iterations/neb0_image03_iter74_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:58:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.556 0.580 0.501- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.349- 43 1.49 42 1.50 18 1.66 25 1.75
10 0.442 0.476 0.348- 45 1.49 44 1.51 27 1.73 25 1.75
11 0.367 0.423 0.473- 47 1.48 46 1.48 26 1.72 25 1.77
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.650 0.725 0.454- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.72 28 1.73
16 0.574 0.366 0.573- 67 1.49 68 1.49 29 1.74 28 1.78
17 0.274 0.524 0.174- 33 0.98 7 1.66
18 0.301 0.511 0.343- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.342- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.714 0.343- 61 0.96 13 1.68
24 0.698 0.766 0.469- 62 0.98 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.75 11 1.77
26 0.338 0.461 0.558- 49 1.01 48 1.02 11 1.72
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.78
29 0.610 0.385 0.660- 69 0.93 70 0.95 16 1.74
30 0.613 0.257 0.340- 72 1.03 71 1.05 15 1.72
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.258- 9 1.50
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.423 0.401- 10 1.51
45 0.444 0.458 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.389 0.512- 11 1.48
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.570 0.308- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.649 0.640 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.573- 5 1.10
56 0.535 0.542 0.470- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.96
62 0.698 0.801 0.514- 24 0.98
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.536 0.414 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.431 0.673- 29 0.93
70 0.634 0.357 0.671- 29 0.95
71 0.638 0.268 0.294- 30 1.05
72 0.623 0.219 0.380- 30 1.03
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)
0.207895240 0.528200140 0.314025070
0.259594880 0.397699890 0.265488050
0.129411470 0.457111430 0.215224180
0.652893020 0.638055110 0.498659210
0.556418500 0.579755110 0.501348980
0.602661860 0.774779390 0.498253990
0.261577840 0.490919100 0.272173950
0.161095000 0.536761840 0.233091860
0.353090270 0.540851330 0.348530970
0.442031970 0.475700230 0.347896260
0.367387230 0.422755920 0.473209330
0.613256190 0.573836300 0.451237500
0.650318570 0.724513950 0.453634450
0.643374710 0.421200260 0.447689600
0.578433990 0.320079290 0.377467750
0.573569120 0.365718620 0.572912840
0.274251370 0.523607000 0.174033190
0.301300360 0.511337330 0.342711780
0.185509210 0.562678580 0.138836390
0.125797390 0.597669640 0.260369470
0.610294740 0.582346390 0.341601510
0.633134940 0.498979530 0.474992100
0.646191900 0.713635910 0.343058030
0.697757330 0.765968470 0.469248060
0.387683030 0.477321540 0.389960170
0.338406900 0.461129970 0.557950270
0.463742990 0.555834480 0.353677580
0.597842610 0.368888540 0.464477990
0.609678340 0.385416330 0.660090030
0.612633440 0.257486830 0.339659790
0.196214960 0.499672530 0.372497940
0.215736460 0.579165880 0.337855340
0.248662570 0.544147830 0.143381060
0.254374500 0.374889590 0.331303920
0.291275610 0.378581280 0.238794340
0.232849380 0.380888910 0.220828570
0.102912040 0.463438510 0.165073680
0.113815200 0.439470860 0.277469510
0.151796530 0.417160700 0.191710850
0.166979440 0.585818470 0.095609000
0.097317190 0.585306500 0.286237130
0.369635830 0.560831780 0.258304070
0.351908590 0.599178620 0.409764760
0.466498880 0.423365300 0.401401240
0.443891900 0.457631910 0.251386380
0.336098360 0.374204530 0.432471140
0.406848580 0.389226530 0.511798150
0.306506610 0.477348270 0.546882640
0.354231920 0.491511860 0.601932110
0.487241050 0.570261300 0.308214480
0.468718660 0.578413680 0.413620000
0.648899140 0.639524370 0.571769420
0.686891020 0.619270790 0.486232100
0.622815980 0.624315030 0.319457510
0.556797210 0.570509910 0.573468710
0.534518460 0.542238270 0.470469130
0.541518930 0.629499740 0.489586080
0.601802770 0.825215620 0.468743940
0.604742140 0.780329630 0.571218210
0.570626500 0.750556560 0.483080280
0.653961400 0.750827580 0.305204840
0.698068570 0.801253610 0.514460460
0.654915940 0.416102120 0.350357680
0.682541470 0.400624270 0.501954830
0.536562070 0.288046090 0.409717890
0.570129940 0.363043030 0.296864870
0.535981740 0.414440290 0.577907470
0.556314140 0.296037370 0.583239680
0.614762770 0.430519190 0.672886050
0.634318970 0.357116260 0.671103280
0.638134900 0.268244400 0.293947620
0.622625210 0.218835400 0.380091400
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)
0.20789524 0.52820014 0.31402507
0.25959488 0.39769989 0.26548805
0.12941147 0.45711143 0.21522418
0.65289302 0.63805511 0.49865921
0.55641850 0.57975511 0.50134898
0.60266186 0.77477939 0.49825399
0.26157784 0.49091910 0.27217395
0.16109500 0.53676184 0.23309186
0.35309027 0.54085133 0.34853097
0.44203197 0.47570023 0.34789626
0.36738723 0.42275592 0.47320933
0.61325619 0.57383630 0.45123750
0.65031857 0.72451395 0.45363445
0.64337471 0.42120026 0.44768960
0.57843399 0.32007929 0.37746775
0.57356912 0.36571862 0.57291284
0.27425137 0.52360700 0.17403319
0.30130036 0.51133733 0.34271178
0.18550921 0.56267858 0.13883639
0.12579739 0.59766964 0.26036947
0.61029474 0.58234639 0.34160151
0.63313494 0.49897953 0.47499210
0.64619190 0.71363591 0.34305803
0.69775733 0.76596847 0.46924806
0.38768303 0.47732154 0.38996017
0.33840690 0.46112997 0.55795027
0.46374299 0.55583448 0.35367758
0.59784261 0.36888854 0.46447799
0.60967834 0.38541633 0.66009003
0.61263344 0.25748683 0.33965979
0.19621496 0.49967253 0.37249794
0.21573646 0.57916588 0.33785534
0.24866257 0.54414783 0.14338106
0.25437450 0.37488959 0.33130392
0.29127561 0.37858128 0.23879434
0.23284938 0.38088891 0.22082857
0.10291204 0.46343851 0.16507368
0.11381520 0.43947086 0.27746951
0.15179653 0.41716070 0.19171085
0.16697944 0.58581847 0.09560900
0.09731719 0.58530650 0.28623713
0.36963583 0.56083178 0.25830407
0.35190859 0.59917862 0.40976476
0.46649888 0.42336530 0.40140124
0.44389190 0.45763191 0.25138638
0.33609836 0.37420453 0.43247114
0.40684858 0.38922653 0.51179815
0.30650661 0.47734827 0.54688264
0.35423192 0.49151186 0.60193211
0.48724105 0.57026130 0.30821448
0.46871866 0.57841368 0.41362000
0.64889914 0.63952437 0.57176942
0.68689102 0.61927079 0.48623210
0.62281598 0.62431503 0.31945751
0.55679721 0.57050991 0.57346871
0.53451846 0.54223827 0.47046913
0.54151893 0.62949974 0.48958608
0.60180277 0.82521562 0.46874394
0.60474214 0.78032963 0.57121821
