00000
11 -20.5331 2.00000
12 -20.4813 2.00000
13 -19.7900 2.00000
14 -19.7153 2.00000
15 -17.3322 2.00000
16 -17.2165 2.00000
17 -16.8371 2.00000
18 -16.7324 2.00000
19 -16.4392 2.00000
20 -16.3447 2.00000
21 -13.7482 2.00000
22 -13.7293 2.00000
23 -13.4666 2.00000
24 -13.3322 2.00000
25 -13.0100 2.00000
26 -12.9564 2.00000
27 -12.5488 2.00000
28 -12.4164 2.00000
29 -12.4107 2.00000
30 -12.3236 2.00000
31 -11.8265 2.00000
32 -11.7500 2.00000
33 -11.7388 2.00000
34 -11.5943 2.00000
35 -11.5034 2.00000
36 -11.4581 2.00000
37 -10.7200 2.00000
38 -10.6242 2.00000
39 -10.3235 2.00000
40 -10.2195 2.00000
41 -10.0395 2.00000
42 -9.9809 2.00000
43 -9.8877 2.00000
44 -9.8060 2.00000
45 -9.7993 2.00000
46 -9.7741 2.00000
47 -9.7068 2.00000
48 -9.6233 2.00000
49 -9.5595 2.00000
50 -9.5014 2.00000
51 -9.3686 2.00000
52 -9.3304 2.00000
53 -9.2858 2.00000
54 -9.1744 2.00000
55 -9.1665 2.00000
56 -9.1019 2.00000
57 -8.8462 2.00000
58 -8.8008 2.00000
59 -8.7505 2.00000
60 -8.7082 2.00000
61 -8.6357 2.00000
62 -8.4788 2.00000
63 -8.3154 2.00000
64 -8.2484 2.00000
65 -8.2216 2.00000
66 -8.1402 2.00000
67 -8.0281 2.00000
68 -8.0229 2.00000
69 -7.8642 2.00000
70 -7.7870 2.00000
71 -7.7384 2.00000
72 -7.5506 2.00000
73 -7.4851 2.00000
74 -7.3971 2.00000
75 -7.3240 2.00000
76 -7.2419 2.00000
77 -7.2033 2.00000
78 -7.1235 2.00000
79 -7.0822 2.00000
80 -7.0116 2.00000
81 -6.8816 2.00000
82 -6.8456 2.00000
83 -6.7215 2.00000
84 -6.6732 2.00000
85 -6.2595 2.00000
86 -6.2460 2.00000
87 -6.0505 2.00000
88 -6.0249 2.00001
89 -5.8213 2.00278
90 -5.5577 2.06850
91 -5.5124 2.02763
92 -5.4643 1.90108
93 -0.9382 -0.00000
94 -0.7403 -0.00000
95 -0.5384 -0.00000
96 -0.4601 -0.00000
97 -0.2913 -0.00000
98 -0.2743 -0.00000
99 -0.1180 -0.00000
100 -0.0570 -0.00000
101 0.0329 0.00000
102 0.1938 0.00000
103 0.2187 0.00000
104 0.2427 0.00000
105 0.2918 0.00000
106 0.3488 0.00000
107 0.3995 0.00000
108 0.4304 0.00000
109 0.4678 0.00000
110 0.4762 0.00000
111 0.5254 0.00000
112 0.5832 0.00000
113 0.6040 0.00000
114 0.6595 0.00000
115 0.7080 0.00000
116 0.7133 0.00000
117 0.7430 0.00000
118 0.7722 0.00000
119 0.8073 0.00000
120 0.8297 0.00000
121 0.8487 0.00000
122 0.8771 0.00000
123 0.9181 0.00000
124 0.9232 0.00000
125 0.9940 0.00000
126 1.0150 0.00000
127 1.0638 0.00000
128 1.0687 0.00000
129 1.0879 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 -0.001 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 0.004 -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 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -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
-0.017 0.009 -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 3020.40510 5441.81395 5988.68437 976.76460 1041.11063 -850.41263
Hartree 5106.08075 7464.84662 8217.16289 744.98919 877.99528 -810.41350
E(xc) -724.02107 -723.56615 -724.03826 0.71915 0.40432 0.00860
Local -10107.27101-14868.96868-16210.43418 -1679.16124 -1906.08642 1673.39493
n-local -63.46395 -63.55417 -66.41441 0.27428 0.48984 1.15595
augment 10.06256 9.31030 11.92846 -2.13746 -0.59695 -0.50011
Kinetic 2734.02629 2716.21161 2758.88559 -41.29920 -13.10195 -13.12977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4185866 -11.1437892 -11.4627838 0.1493113 0.2147580 0.1034641
