iterations/neb0_image04_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:49:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.525- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354800820 0.545404700 0.422461790
0.367414440 0.436411920 0.568900940
0.458937290 0.530374330 0.411836860
0.587197470 0.337327460 0.309414940
0.523332690 0.379005830 0.463162330
0.510322900 0.237600030 0.267966380
0.335737200 0.512311670 0.533483100
0.409901300 0.587831210 0.418176610
0.230485910 0.495917400 0.556124320
0.174849450 0.412972380 0.679468700
0.226447030 0.347226440 0.523584890
0.582525410 0.370619430 0.426476840
0.571203530 0.248254080 0.291552970
0.648730390 0.490619100 0.460132930
0.639679930 0.599465220 0.597580350
0.609300500 0.625387180 0.408148070
0.339053760 0.572566480 0.608750490
0.282863720 0.490258460 0.525496140
0.411633510 0.631970110 0.513464090
0.410275630 0.638776260 0.330424390
0.611215650 0.321676540 0.494470970
0.605003810 0.445847760 0.431386800
0.586485120 0.209542020 0.385775790
0.600896210 0.211359660 0.211573580
0.210861410 0.417239420 0.587573010
0.227681620 0.359490250 0.409942640
0.127311180 0.461252240 0.672357860
0.633190480 0.571719200 0.487136760
0.620465370 0.605904570 0.298663450
0.692529780 0.619395890 0.634161790
0.354387010 0.504978750 0.372413520
0.329842110 0.582505720 0.400428960
0.362802910 0.604788390 0.595657210
0.364074710 0.395405010 0.520431270
0.354744990 0.418351380 0.633404280
0.403118110 0.447402000 0.577158760
0.490796420 0.557770910 0.411265680
0.457493380 0.499606720 0.351034620
0.459747820 0.496377000 0.469363340
0.436880910 0.661334080 0.523588110
0.438705780 0.647277330 0.301745260
0.224763370 0.541646930 0.634071610
0.205028540 0.522583180 0.478394580
0.162000090 0.341271640 0.687653520
0.197911980 0.437373860 0.761343140
0.272383200 0.325587360 0.548493500
0.193303440 0.293832240 0.543963040
0.254103340 0.383635160 0.382123400
0.199206450 0.370349690 0.376047300
0.127161330 0.508891090 0.695993960
0.104673270 0.455331740 0.622523560
0.567752000 0.369068900 0.263480990
0.622514210 0.342438040 0.289813190
0.609505030 0.274581330 0.476955940
0.504390890 0.411821870 0.418295170
0.521960590 0.400858070 0.530514180
0.506422760 0.330186470 0.465544590
0.501036460 0.184468610 0.263324480
0.501032300 0.261712620 0.204592980
0.489894400 0.260425000 0.320742510
0.589249950 0.161215620 0.383483870
0.587701010 0.207225600 0.152870730
0.670765150 0.461955030 0.540719740
0.680432880 0.490316180 0.383387330
0.612191380 0.661476340 0.603986420
0.623353330 0.546454680 0.658976830
0.559508880 0.624729610 0.415698950
0.626307960 0.694283310 0.426010540
0.603998150 0.567783630 0.268369530
0.651998650 0.609695920 0.274227450
0.713863450 0.582040800 0.651664220
0.709489880 0.658361310 0.606678240
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)
0.35480082 0.54540470 0.42246179
0.36741444 0.43641192 0.56890094
0.45893729 0.53037433 0.41183686
0.58719747 0.33732746 0.30941494
0.52333269 0.37900583 0.46316233
0.51032290 0.23760003 0.26796638
0.33573720 0.51231167 0.53348310
0.40990130 0.58783121 0.41817661
0.23048591 0.49591740 0.55612432
0.17484945 0.41297238 0.67946870
0.22644703 0.34722644 0.52358489
0.58252541 0.37061943 0.42647684
0.57120353 0.24825408 0.29155297
0.64873039 0.49061910 0.46013293
0.63967993 0.59946522 0.59758035
0.60930050 0.62538718 0.40814807
0.33905376 0.57256648 0.60875049
0.28286372 0.49025846 0.52549614
0.41163351 0.63197011 0.51346409
0.41027563 0.63877626 0.33042439
0.61121565 0.32167654 0.49447097
0.60500381 0.44584776 0.43138680
0.58648512 0.20954202 0.38577579
0.60089621 0.21135966 0.21157358
0.21086141 0.41723942 0.58757301
0.22768162 0.35949025 0.40994264
0.12731118 0.46125224 0.67235786
0.63319048 0.57171920 0.48713676
0.62046537 0.60590457 0.29866345
0.69252978 0.61939589 0.63416179
0.35438701 0.50497875 0.37241352
0.32984211 0.58250572 0.40042896
0.36280291 0.60478839 0.59565721
0.36407471 0.39540501 0.52043127
0.35474499 0.41835138 0.63340428
0.40311811 0.44740200 0.57715876
0.49079642 0.55777091 0.41126568
0.45749338 0.49960672 0.35103462
0.45974782 0.49637700 0.46936334
0.43688091 0.66133408 0.52358811
0.43870578 0.64727733 0.30174526