0.57062650 0.75055656 0.48308028
0.65396140 0.75082758 0.30520484
0.69806857 0.80125361 0.51446046
0.65491594 0.41610212 0.35035768
0.68254147 0.40062427 0.50195483
0.53656207 0.28804609 0.40971789
0.57012994 0.36304303 0.29686487
0.53598174 0.41444029 0.57790747
0.55631414 0.29603737 0.58323968
0.61476277 0.43051919 0.67288605
0.63431897 0.35711626 0.67110328
0.63813490 0.26824440 0.29394762
0.62262521 0.21883540 0.38009140
position of ions in cartesian coordinates (Angst):
6.23685720 10.56400280 4.71037605
7.78784640 7.95399780 3.98232075
3.88234410 9.14222860 3.22836270
19.58679060 12.76110220 7.47988815
16.69255500 11.59510220 7.52023470
18.07985580 15.49558780 7.47380985
7.84733520 9.81838200 4.08260925
4.83285000 10.73523680 3.49637790
10.59270810 10.81702660 5.22796455
13.26095910 9.51400460 5.21844390
11.02161690 8.45511840 7.09813995
18.39768570 11.47672600 6.76856250
19.50955710 14.49027900 6.80451675
19.30124130 8.42400520 6.71534400
17.35301970 6.40158580 5.66201625
17.20707360 7.31437240 8.59369260
8.22754110 10.47214000 2.61049785
9.03901080 10.22674660 5.14067670
5.56527630 11.25357160 2.08254585
3.77392170 11.95339280 3.90554205
18.30884220 11.64692780 5.12402265
18.99404820 9.97959060 7.12488150
19.38575700 14.27271820 5.14587045
20.93271990 15.31936940 7.03872090
11.63049090 9.54643080 5.84940255
10.15220700 9.22259940 8.36925405
13.91228970 11.11668960 5.30516370
17.93527830 7.37777080 6.96716985
18.29035020 7.70832660 9.90135045
18.37900320 5.14973660 5.09489685
5.88644880 9.99345060 5.58746910
6.47209380 11.58331760 5.06783010
7.45987710 10.88295660 2.15071590
7.63123500 7.49779180 4.96955880
8.73826830 7.57162560 3.58191510
6.98548140 7.61777820 3.31242855
3.08736120 9.26877020 2.47610520
3.41445600 8.78941720 4.16204265
4.55389590 8.34321400 2.87566275
5.00938320 11.71636940 1.43413500
2.91951570 11.70613000 4.29355695
11.08907490 11.21663560 3.87456105
10.55725770 11.98357240 6.14647140
13.99496640 8.46730600 6.02101860
13.31675700 9.15263820 3.77079570
10.08295080 7.48409060 6.48706710
12.20545740 7.78453060 7.67697225
9.19519830 9.54696540 8.20323960
10.62695760 9.83023720 9.02898165
14.61723150 11.40522600 4.62321720
14.06155980 11.56827360 6.20430000
19.46697420 12.79048740 8.57654130
20.60673060 12.38541580 7.29348150
18.68447940 12.48630060 4.79186265
16.70391630 11.41019820 8.60203065
16.03555380 10.84476540 7.05703695
16.24556790 12.58999480 7.34379120
18.05408310 16.50431240 7.03115910
18.14226420 15.60659260 8.56827315
17.11879500 15.01113120 7.24620420
19.61884200 15.01655160 4.57807260
20.94205710 16.02507220 7.71690690
19.64747820 8.32204240 5.25536520
20.47624410 8.01248540 7.52932245
16.09686210 5.76092180 6.14576835
17.10389820 7.26086060 4.45297305
16.07945220 8.28880580 8.66861205
16.68942420 5.92074740 8.74859520
18.44288310 8.61038380 10.09329075
19.02956910 7.14232520 10.06654920
19.14404700 5.36488800 4.40921430
18.67875630 4.37670800 5.70137100
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451413E+04 (-0.4420488E+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 = 14186.00706782
-Hartree energ DENC = -19700.61857725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93793355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00303878
eigenvalues EBANDS = -1103.75996217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.41337535 eV
energy without entropy = 1451.41641413 energy(sigma->0) = 1451.41438828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225650E+04 (-0.1150188E+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 = 14186.00706782
-Hartree energ DENC = -19700.61857725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93793355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03134492
eigenvalues EBANDS = -2329.44452597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.76319524 eV
energy without entropy = 225.73185033 energy(sigma->0) = 225.75274694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5880324E+03 (-0.5843003E+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 = 14186.00706782
-Hartree energ DENC = -19700.61857725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93793355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01825148
eigenvalues EBANDS = -2917.46381859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.26919081 eV
energy without entropy = -362.28744229 energy(sigma->0) = -362.27527464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7116903E+02 (-0.7091648E+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 = 14186.00706782
-Hartree energ DENC = -19700.61857725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93793355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04070060
eigenvalues EBANDS = -2988.65529313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43821623 eV
energy without entropy = -433.47891683 energy(sigma->0) = -433.45178310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587933E+01 (-0.1585520E+01)
number of electron 184.0000049 magnetization
augmentation part 8.3095514 magnetization
Broyden mixing:
rms(total) = 0.42729E+01 rms(broyden)= 0.42704E+01
rms(prec ) = 0.44334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -19700.61857725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93793355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04095909
eigenvalues EBANDS = -2990.24348472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02614932 eV
energy without entropy = -435.06710842 energy(sigma->0) = -435.03980236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4630009E+02 (-0.1486779E+02)
number of electron 184.0000042 magnetization
augmentation part 6.4118425 magnetization
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20130.34799836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32790894
PAW double counting = 10121.12136406 -9975.65091494
entropy T*S EENTRO = 0.03929853
eigenvalues EBANDS = -2534.46449200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72606036 eV
energy without entropy = -388.76535889 energy(sigma->0) = -388.73915987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3486911E+01 (-0.1356559E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1171528 magnetization
Broyden mixing:
rms(total) = 0.10449E+01 rms(broyden)= 0.10446E+01
rms(prec ) = 0.10700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2847 1.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20273.90648175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57729198