in kB -2.0327334 -1.9838140 -2.0406014 0.0265804 0.0382312 0.0184186
external PRESSURE = -2.0190496 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.156E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.133E+01 0.192E+00 -.339E+01 0.151E-03 -.222E-05 0.892E-05
-.300E+02 0.125E+03 -.760E+02 0.282E+02 -.122E+03 0.752E+02 0.175E+01 -.246E+01 0.788E+00 0.150E-03 0.326E-04 0.101E-03
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.228E+01 -.178E+01 -.380E+00 0.758E-04 0.187E-04 -.910E-05
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0.935E+02 0.361E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.305E+01 0.130E+00 0.832E+00 0.455E-04 0.221E-04 0.778E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.854E+02 -.697E+02 -.293E+01 -.219E+00 -.840E+00 0.636E-04 0.956E-04 0.698E-04
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0.160E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.766E+02 0.246E+01 -.199E+01 0.941E+00 0.209E-04 0.750E-04 0.954E-04
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.251E+02 0.154E+01 -.286E+02 0.212E-03 -.727E-04 0.105E-03
0.141E+03 -.390E+01 0.486E+02 -.140E+03 -.610E+01 -.596E+02 -.970E+00 0.100E+02 0.110E+02 0.282E-03 0.490E-04 -.308E-04
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0.724E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.356E+02 -.117E+02 0.705E+01 0.160E-03 -.163E-03 0.592E-04
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0.127E+03 0.629E+02 -.540E+02 -.127E+03 -.645E+02 0.547E+02 -.260E+00 0.159E+01 -.628E+00 0.340E-03 -.831E-04 -.190E-03
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.239E+01 0.153E+02 -.257E+01 0.744E-04 -.714E-04 -.143E-03
0.206E+03 -.309E+02 -.701E+02 -.206E+03 0.212E+02 0.794E+02 -.291E+00 0.963E+01 -.934E+01 -.165E-04 0.103E-03 -.170E-03
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0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.504E-04 -.188E-04 0.674E-05
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0.392E+02 0.563E+02 -.506E+01 -.412E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.631E+00 0.288E-04 -.241E-05 -.350E-04
-.356E+02 -.112E+02 0.612E+02 0.412E+02 0.145E+02 -.642E+02 -.565E+01 -.331E+01 0.298E+01 -.152E-04 -.174E-04 0.189E-05
0.829E+02 0.986E+00 0.623E+02 -.889E+02 0.427E+00 -.659E+02 0.602E+01 -.141E+01 0.363E+01 0.423E-04 -.872E-05 0.715E-05
0.331E+02 -.777E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.642E-01 -.673E+01 -.262E+01 -.723E-05 0.135E-03 0.263E-04
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0.205E+02 -.352E+02 0.668E+02 -.233E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.329E+01 -.195E-05 0.105E-04 0.199E-04
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-.306E+02 0.101E+03 -.195E+02 0.304E+02 -.108E+03 0.175E+02 0.254E+00 0.781E+01 0.200E+01 -.334E-05 0.674E-04 0.406E-04
0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 0.142E-04 0.712E-05 0.134E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 0.785E-05 0.163E-05 0.168E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 0.172E-04 0.135E-04 0.244E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.338E+00 0.172E-04 0.126E-04 0.147E-04
0.367E+02 -.849E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.559E-05 0.337E-04 -.401E-05