0.22476337 0.54164693 0.63407161
0.20502854 0.52258318 0.47839458
0.16200009 0.34127164 0.68765352
0.19791198 0.43737386 0.76134314
0.27238320 0.32558736 0.54849350
0.19330344 0.29383224 0.54396304
0.25410334 0.38363516 0.38212340
0.19920645 0.37034969 0.37604730
0.12716133 0.50889109 0.69599396
0.10467327 0.45533174 0.62252356
0.56775200 0.36906890 0.26348099
0.62251421 0.34243804 0.28981319
0.60950503 0.27458133 0.47695594
0.50439089 0.41182187 0.41829517
0.52196059 0.40085807 0.53051418
0.50642276 0.33018647 0.46554459
0.50103646 0.18446861 0.26332448
0.50103230 0.26171262 0.20459298
0.48989440 0.26042500 0.32074251
0.58924995 0.16121562 0.38348387
0.58770101 0.20722560 0.15287073
0.67076515 0.46195503 0.54071974
0.68043288 0.49031618 0.38338733
0.61219138 0.66147634 0.60398642
0.62335333 0.54645468 0.65897683
0.55950888 0.62472961 0.41569895
0.62630796 0.69428331 0.42601054
0.60399815 0.56778363 0.26836953
0.65199865 0.60969592 0.27422745
0.71386345 0.58204080 0.65166422
0.70948988 0.65836131 0.60667824
position of ions in cartesian coordinates (Angst):
10.64402460 10.90809400 6.33692685
11.02243320 8.72823840 8.53351410
13.76811870 10.60748660 6.17755290
17.61592410 6.74654920 4.64122410
15.69998070 7.58011660 6.94743495
15.30968700 4.75200060 4.01949570
10.07211600 10.24623340 8.00224650
12.29703900 11.75662420 6.27264915
6.91457730 9.91834800 8.34186480
5.24548350 8.25944760 10.19203050
6.79341090 6.94452880 7.85377335
17.47576230 7.41238860 6.39715260
17.13610590 4.96508160 4.37329455
19.46191170 9.81238200 6.90199395
19.19039790 11.98930440 8.96370525
18.27901500 12.50774360 6.12222105
10.17161280 11.45132960 9.13125735
8.48591160 9.80516920 7.88244210
12.34900530 12.63940220 7.70196135
12.30826890 12.77552520 4.95636585
18.33646950 6.43353080 7.41706455
18.15011430 8.91695520 6.47080200
17.59455360 4.19084040 5.78663685
18.02688630 4.22719320 3.17360370
6.32584230 8.34478840 8.81359515
6.83044860 7.18980500 6.14913960
3.81933540 9.22504480 10.08536790
18.99571440 11.43438400 7.30705140
18.61396110 12.11809140 4.47995175
20.77589340 12.38791780 9.51242685
10.63161030 10.09957500 5.58620280
9.89526330 11.65011440 6.00643440
10.88408730 12.09576780 8.93485815
10.92224130 7.90810020 7.80646905
10.64234970 8.36702760 9.50106420
12.09354330 8.94804000 8.65738140
14.72389260 11.15541820 6.16898520
13.72480140 9.99213440 5.26551930
13.79243460 9.92754000 7.04045010
13.10642730 13.22668160 7.85382165
13.16117340 12.94554660 4.52617890
6.74290110 10.83293860 9.51107415
6.15085620 10.45166360 7.17591870
4.86000270 6.82543280 10.31480280
5.93735940 8.74747720 11.42014710
8.17149600 6.51174720 8.22740250
5.79910320 5.87664480 8.15944560
7.62310020 7.67270320 5.73185100
5.97619350 7.40699380 5.64070950
3.81483990 10.17782180 10.43990940
3.14019810 9.10663480 9.33785340
17.03256000 7.38137800 3.95221485
18.67542630 6.84876080 4.34719785
18.28515090 5.49162660 7.15433910
15.13172670 8.23643740 6.27442755
15.65881770 8.01716140 7.95771270
15.19268280 6.60372940 6.98316885
15.03109380 3.68937220 3.94986720
15.03096900 5.23425240 3.06889470
14.69683200 5.20850000 4.81113765
17.67749850 3.22431240 5.75225805
17.63103030 4.14451200 2.29306095
20.12295450 9.23910060 8.11079610
20.41298640 9.80632360 5.75080995
18.36574140 13.22952680 9.05979630
18.70059990 10.92909360 9.88465245
16.78526640 12.49459220 6.23548425
18.78923880 13.88566620 6.39015810
18.11994450 11.35567260 4.02554295
19.55995950 12.19391840 4.11341175
21.41590350 11.64081600 9.77496330
21.28469640 13.16722620 9.10017360
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618953E+04 (-0.4228078E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20371.40105522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76089280
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01853104
eigenvalues EBANDS = -932.64979752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.95305672 eV
energy without entropy = 1618.97158777 energy(sigma->0) = 1618.95923374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320911E+04 (-0.1242012E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20371.40105522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76089280