PAW double counting = 15022.43436426 -14877.70093602
entropy T*S EENTRO = 0.02581359
eigenvalues EBANDS = -2394.91797494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23914946 eV
energy without entropy = -385.26496306 energy(sigma->0) = -385.24775399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461903E+01 (-0.2212067E+00)
number of electron 184.0000041 magnetization
augmentation part 6.2099785 magnetization
Broyden mixing:
rms(total) = 0.43711E+00 rms(broyden)= 0.43704E+00
rms(prec ) = 0.45646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2643 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20347.05204702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53927861
PAW double counting = 17218.04617850 -17073.52982646
entropy T*S EENTRO = 0.03403984
eigenvalues EBANDS = -2324.06364307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77724619 eV
energy without entropy = -383.81128603 energy(sigma->0) = -383.78859280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5515833E+00 (-0.1560780E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1833278 magnetization
Broyden mixing:
rms(total) = 0.12714E+00 rms(broyden)= 0.12701E+00
rms(prec ) = 0.14587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.2917 1.1012 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20429.82390078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72917058
PAW double counting = 18899.42483521 -18755.21563511
entropy T*S EENTRO = 0.01953262
eigenvalues EBANDS = -2244.60843885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22566291 eV
energy without entropy = -383.24519553 energy(sigma->0) = -383.23217378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7852922E-01 (-0.1747896E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1753095 magnetization
Broyden mixing:
rms(total) = 0.89749E-01 rms(broyden)= 0.89667E-01
rms(prec ) = 0.10646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.2981 1.1705 0.9664 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20447.37845032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19766309
PAW double counting = 18975.21016113 -18830.97152275
entropy T*S EENTRO = 0.03429824
eigenvalues EBANDS = -2227.48805649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14713369 eV
energy without entropy = -383.18143193 energy(sigma->0) = -383.15856644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2851350E-01 (-0.1144315E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1711991 magnetization
Broyden mixing:
rms(total) = 0.70981E-01 rms(broyden)= 0.70893E-01
rms(prec ) = 0.87792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.1520 1.6729 1.1133 1.1133 0.7426 0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20459.76292639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44981492
PAW double counting = 18996.63143628 -18852.35517542
entropy T*S EENTRO = 0.03809292
eigenvalues EBANDS = -2215.36863592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11862019 eV
energy without entropy = -383.15671311 energy(sigma->0) = -383.13131783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1192652E-01 (-0.1787603E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1736670 magnetization
Broyden mixing:
rms(total) = 0.78842E-01 rms(broyden)= 0.78706E-01
rms(prec ) = 0.90857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.0058 2.0058 1.0692 1.0692 0.7706 0.7706 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20476.52140941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71159218
PAW double counting = 18979.22240419 -18834.88608009
entropy T*S EENTRO = 0.03689419
eigenvalues EBANDS = -2198.91886814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10669367 eV
energy without entropy = -383.14358786 energy(sigma->0) = -383.11899173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1351514E-01 (-0.1271561E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1685953 magnetization
Broyden mixing:
rms(total) = 0.68581E-01 rms(broyden)= 0.68355E-01
rms(prec ) = 0.80692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
2.1022 2.1022 1.0842 1.0842 0.8786 0.8786 0.4608 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20483.51364525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84745140
PAW double counting = 18980.14598154 -18835.80020771
entropy T*S EENTRO = 0.04143852
eigenvalues EBANDS = -2192.06297044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09317853 eV
energy without entropy = -383.13461705 energy(sigma->0) = -383.10699137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1108023E-01 (-0.7101277E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1677752 magnetization
Broyden mixing:
rms(total) = 0.37718E-01 rms(broyden)= 0.37573E-01
rms(prec ) = 0.48282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.6234 2.6234 1.0422 1.0422 1.0544 1.0544 0.6990 0.4687 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20492.96603568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99477532
PAW double counting = 18975.41433019 -18831.04717272
entropy T*S EENTRO = 0.03919894
eigenvalues EBANDS = -2182.76596776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08209830 eV
energy without entropy = -383.12129725 energy(sigma->0) = -383.09516462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2747865E-03 (-0.5552292E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1654590 magnetization
Broyden mixing:
rms(total) = 0.55678E-01 rms(broyden)= 0.55516E-01
rms(prec ) = 0.63605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
3.0475 2.5392 1.0950 1.0950 1.0297 0.9156 0.9156 0.4853 0.4853 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20511.45629479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25116144
PAW double counting = 18944.93947681 -18800.53160995
entropy T*S EENTRO = 0.03825543
eigenvalues EBANDS = -2164.57213543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08237309 eV
energy without entropy = -383.12062852 energy(sigma->0) = -383.09512490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1117569E-02 (-0.4964929E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1658505 magnetization
Broyden mixing:
rms(total) = 0.22159E-01 rms(broyden)= 0.21958E-01
rms(prec ) = 0.27570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
3.2512 2.5038 0.9781 0.9781 1.1056 1.1056 0.9976 0.8215 0.4839 0.4839