0.589E+02 0.174E+01 -.247E+02 -.620E+02 0.481E+00 0.286E+02 0.305E+01 -.222E+01 -.386E+01 0.961E-05 0.286E-04 0.269E-04
-.212E+02 0.126E+03 -.138E+02 0.220E+02 -.134E+03 0.137E+02 -.790E+00 0.826E+01 0.905E-01 -.102E-05 0.221E-04 0.268E-04
0.166E+02 0.297E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.318E+01 0.823E+00 0.762E+01 -.886E-05 0.118E-04 0.805E-05
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.205E-04 0.402E-04 -.811E-05
-.684E+02 0.227E+01 0.333E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.189E-01 0.237E+01 -.271E-04 0.314E-04 0.390E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.531E+02 0.265E+02 0.168E+01 -.255E+01 -.271E+00 0.236E-04 -.485E-04 -.273E-04
0.233E+01 0.147E+02 -.516E+02 -.337E+01 -.169E+02 0.536E+02 0.103E+01 0.219E+01 -.195E+01 0.122E-04 0.312E-04 -.488E-04
0.258E+02 -.315E+02 0.117E+01 -.288E+02 0.315E+02 -.933E+00 0.299E+01 0.212E-01 -.247E+00 0.363E-04 -.953E-05 0.123E-04
-.227E+02 -.636E+02 0.638E+00 0.237E+02 0.665E+02 -.106E+00 -.102E+01 -.285E+01 -.549E+00 -.130E-04 -.603E-04 0.190E-04
0.204E+02 0.341E+02 0.653E+02 -.240E+02 -.395E+02 -.686E+02 0.356E+01 0.540E+01 0.323E+01 -.161E-04 0.893E-05 0.225E-04
-.888E+02 -.242E+02 0.531E+02 0.956E+02 0.247E+02 -.557E+02 -.672E+01 -.588E+00 0.262E+01 -.251E-04 -.540E-05 0.359E-04
-.777E+02 0.419E+02 -.378E+02 0.821E+02 -.470E+02 0.397E+02 -.448E+01 0.520E+01 -.199E+01 -.117E-03 0.803E-04 -.686E-04
-.667E+02 -.723E+02 0.137E+02 0.702E+02 0.778E+02 -.165E+02 -.355E+01 -.553E+01 0.277E+01 -.103E-03 -.119E-03 0.223E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.219E+02 0.923E+02 0.199E-12 0.270E-12 -.263E-12 0.431E+02 -.219E+02 -.923E+02 0.278E-02 0.643E-03 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53282 11.10147 6.32898 0.006814 0.007533 -0.004986
10.91096 8.92192 8.52534 0.000795 -0.004649 0.001770
13.66255 10.79233 6.17158 0.001829 0.000599 -0.000254
17.72580 6.55218 4.64964 -0.001318 0.000161 0.005677
15.80487 7.39736 6.95379 0.000678 0.000302 0.002335
15.42063 4.55733 4.02645 0.000342 -0.002073 -0.001311
9.96039 10.44080 7.99450 -0.000825 0.002207 0.007074
12.18973 11.94426 6.26567 -0.014597 0.000385 0.006618
6.80320 10.11335 8.33424 0.011670 -0.022047 -0.000442
5.13409 8.45339 10.18366 0.000499 0.011556 -0.004713
6.68321 7.13917 7.84534 -0.003056 0.009393 -0.007262
17.58227 7.22166 6.40466 -0.001686 -0.004850 -0.000534
17.24740 4.77061 4.38056 -0.001961 0.002844 -0.005059
19.57345 9.61959 6.90985 0.014484 -0.002665 0.019901
19.30034 11.79428 8.97081 0.069157 0.036238 0.039761
18.39080 12.31491 6.12823 -0.034163 -0.002654 0.089650
10.06011 11.64635 9.12345 -0.001457 -0.008551 -0.000201
8.37410 10.00088 7.87475 -0.016575 0.000157 0.001908
12.23832 12.83270 7.69192 -0.000374 -0.000501 -0.002513
12.19988 12.96269 4.94901 -0.002760 0.001577 0.004459
18.44111 6.24090 7.42527 -0.001620 -0.007354 -0.001656
18.26231 8.72279 6.47974 -0.006687 -0.003192 -0.002745
17.70485 3.99719 5.79457 0.000590 0.002533 0.003695
18.13955 4.03200 3.18229 0.004875 0.008083 -0.007183
6.21511 8.53906 8.80568 -0.001201 0.009210 -0.003319
6.71971 7.38557 6.14126 -0.001234 -0.004336 -0.003659
3.70821 9.41936 10.07668 -0.000386 -0.000831 0.002644
19.10888 11.24148 7.31549 -0.030770 -0.001210 -0.085517