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04690551
eigenvalues EBANDS = -2253.62649499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.04179581 eV
energy without entropy = 297.99489030 energy(sigma->0) = 298.02616064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521461E+03 (-0.6485513E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20371.40105522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76089280
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01965345
eigenvalues EBANDS = -2905.74536948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10433075 eV
energy without entropy = -354.12398420 energy(sigma->0) = -354.11088190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915961E+02 (-0.7881844E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20371.40105522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76089280
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03013898
eigenvalues EBANDS = -2984.91546436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26394009 eV
energy without entropy = -433.29407907 energy(sigma->0) = -433.27398642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1843973E+01 (-0.1841737E+01)
number of electron 184.0000005 magnetization
augmentation part 8.2937445 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20371.40105522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76089280
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032439
eigenvalues EBANDS = -2986.75962266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10791299 eV
energy without entropy = -435.13823738 energy(sigma->0) = -435.11802112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604246E+02 (-0.1504980E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3964346 magnetization
Broyden mixing:
rms(total) = 0.20844E+01 rms(broyden)= 0.20836E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20798.16478051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11355905
PAW double counting = 10128.74723176 -9983.26233887
entropy T*S EENTRO = 0.04286781
eigenvalues EBANDS = -2534.19529381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06545345 eV
energy without entropy = -389.10832126 energy(sigma->0) = -389.07974272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496920E+01 (-0.1251068E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1008040 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -20938.12253532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31769806
PAW double counting = 15037.68016763 -14892.91468970
entropy T*S EENTRO = 0.04430191
eigenvalues EBANDS = -2398.22677750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56853382 eV
energy without entropy = -385.61283573 energy(sigma->0) = -385.58330112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1434033E+01 (-0.2496521E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1987687 magnetization
Broyden mixing:
rms(total) = 0.43130E+00 rms(broyden)= 0.43123E+00
rms(prec ) = 0.44993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2606 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21008.46620581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29123385
PAW double counting = 17260.98291783 -17116.42733076
entropy T*S EENTRO = 0.02893290
eigenvalues EBANDS = -2330.19734947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13450035 eV
energy without entropy = -384.16343325 energy(sigma->0) = -384.14414465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5488898E+00 (-0.9484509E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1688937 magnetization
Broyden mixing:
rms(total) = 0.11051E+00 rms(broyden)= 0.11035E+00
rms(prec ) = 0.13020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
2.3005 1.1291 0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21088.82401943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45862851
PAW double counting = 18927.48890778 -18783.23675913
entropy T*S EENTRO = 0.02126435
eigenvalues EBANDS = -2253.14693378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58561058 eV
energy without entropy = -383.60687494 energy(sigma->0) = -383.59269870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7219184E-01 (-0.1763446E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1588128 magnetization