0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20517.66472244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33595556
PAW double counting = 18943.21720882 -18798.80390591
entropy T*S EENTRO = 0.03871421
eigenvalues EBANDS = -2158.45327916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08125552 eV
energy without entropy = -383.11996973 energy(sigma->0) = -383.09416026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7869899E-02 (-0.3128216E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1644560 magnetization
Broyden mixing:
rms(total) = 0.16345E-01 rms(broyden)= 0.16340E-01
rms(prec ) = 0.20747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
3.9543 2.4498 1.7715 0.9584 0.9584 1.1219 1.1219 0.9033 0.9033 0.4816
0.4816 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20523.75192460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38676727
PAW double counting = 18934.51867644 -18790.10308973
entropy T*S EENTRO = 0.03799861
eigenvalues EBANDS = -2152.42632682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08912542 eV
energy without entropy = -383.12712403 energy(sigma->0) = -383.10179162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1295897E-01 (-0.4213189E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1629619 magnetization
Broyden mixing:
rms(total) = 0.11761E-01 rms(broyden)= 0.11690E-01
rms(prec ) = 0.13956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
4.5935 2.4847 2.1922 0.9926 0.9926 1.1648 1.0106 1.0106 0.8520 0.8520
0.4828 0.4828 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20533.90642081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45861049
PAW double counting = 18920.15451408 -18775.73749878
entropy T*S EENTRO = 0.03793406
eigenvalues EBANDS = -2142.35799685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10208439 eV
energy without entropy = -383.14001845 energy(sigma->0) = -383.11472908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8127075E-02 (-0.2059684E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1636218 magnetization
Broyden mixing:
rms(total) = 0.95849E-02 rms(broyden)= 0.95758E-02
rms(prec ) = 0.10834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
5.2510 2.5211 2.5211 1.1056 1.1056 1.1155 1.0748 1.0748 0.9173 0.9173
0.4818 0.4818 0.6309 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20537.86125060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46762091
PAW double counting = 18913.75977876 -18769.34092825
entropy T*S EENTRO = 0.03809038
eigenvalues EBANDS = -2138.42229609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11021147 eV
energy without entropy = -383.14830185 energy(sigma->0) = -383.12290826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7175339E-02 (-0.6076371E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1636892 magnetization
Broyden mixing:
rms(total) = 0.65068E-02 rms(broyden)= 0.65007E-02
rms(prec ) = 0.73991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
6.0173 2.7997 2.4301 1.1703 1.1703 1.1884 1.0642 1.0642 0.8826 0.8826
0.8105 0.8105 0.4820 0.4820 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20539.95146520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46669535
PAW double counting = 18917.33455339 -18772.91553746
entropy T*S EENTRO = 0.03811475
eigenvalues EBANDS = -2136.33852104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11738681 eV
energy without entropy = -383.15550156 energy(sigma->0) = -383.13009172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3731835E-02 (-0.1466052E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1637056 magnetization
Broyden mixing:
rms(total) = 0.41315E-02 rms(broyden)= 0.41301E-02
rms(prec ) = 0.48157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
6.5482 2.8404 2.3901 1.4533 1.4533 1.1228 1.1228 1.1576 0.9047 0.9047
0.9610 0.7509 0.7509 0.4820 0.4820 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20540.97333447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46418232
PAW double counting = 18919.13136316 -18774.71095362
entropy T*S EENTRO = 0.03807743
eigenvalues EBANDS = -2135.31922687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12111864 eV
energy without entropy = -383.15919607 energy(sigma->0) = -383.13381112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4693982E-02 (-0.2375028E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1637315 magnetization
Broyden mixing:
rms(total) = 0.22486E-02 rms(broyden)= 0.22412E-02
rms(prec ) = 0.27775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
7.0279 3.4005 2.3448 2.0520 1.2252 1.2252 1.1522 1.1522 0.9268 0.9268
0.8762 0.8762 0.8104 0.8104 0.4820 0.4820 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20541.56300707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45766205
PAW double counting = 18923.39049693 -18778.96883885
entropy T*S EENTRO = 0.03807423
eigenvalues EBANDS = -2134.72897333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12581263 eV
energy without entropy = -383.16388685 energy(sigma->0) = -383.13850404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3326616E-02 (-0.1840241E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1635163 magnetization
Broyden mixing:
rms(total) = 0.17680E-02 rms(broyden)= 0.17630E-02
rms(prec ) = 0.20108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
7.3474 3.4710 2.2133 2.2133 1.4544 1.4544 1.1586 1.1586 0.9258 0.9258
1.0103 1.0103 0.4820 0.4820 0.9057 0.7522 0.7522 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20541.91308653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45167331
PAW double counting = 18927.40506832 -18782.98377331
entropy T*S EENTRO = 0.03799844
eigenvalues EBANDS = -2134.37579288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12913924 eV
energy without entropy = -383.16713768 energy(sigma->0) = -383.14180539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1382874E-02 (-0.6768901E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1634187 magnetization
Broyden mixing:
rms(total) = 0.21134E-02 rms(broyden)= 0.21105E-02
rms(prec ) = 0.23558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
7.5994 4.2571 2.4431 2.4431 1.3881 1.3881 1.1169 1.1169 0.9914 0.9914
0.4820 0.4820 0.9087 0.9087 0.9807 0.9807 0.8027 0.8027 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.01849228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44943512
PAW double counting = 18926.61622075 -18782.19480907
entropy T*S EENTRO = 0.03793754