18.72444 11.92971 4.48270 -0.021125 0.012558 0.049156
20.88565 12.19101 9.51580 0.066474 0.013302 0.008002
10.51978 10.29313 5.57820 -0.000718 -0.002647 0.000149
9.78491 11.84459 5.99829 -0.000622 -0.003536 0.001837
10.77297 12.28959 8.92710 0.001589 -0.000465 -0.002462
10.81127 8.10194 7.79790 -0.001202 -0.001801 0.001742
10.53097 8.56066 9.49298 0.000508 -0.001339 -0.000066
11.98235 9.14181 8.64948 -0.002177 0.000241 -0.000209
14.61594 11.34521 6.16003 0.000008 0.002332 0.001270
13.61983 10.18047 5.25705 -0.000372 0.000606 -0.000463
13.69156 10.10889 7.03302 -0.001162 0.001749 0.000694
12.99554 13.41922 7.84619 -0.001214 0.004998 -0.000231
13.05011 13.13766 4.51699 0.001700 -0.000166 -0.003268
6.63124 11.02700 9.50388 -0.000323 0.003155 0.000288
6.03922 10.64535 7.16836 -0.001735 0.003356 -0.005701
4.74800 7.01941 10.30594 0.001103 -0.003981 0.004586
5.82566 8.94037 11.41202 0.001077 0.004220 -0.000798
8.06084 6.70577 8.21975 0.001890 -0.001685 -0.004064
5.68932 6.07144 8.15082 -0.002595 -0.003985 0.000097
7.51258 7.86679 5.72301 -0.005930 -0.001352 -0.000564
5.86510 7.60054 5.63228 0.004040 0.001363 0.001241
3.70327 10.37163 10.43228 0.001120 -0.001607 -0.003630
3.02863 9.30053 9.32940 0.005025 0.001829 0.006625
17.14322 7.18731 3.96036 0.000181 0.003049 -0.000453
18.78564 6.65454 4.35594 0.003180 0.001523 -0.000488
18.39495 5.29831 7.16217 0.002067 0.002344 0.000824
15.23129 8.05678 6.28528 0.001246 0.002952 -0.001541
15.76801 7.82654 7.96669 -0.000925 -0.000286 -0.001623
15.30101 6.41924 6.98900 -0.001160 0.001385 -0.001939
15.14094 3.49509 3.95701 0.005724 -0.002869 0.001450
15.14243 5.04075 3.07618 -0.002657 -0.003152 0.002178
14.80795 5.01512 4.81776 0.001932 -0.004057 0.003595
17.78700 3.03054 5.76080 0.007665 -0.000570 -0.003824
17.74262 3.95008 2.30177 0.002818 0.001993 0.002505
20.23424 9.04470 8.11941 0.000297 0.000401 -0.002835
20.52470 9.61224 5.75969 -0.002992 0.001303 -0.003308
18.47781 13.03686 9.07064 -0.011229 0.002846 -0.011263
18.81228 10.73529 9.89703 -0.011411 -0.017684 -0.003782
16.89799 12.29880 6.24509 0.019101 0.005679 -0.008756
18.90077 13.69143 6.40118 0.001070 -0.005481 -0.017556
18.23299 11.16103 4.03583 -0.043220 -0.042400 -0.040762
19.67156 12.00015 4.12205 0.076981 0.003829 -0.032040
21.52792 11.44634 9.78341 -0.046324 0.050658 -0.020653
21.39582 12.97310 9.10712 -0.038765 -0.056471 0.031901
-----------------------------------------------------------------------------------
total drift: -0.003905 -0.028263 0.017030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5453745695 eV
energy without entropy= -383.5846614618 energy(sigma->0) = -383.55847020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.238 1.895
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 4.201
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 2.944 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 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
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 0.155 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 312.893
User time (sec): 308.334
System time (sec): 4.559
Elapsed time (sec): 313.270
Maximum memory used (kb): 2931068.
Average memory used (kb): N/A
Minor page faults: 236373
Major page faults: 0
Voluntary context switches: 4928