eigenvalues EBANDS = -2134.26958759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13052212 eV
energy without entropy = -383.16845966 energy(sigma->0) = -383.14316796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8532206E-03 (-0.3308036E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1633890 magnetization
Broyden mixing:
rms(total) = 0.13289E-02 rms(broyden)= 0.13281E-02
rms(prec ) = 0.14696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
8.0070 4.5441 2.5340 2.5340 1.5205 1.5205 1.1164 1.1164 1.1476 1.1046
1.1046 0.9146 0.9146 0.4820 0.4820 0.8954 0.8954 0.7385 0.7385 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.08439505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44755225
PAW double counting = 18927.32232627 -18782.90111590
entropy T*S EENTRO = 0.03797128
eigenvalues EBANDS = -2134.20248760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13137534 eV
energy without entropy = -383.16934662 energy(sigma->0) = -383.14403243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3648520E-03 (-0.2267593E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1634499 magnetization
Broyden mixing:
rms(total) = 0.68281E-03 rms(broyden)= 0.67824E-03
rms(prec ) = 0.75615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.0815 4.8649 2.5952 2.5952 1.6447 1.6447 1.0001 1.0001 1.1766 1.1091
1.1091 0.4820 0.4820 0.9216 0.9216 0.9582 0.9582 0.8478 0.7803 0.7803
0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.14231506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44736681
PAW double counting = 18926.79513730 -18782.37380067
entropy T*S EENTRO = 0.03801784
eigenvalues EBANDS = -2134.14491984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13174019 eV
energy without entropy = -383.16975803 energy(sigma->0) = -383.14441280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2431872E-03 (-0.6565830E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1634396 magnetization
Broyden mixing:
rms(total) = 0.40551E-03 rms(broyden)= 0.40541E-03
rms(prec ) = 0.46642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
8.3442 5.1566 2.6788 2.6788 1.6868 1.6868 1.0891 1.0891 1.1807 1.1807
1.1928 0.4820 0.4820 0.9154 0.9154 1.0261 1.0261 0.4007 0.8780 0.8780
0.7562 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.15485497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44712091
PAW double counting = 18925.95231847 -18781.53115125
entropy T*S EENTRO = 0.03800630
eigenvalues EBANDS = -2134.13219626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13198338 eV
energy without entropy = -383.16998968 energy(sigma->0) = -383.14465214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1260697E-03 (-0.6442013E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1634075 magnetization
Broyden mixing:
rms(total) = 0.27281E-03 rms(broyden)= 0.27195E-03
rms(prec ) = 0.31128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
8.4419 5.4948 2.8453 2.4317 2.1507 2.1507 1.0134 1.0134 1.1604 1.1604
0.4820 0.4820 0.9207 0.9207 0.4007 1.0807 1.0807 1.0421 1.0421 0.8763
0.8763 0.7653 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.17802451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44733046
PAW double counting = 18925.69536750 -18781.27426237
entropy T*S EENTRO = 0.03799932
eigenvalues EBANDS = -2134.10929326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13210944 eV
energy without entropy = -383.17010877 energy(sigma->0) = -383.14477589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8987762E-04 (-0.2519278E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1634124 magnetization
Broyden mixing:
rms(total) = 0.26559E-03 rms(broyden)= 0.26526E-03
rms(prec ) = 0.29017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
8.5975 5.7960 3.2995 2.4376 2.4376 1.6428 1.6428 1.0357 1.0357 1.1286
1.1286 0.4820 0.4820 0.9208 0.9208 0.4007 1.1549 0.9360 0.9360 1.0008
0.9214 0.9214 0.7532 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.19764935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44745602
PAW double counting = 18925.54807980 -18781.12700792
entropy T*S EENTRO = 0.03800369
eigenvalues EBANDS = -2134.08985497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13219932 eV
energy without entropy = -383.17020301 energy(sigma->0) = -383.14486722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4046330E-04 (-0.1619432E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1634175 magnetization
Broyden mixing:
rms(total) = 0.15860E-03 rms(broyden)= 0.15856E-03
rms(prec ) = 0.17386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
8.6850 6.0181 3.6723 2.4566 2.4566 1.9747 1.9747 1.0664 1.0664 1.1360
1.1360 0.4820 0.4820 0.4007 0.9221 0.9221 1.1264 1.0653 1.0653 0.8850
0.8850 0.8896 0.8896 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.20443547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44740077
PAW double counting = 18925.47143026 -18781.05032461
entropy T*S EENTRO = 0.03800212
eigenvalues EBANDS = -2134.08308626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13223979 eV
energy without entropy = -383.17024190 energy(sigma->0) = -383.14490716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2984577E-04 (-0.1836949E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1634296 magnetization
Broyden mixing:
rms(total) = 0.15945E-03 rms(broyden)= 0.15932E-03
rms(prec ) = 0.16877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.7664 6.2191 3.8310 2.5257 2.2756 2.0036 2.0036 1.0489 1.0489 0.4820
0.4820 1.1124 1.1124 1.1770 1.1770 0.4007 0.9681 0.9681 0.9219 0.9219
1.0892 0.8867 0.8568 0.8568 0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.21052652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44736275
PAW double counting = 18925.59390390 -18781.17273888
entropy T*S EENTRO = 0.03800223
eigenvalues EBANDS = -2134.07704653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13226963 eV
energy without entropy = -383.17027186 energy(sigma->0) = -383.14493704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7420156E-05 (-0.5183550E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1634296 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.00706782
-Hartree energ DENC = -20542.21288040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44736866
PAW double counting = 18925.64048209 -18781.21931500
entropy T*S EENTRO = 0.03800497
eigenvalues EBANDS = -2134.07471078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13227705 eV
energy without entropy = -383.17028202 energy(sigma->0) = -383.14494538
--------------------------------------------------------------------------------------------------------
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 -57.5457 2 -57.3706 3 -57.9445 4 -57.6709 5 -57.5940
6 -58.0356 7 -92.9891 8 -93.4907 9 -93.0478 10 -92.7623
11 -92.7213 12 -93.2285 13 -93.5803 14 -93.1575 15 -92.7203
16 -93.0153 17 -79.3074 18 -79.6413 19 -80.4100 20 -80.2288
21 -79.5395 22 -79.8733 23 -80.4989 24 -80.3120 25 -71.8943
26 -72.1760 27 -72.2005 28 -71.9628 29 -72.4582 30 -72.2330
31 -41.6702 32 -41.5682 33 -43.3119 34 -41.1887 35 -41.1374
36 -41.2556 37 -41.7345 38 -41.7685 39 -41.6964 40 -44.7212
41 -44.6594 42 -39.7103 43 -39.7845 44 -39.5949 45 -39.7511
46 -39.7419 47 -39.8383 48 -42.8183 49 -42.9316 50 -42.8223
51 -42.9331 52 -41.7890 53 -41.7113 54 -43.6014 55 -41.4377
56 -41.3433 57 -41.4636 58 -41.8228 59 -41.8601 60 -41.8100
61 -44.8965 62 -44.6430 63 -39.8402 64 -39.9171 65 -39.7584
66 -39.6588 67 -39.8889 68 -39.9493 69 -44.2644 70 -44.0935
71 -42.6539 72 -42.8753
E-fermi : -5.1146 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0748 2.00000
2 -24.9845 2.00000
3 -24.5035 2.00000
4 -24.4281 2.00000
5 -24.2081 2.00000
6 -23.9857 2.00000
7 -23.7070 2.00000
8 -23.4421 2.00000
9 -21.1400 2.00000
10 -20.4359 2.00000
11 -20.3045 2.00000
12 -20.2609 2.00000
13 -19.5976 2.00000
14 -19.4237 2.00000
15 -17.3131 2.00000
16 -17.1895 2.00000
17 -16.8272 2.00000
18 -16.6623 2.00000
19 -16.4260 2.00000
20 -16.2399 2.00000
21 -13.7450 2.00000
22 -13.5617 2.00000
23 -13.4020 2.00000
24 -13.1784 2.00000
25 -12.8629 2.00000
26 -12.7525 2.00000
27 -12.5608 2.00000
28 -12.4900 2.00000
29 -12.2831 2.00000
30 -12.2765 2.00000
31 -12.0654 2.00000
32 -11.7518 2.00000
33 -11.5753 2.00000
34 -11.3082 2.00000
35 -11.2669 2.00000
36 -11.1827 2.00000
37 -10.5869 2.00000
38 -10.4671 2.00000
39 -10.2670 2.00000
40 -10.1385 2.00000
41 -10.0248 2.00000
42 -9.8921 2.00000
43 -9.8679 2.00000
44 -9.7539 2.00000
45 -9.6841 2.00000
46 -9.6564 2.00000
47 -9.5148 2.00000
48 -9.4946 2.00000
49 -9.4067 2.00000
50 -9.3503 2.00000
51 -9.3032 2.00000
52 -9.2186 2.00000
53 -9.1504 2.00000
54 -9.0948 2.00000
55 -9.0522 2.00000
56 -8.9056 2.00000
57 -8.8308 2.00000
58 -8.7019 2.00000
59 -8.6785 2.00000
60 -8.5981 2.00000
61 -8.4565 2.00000
62 -8.4074 2.00000
63 -8.2518 2.00000
64 -8.1488 2.00000
65 -8.1378 2.00000
66 -8.0420 2.00000
67 -7.9773 2.00000
68 -7.8805 2.00000
69 -7.8662 2.00000
70 -7.7661 2.00000
71 -7.5815 2.00000
72 -7.4561 2.00000
73 -7.4285 2.00000
74 -7.3189 2.00000
75 -7.2296 2.00000
76 -7.0796 2.00000
77 -7.0459 2.00000
78 -6.9978 2.00000
79 -6.8922 2.00000
80 -6.8014 2.00000
81 -6.7825 2.00000
82 -6.7158 2.00000
83 -6.7028 2.00000
84 -6.5057 2.00000
85 -6.1478 2.00000
86 -6.0878 2.00000
87 -5.8912 2.00000
88 -5.8477 2.00000
89 -5.6474 2.00108
90 -5.3379 2.06674
91 -5.2909 2.01624
92 -5.2535 1.91594
93 -0.8485 -0.00000
94 -0.7494 -0.00000
95 -0.3826 -0.00000
96 -0.3202 -0.00000
97 -0.1950 -0.00000
98 -0.1097 -0.00000
99 -0.0407 -0.00000
100 -0.0191 -0.00000
101 0.1617 -0.00000
102 0.2366 0.00000
103 0.2794 0.00000
104 0.3543 0.00000
105 0.3784 0.00000
106 0.3993 0.00000
107 0.5096 0.00000
108 0.5220 0.00000
109 0.5524 0.00000
110 0.6126 0.00000
111 0.6335 0.00000
112 0.6608 0.00000
113 0.6772 0.00000
114 0.7093 0.00000
115 0.7541 0.00000
116 0.7704 0.00000
117 0.8110 0.00000
118 0.8227 0.00000
119 0.8327 0.00000
120 0.8567 0.00000
121 0.9041 0.00000
122 0.9246 0.00000
123 0.9332 0.00000
124 1.0564 0.00000
125 1.0615 0.00000
126 1.0772 0.00000
127 1.0886 0.00000
128 1.1157 0.00000
129 1.1653 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.009
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.099 0.201 -0.036 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.158 0.037 -0.008 -0.017 0.004
0.099 -0.076 1.590 -0.001 -0.006 0.137 -0.003 0.005
0.201 -0.158 -0.001 1.585 -0.001 -0.003 0.131 -0.002
-0.036 0.037 -0.006 -0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5003.83437 3851.90276 5330.25734 619.79941 -443.99155 1364.36912
Hartree 6996.64196 5970.19319 7575.38064 526.97005 -378.98352 1315.02339
E(xc) -724.09792 -724.34935 -724.13852 0.26624 -0.33110 -0.11558
Local -13992.17609-11806.11893-14874.69256 -1140.97997 802.70534 -2681.21482
n-local -66.42074 -64.15035 -65.66515 -0.15240 0.53521 -1.25763
augment 11.01135 10.16244 10.15233 -0.31248 1.41023 -0.05438
Kinetic 2748.45099 2743.45261 2723.03913 -6.57887 20.14465 4.56019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9933413 -6.1448834 -12.9040394 -0.9880138 1.4892628 1.3102857
in kB -1.7790117 -1.0939103 -2.2971733 -0.1758859 0.2651181 0.2332567
external PRESSURE = -1.7233651 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
-----------------------------------------------------------------------------------------------
0.966E+02 -.315E+02 -.107E+03 -.954E+02 0.301E+02 0.103E+03 -.130E+01 0.140E+01 0.323E+01 0.128E-03 -.474E-04 0.936E-04
0.551E+02 0.183E+03 0.271E+02 -.548E+02 -.180E+03 -.268E+02 -.346E+00 -.301E+01 -.267E+00 0.183E-03 0.335E-04 0.344E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.248E+02 -.167E+01 -.261E+01 -.243E+00 0.159E-03 0.437E-04 0.362E-04
-.127E+03 -.286E+02 -.104E+03 0.124E+03 0.288E+02 0.101E+03 0.261E+01 -.323E+00 0.259E+01 -.857E-04 0.147E-04 -.555E-04
0.778E+02 -.573E+02 -.921E+02 -.750E+02 0.568E+02 0.908E+02 -.282E+01 0.623E+00 0.126E+01 -.211E-03 0.748E-04 0.158E-05
0.545E+02 -.149E+03 -.630E+02 -.522E+02 0.147E+03 0.618E+02 -.222E+01 0.168E+01 0.126E+01 -.800E-04 -.189E-03 0.762E-04
0.826E+02 0.555E+02 0.130E+00 -.845E+02 -.572E+02 -.145E+01 0.190E+01 0.164E+01 0.118E+01 -.866E-04 -.115E-03 -.303E-03
0.114E+03 0.234E+02 -.216E+02 -.115E+03 -.262E+02 0.233E+02 0.234E+00 0.274E+01 -.163E+01 -.206E-04 0.568E-04 0.106E-03
-.246E+02 -.160E+03 0.254E+02 0.265E+02 0.162E+03 -.265E+02 -.206E+01 -.277E+01 0.954E+00 0.910E-03 -.406E-03 0.396E-03
-.522E+02 0.953E+02 0.761E+02 0.536E+02 -.962E+02 -.769E+02 -.144E+01 0.850E+00 0.103E+01 -.905E-03 -.956E-04 0.209E-03
0.135E+02 0.162E+03 -.746E+02 -.137E+02 -.165E+03 0.761E+02 0.283E+00 0.243E+01 -.165E+01 -.134E-04 0.686E-03 -.970E-04
-.324E+02 -.493E+02 -.475E+02 0.305E+02 0.522E+02 0.479E+02 0.196E+01 -.282E+01 -.433E+00 -.159E-03 0.341E-03 -.267E-03
-.393E+02 -.878E+02 -.556E+02 0.373E+02 0.875E+02 0.583E+02 0.190E+01 0.330E+00 -.275E+01 -.158E-03 -.136E-03 -.154E-03
-.206E+03 0.103E+03 0.491E+02 0.208E+03 -.105E+03 -.508E+02 -.203E+01 0.192E+01 0.132E+01 0.406E-03 0.138E-03 -.110E-03
0.568E+02 0.988E+02 0.881E+02 -.583E+02 -.994E+02 -.895E+02 0.118E+01 0.625E+00 0.950E+00 -.657E-03 0.357E-03 -.773E-04
0.740E+02 0.109E+03 -.102E+03 -.763E+02 -.110E+03 0.103E+03 0.247E+01 0.384E+00 -.161E+01 -.273E-03 0.683E-04 0.453E-03
-.885E+02 -.629E+02 0.262E+03 0.124E+03 0.599E+02 -.273E+03 -.359E+02 0.305E+01 0.105E+02 0.301E-03 -.172E-03 0.776E-04
0.684E+02 -.564E+02 -.104E+03 -.744E+02 0.537E+02 0.122E+03 0.641E+01 0.288E+01 -.176E+02 0.737E-03 -.170E-03 0.114E-03
0.619E+02 -.112E+03 0.243E+03 -.281E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.163E+01 0.264E-03 -.216E-03 0.622E-04
0.231E+03 -.228E+03 -.529E+02 -.216E+03 0.261E+03 0.446E+02 -.158E+02 -.332E+02 0.829E+01 0.321E-03 -.140E-06 0.141E-03
-.261E+02 0.224E+02 0.290E+03 0.102E+02 -.511E+02 -.308E+03 0.159E+02 0.286E+02 0.184E+02 -.130E-03 0.173E-04 -.292E-03
-.203E+03 0.445E+02 -.821E+02 0.208E+03 -.422E+02 0.965E+02 -.559E+01 -.209E+01 -.143E+02 -.810E-05 0.312E-03 -.191E-03
-.841E+02 -.116E+03 0.249E+03 0.736E+02 0.829E+02 -.255E+03 0.104E+02 0.330E+02 0.538E+01 -.114E-03 -.425E-03 -.136E-03
-.307E+03 -.173E+03 -.286E+02 0.334E+03 0.160E+03 0.567E+01 -.265E+02 0.135E+02 0.232E+02 -.209E-03 -.299E-03 -.162E-04
-.100E+02 0.496E+02 -.663E+01 0.977E+01 -.513E+02 0.724E+01 0.257E+00 0.178E+01 -.631E+00 -.109E-03 0.603E-04 0.358E-03
0.950E+02 0.399E+02 -.201E+03 -.941E+02 -.547E+02 0.204E+03 -.126E+01 0.149E+02 -.297E+01 0.116E-03 -.456E-04 -.133E-03
0.230E+01 -.121E+03 0.675E+02 -.159E+02 0.121E+03 -.727E+02 0.136E+02 -.273E+00 0.496E+01 -.488E-03 -.187E-03 0.743E-05
-.347E+02 0.125E+03 -.268E+01 0.335E+02 -.125E+03 0.328E+01 0.138E+01 0.724E+00 0.364E+00 -.196E-03 0.380E-03 0.201E-03
-.604E+02 0.801E+02 -.206E+03 0.443E+02 -.871E+02 0.210E+03 0.120E+02 0.470E+01 -.616E+01 -.602E-04 0.904E-04 0.223E-03
-.724E+02 0.183E+03 0.101E+03 0.593E+02 -.184E+03 -.108E+03 0.143E+02 0.839E+00 0.581E+01 0.380E-04 0.173E-03 0.755E-04
0.436E+02 0.276E+02 -.719E+02 -.452E+02 -.303E+02 0.761E+02 0.164E+01 0.269E+01 -.421E+01 0.214E-04 -.986E-05 0.544E-04
0.857E+01 -.739E+02 -.425E+02 -.744E+01 0.787E+02 0.442E+02 -.113E+01 -.485E+01 -.175E+01 0.258E-04 -.408E-05 0.391E-04
0.444E+02 -.465E+02 0.770E+02 -.503E+02 0.497E+02 -.807E+02 0.603E+01 -.335E+01 0.386E+01 0.960E-04 -.526E-04 0.260E-04
0.261E+02 0.630E+02 -.497E+02 -.269E+02 -.654E+02 0.546E+02 0.729E+00 0.228E+01 -.484E+01 0.468E-04 -.783E-06 0.431E-04
-.368E+02 0.600E+02 0.336E+02 0.415E+02 -.619E+02 -.356E+02 -.466E+01 0.191E+01 0.197E+01 0.664E-04 0.199E-05 0.664E-05
0.491E+02 0.581E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.389E+01 0.170E+01 0.330E+01 0.265E-04 -.732E-05 -.161E-04
0.713E+02 0.142E+02 0.469E+02 -.751E+02 -.136E+02 -.505E+02 0.387E+01 -.562E+00 0.367E+01 0.432E-04 0.274E-05 0.113E-04
0.562E+02 0.404E+02 -.475E+02 -.585E+02 -.422E+02 0.519E+02 0.227E+01 0.177E+01 -.449E+01 0.346E-04 0.177E-04 0.113E-04
0.263E+01 0.677E+02 0.276E+02 0.578E+00 -.716E+02 -.293E+02 -.324E+01 0.393E+01 0.173E+01 0.258E-04 0.259E-04 0.709E-05
0.638E+02 -.602E+02 0.931E+02 -.683E+02 0.642E+02 -.987E+02 0.456E+01 -.400E+01 0.563E+01 0.158E-04 -.131E-04 -.279E-04
0.113E+03 0.251E+00 -.447E+02 -.120E+03 -.210E+01 0.479E+02 0.734E+01 0.186E+01 -.332E+01 0.154E-03 0.310E-04 -.202E-04
-.127E+02 -.344E+02 0.482E+02 0.136E+02 0.352E+02 -.510E+02 -.102E+01 -.846E+00 0.283E+01 0.379E-04 -.704E-04 0.756E-04
0.768E+01 -.625E+02 -.273E+02 -.777E+01 0.650E+02 0.293E+02 0.603E-01 -.246E+01 -.194E+01 0.532E-04 -.118E-03 0.263E-04
-.138E+02 0.407E+02 -.852E+01 0.151E+02 -.426E+02 0.997E+01 -.146E+01 0.206E+01 -.157E+01 -.170E-03 0.455E-04 -.142E-04
-.709E+01 0.231E+02 0.560E+02 0.720E+01 -.238E+02 -.590E+02 -.994E-01 0.764E+00 0.299E+01 -.849E-04 0.181E-04 0.506E-04
0.257E+02 0.598E+02 -.136E+01 -.278E+02 -.620E+02 0.341E-01 0.198E+01 0.206E+01 0.130E+01 0.634E-04 0.120E-03 0.449E-04
-.176E+02 0.437E+02 -.314E+02 0.202E+02 -.452E+02 0.327E+02 -.254E+01 0.146E+01 -.124E+01 -.108E-03 0.124E-03 -.541E-04
0.854E+02 -.186E+02 -.261E+02 -.918E+02 0.206E+02 0.251E+02 0.662E+01 -.215E+01 0.110E+01 0.256E-03 -.686E-04 0.281E-04
-.187E+02 -.435E+02 -.787E+02 0.221E+02 0.478E+02 0.835E+02 -.338E+01 -.426E+01 -.478E+01 -.101E-03 -.136E-03 -.197E-03
-.427E+02 -.375E+02 0.680E+02 0.474E+02 0.396E+02 -.727E+02 -.482E+01 -.204E+01 0.479E+01 0.136E-04 0.163E-04 -.944E-04
-.164E-01 -.549E+02 -.594E+02 0.101E+01 0.582E+02 0.657E+02 -.972E+00 -.325E+01 -.635E+01 -.737E-04 0.104E-04 0.927E-04
-.206E+02 -.102E+02 -.857E+02 0.201E+02 0.103E+02 0.909E+02 0.529E+00 -.947E-01 -.523E+01 -.305E-04 0.942E-05 0.266E-04
-.935E+02 0.163E+02 -.768E+01 0.985E+02 -.181E+02 0.681E+01 -.491E+01 0.183E+01 0.846E+00 -.175E-04 0.198E-05 -.199E-04
-.365E+02 -.627E+02 0.748E+02 0.396E+02 0.697E+02 -.778E+02 -.306E+01 -.691E+01 0.296E+01 -.463E-04 -.672E-04 -.148E-04
0.140E+02 -.463E+01 -.815E+02 -.140E+02 0.370E+01 0.870E+02 -.257E-02 0.937E+00 -.533E+01 -.570E-04 0.160E-04 0.671E-04
0.422E+02 0.254E+02 0.434E+01 -.454E+02 -.291E+02 -.663E+01 0.325E+01 0.372E+01 0.228E+01 -.953E-04 0.266E-05 -.170E-04
0.408E+02 -.647E+02 -.992E+01 -.429E+02 0.693E+02 0.912E+01 0.217E+01 -.473E+01 0.832E+00 -.650E-04 0.262E-04 -.562E-06
0.113E+02 -.818E+02 0.140E+02 -.115E+02 0.867E+02 -.162E+02 0.184E+00 -.491E+01 0.214E+01 -.208E-04 -.827E-04 0.341E-04
0.427E+01 -.354E+02 -.734E+02 -.404E+01 0.359E+02 0.787E+02 -.233E+00 -.559E+00 -.532E+01 -.242E-04 -.346E-04 0.200E-04
0.621E+02 -.146E+02 -.348E+00 -.668E+02 0.122E+02 -.755E+00 0.474E+01 0.233E+01 0.111E+01 0.310E-05 -.254E-04 0.202E-04
-.351E+02 -.893E+02 0.873E+02 0.372E+02 0.960E+02 -.927E+02 -.204E+01 -.641E+01 0.517E+01 -.431E-04 -.153E-03 0.245E-04
-.369E+02 -.893E+02 -.705E+02 0.372E+02 0.948E+02 0.757E+02 -.322E+00 -.583E+01 -.550E+01 -.219E-04 0.140E-05 0.617E-04
-.463E+02 0.150E+02 0.511E+02 0.470E+02 -.151E+02 -.539E+02 -.703E+00 0.158E+00 0.294E+01 0.598E-04 0.857E-04 -.508E-04
-.712E+02 0.258E+02 -.190E+02 0.737E+02 -.267E+02 0.207E+02 -.246E+01 0.856E+00 -.169E+01 0.642E-04 0.189E-04 0.159E-04
0.376E+02 0.436E+02 -.253E+00 -.403E+02 -.449E+02 0.124E+01 0.263E+01 0.135E+01 -.945E+00 -.182E-03 0.177E-04 0.258E-04
0.700E+01 0.134E+01 0.522E+02 -.750E+01 0.274E+00 -.544E+02 0.528E+00 -.172E+01 0.244E+01 -.105E-03 0.119E-03 -.812E-04
0.375E+02 -.239E+01 -.273E+02 -.398E+02 0.440E+01 0.275E+02 0.237E+01 -.199E+01 -.126E+00 -.975E-04 0.430E-04 0.441E-04
0.184E+02 0.568E+02 -.248E+02 -.195E+02 -.596E+02 0.252E+02 0.111E+01 0.286E+01 -.308E+00 -.603E-04 -.205E-05 0.514E-04
-.272E+02 -.648E+02 -.555E+02 0.295E+02 0.783E+02 0.586E+02 -.143E+01 -.908E+01 -.200E+01 -.207E-04 0.113E-04 0.330E-04
-.792E+02 0.625E+02 -.451E+02 0.893E+02 -.702E+02 0.476E+02 -.703E+01 0.551E+01 -.165E+01 -.124E-04 0.233E-04 0.209E-04
-.685E+02 0.128E+02 0.632E+02 0.722E+02 -.117E+02 -.667E+02 -.466E+01 -.129E+01 0.431E+01 0.222E-03 0.934E-04 -.199E-03
-.353E+02 0.831E+02 -.314E+02 0.371E+02 -.881E+02 0.352E+02 -.197E+01 0.529E+01 -.404E+01 0.806E-04 -.202E-03 0.187E-03
-----------------------------------------------------------------------------------------------
0.416E+02 -.563E+02 -.304E+02 0.377E-12 0.711E-13 0.441E-12 -.416E+02 0.562E+02 0.304E+02 -.428E-03 0.180E-03 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23686 10.56400 4.71038 -0.108765 0.032832 -0.051654
7.78785 7.95400 3.98232 0.014762 0.067152 0.013945
3.88234 9.14223 3.22836 0.013772 -0.017413 -0.003173
19.58679 12.76110 7.47989 -0.090044 -0.117614 -0.003205
16.69255 11.59510 7.52023 -0.037707 0.104355 -0.069478
18.07986 15.49559 7.47381 -0.004015 0.035426 0.001053
7.84734 9.81838 4.08261 -0.033293 -0.034914 -0.140127
4.83285 10.73524 3.49638 0.039930 -0.080991 0.020521
10.59271 10.81703 5.22796 -0.169826 -0.373172 -0.133339
13.26096 9.51400 5.21844 -0.009865 -0.041573 0.225053
11.02162 8.45512 7.09814 0.045099 0.337823 -0.230021
18.39769 11.47673 6.76856 0.055851 0.058236 0.003724
19.50956 14.49028 6.80452 -0.058446 -0.022380 -0.071315
19.30124 8.42401 6.71534 -0.017338 -0.179572 -0.380928
17.35302 6.40159 5.66202 -0.347923 0.022377 -0.496412
17.20707 7.31437 8.59369 0.142563 -0.017309 -0.287419
8.22754 10.47214 2.61050 -0.184045 0.063465 -0.091799
9.03901 10.22675 5.14068 0.481494 0.204512 0.179583
5.56528 11.25357 2.08255 -0.013444 0.035303 -0.057737
3.77392 11.95339 3.90554 -0.108545 0.051854 0.050476
18.30884 11.64693 5.12402 -0.044213 -0.117537 0.083305
18.99405 9.97959 7.12488 -0.049974 0.195222 0.081731
19.38576 14.27272 5.14587 -0.070138 -0.236246 0.213146
20.93272 15.31937 7.03872 0.103928 0.400365 0.342230
11.63049 9.54643 5.84940 0.023147 0.035133 -0.023336
10.15221 9.22260 8.36925 -0.375532 0.011718 -0.041171
13.91229 11.11669 5.30516 0.021183 -0.096485 -0.199866
17.93528 7.37777 6.96717 0.162823 0.395544 0.969102
18.29035 7.70833 9.90135 -4.120060 -2.306339 -2.263088
18.37900 5.14974 5.09490 1.279177 -0.348150 -0.724146
5.88645 9.99345 5.58747 0.001962 0.008970 0.011354
6.47209 11.58332 5.06783 0.007480 -0.032366 -0.001131
7.45988 10.88296 2.15072 0.150824 -0.085367 0.084333
7.63123 7.49779 4.96956 -0.012948 -0.027934 0.039888
8.73827 7.57163 3.58192 0.015708 -0.005654 -0.006758
6.98548 7.61778 3.31243 -0.062404 -0.047959 -0.048292
3.08736 9.26877 2.47611 0.022044 -0.003634 0.019305
3.41446 8.78942 4.16204 0.005297 0.009042 -0.025008
4.55390 8.34321 2.87566 -0.031116 0.023824 0.007755
5.00938 11.71637 1.43414 0.028096 -0.026336 0.040726
2.91952 11.70613 4.29356 0.064893 0.010813 -0.027862
11.08907 11.21664 3.87456 -0.048971 -0.008990 0.107907
10.55726 11.98357 6.14647 -0.025030 0.082174 0.056114
13.99497 8.46731 6.02102 -0.089335 0.122807 -0.120575
13.31676 9.15264 3.77080 0.011583 0.010285 -0.006597
10.08295 7.48409 6.48707 -0.090492 -0.115892 -0.030985
12.20546 7.78453 7.67697 0.137722 -0.106585 0.080192
9.19520 9.54697 8.20324 0.265524 -0.085531 0.048400
10.62696 9.83024 9.02898 0.045064 0.068992 0.067214
14.61723 11.40523 4.62322 -0.112382 -0.026301 0.155129
14.06156 11.56827 6.20430 0.019775 0.009020 -0.028311
19.46697 12.79049 8.57654 -0.009707 0.012856 0.002555
20.60673 12.38542 7.29348 0.059123 -0.004588 -0.026915
18.68448 12.48630 4.79186 0.048250 0.106268 -0.037625
16.70392 11.41020 8.60203 0.009185 0.006049 0.092083
16.03555 10.84477 7.05704 -0.000339 -0.026096 -0.003648
16.24557 12.58999 7.34379 0.058387 -0.096532 0.031043
18.05408 16.50431 7.03116 0.005076 -0.022326 0.015818
18.14226 15.60659 8.56827 -0.004998 0.005346 -0.014108
17.11880 15.01113 7.24620 -0.012330 -0.006083 0.004018
19.61884 15.01655 4.57807 0.073623 0.229018 -0.174691
20.94206 16.02507 7.71691 -0.008167 -0.335838 -0.324649
19.64748 8.32204 5.25537 -0.009567 0.012673 0.137465
20.47624 8.01249 7.52932 0.029731 -0.022611 0.071465
16.09686 5.76092 6.14577 -0.022703 0.020649 0.043297
17.10390 7.26086 4.45297 0.030552 -0.103761 0.185748
16.07945 8.28881 8.66861 0.046099 0.022111 0.086468
16.68942 5.92075 8.74860 0.073410 0.057836 0.101454
18.44288 8.61038 10.09329 0.831726 4.415711 1.067326
19.02957 7.14233 10.06655 3.065990 -2.214119 0.801517
19.14405 5.36489 4.40921 -0.935996 -0.188642 0.794561
18.67876 4.37671 5.70137 -0.171193 0.297075 -0.191632
-----------------------------------------------------------------------------------
total drift: 0.034614 -0.066189 0.015371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1322770518 eV
energy without entropy= -383.1702820248 energy(sigma->0) = -383.14494538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.507 0.017 2.196
3 0.671 1.502 0.017 2.191
4 0.671 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.668 0.964 0.337 1.968
8 0.672 0.959 0.318 1.949
9 0.677 0.953 0.258 1.888
10 0.677 0.977 0.235 1.889
11 0.680 0.985 0.235 1.901
12 0.665 0.957 0.333 1.956
13 0.673 0.961 0.319 1.953
14 0.673 0.967 0.277 1.917
15 0.679 0.990 0.247 1.916
16 0.678 0.966 0.222 1.865
17 1.244 2.946 0.010 4.201
18 1.236 2.969 0.005 4.210
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.950 0.010 4.204
22 1.234 2.979 0.005 4.218
23 1.241 2.956 0.010 4.207
24 1.245 2.940 0.010 4.195
25 0.973 2.188 0.006 3.167
26 0.963 2.236 0.014 3.212
27 0.963 2.232 0.014 3.209
28 0.974 2.195 0.006 3.176
29 0.970 2.318 0.018 3.305
30 0.964 2.217 0.013 3.193
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.156 0.006 0.000 0.162
62 0.152 0.006 0.000 0.158
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.186 0.006 0.000 0.192
70 0.182 0.006 0.000 0.188
71 0.153 0.003 0.000 0.157
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.81 3.02 91.97
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 671.022
User time (sec): 597.223
System time (sec): 73.799
Elapsed time (sec): 671.838
Maximum memory used (kb): 1305656.
Average memory used (kb): N/A
Minor page faults: 365744
Major page faults: 0
Voluntary context switches: 13117