Broyden mixing:
rms(total) = 0.82586E-01 rms(broyden)= 0.82405E-01
rms(prec ) = 0.98322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
2.2506 1.3600 1.0248 1.0248 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21107.32306292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00811484
PAW double counting = 19017.31197807 -18873.02701066
entropy T*S EENTRO = 0.04300927
eigenvalues EBANDS = -2235.17974846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51341874 eV
energy without entropy = -383.55642801 energy(sigma->0) = -383.52775516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2139642E-01 (-0.6906492E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1551276 magnetization
Broyden mixing:
rms(total) = 0.67138E-01 rms(broyden)= 0.66959E-01
rms(prec ) = 0.83309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.9936 1.9936 1.1459 1.1459 0.9100 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21119.12999201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23627363
PAW double counting = 19006.17778304 -18861.84340493
entropy T*S EENTRO = 0.04335156
eigenvalues EBANDS = -2223.62933472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49202232 eV
energy without entropy = -383.53537388 energy(sigma->0) = -383.50647284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1251878E-01 (-0.2411631E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1558468 magnetization
Broyden mixing:
rms(total) = 0.47720E-01 rms(broyden)= 0.47537E-01
rms(prec ) = 0.59343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.1940 2.1940 1.1948 1.1948 1.0261 0.7112 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21135.44274713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53226894
PAW double counting = 18989.99124186 -18845.59366699
entropy T*S EENTRO = 0.03789668
eigenvalues EBANDS = -2207.65779802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47950355 eV
energy without entropy = -383.51740023 energy(sigma->0) = -383.49213577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7667796E-02 (-0.1975920E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1540202 magnetization
Broyden mixing:
rms(total) = 0.43725E-01 rms(broyden)= 0.43681E-01
rms(prec ) = 0.52943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.5687 2.5687 1.0781 1.0781 0.9394 0.9394 0.6387 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21148.02262521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77934724
PAW double counting = 18995.19759719 -18850.77496876
entropy T*S EENTRO = 0.03856824
eigenvalues EBANDS = -2195.34305556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47183575 eV
energy without entropy = -383.51040399 energy(sigma->0) = -383.48469183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1230776E-03 (-0.5256821E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1514859 magnetization
Broyden mixing:
rms(total) = 0.47430E-01 rms(broyden)= 0.47280E-01
rms(prec ) = 0.54543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.7943 2.7640 1.0873 1.0873 1.0859 1.0859 0.9322 0.4174 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21158.93771120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94051271
PAW double counting = 18969.11017185 -18824.66178624
entropy T*S EENTRO = 0.03761432
eigenvalues EBANDS = -2184.61381523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47171267 eV
energy without entropy = -383.50932700 energy(sigma->0) = -383.48425078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7643880E-03 (-0.2987893E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1491106 magnetization
Broyden mixing:
rms(total) = 0.27169E-01 rms(broyden)= 0.27080E-01
rms(prec ) = 0.33389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.9975 2.5831 1.0359 1.0359 1.1266 1.1266 0.9192 0.9192 0.3841 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21167.73408181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05769146
PAW double counting = 18952.43468735 -18807.97267574
entropy T*S EENTRO = 0.04128281
eigenvalues EBANDS = -2175.95268224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47247706 eV
energy without entropy = -383.51375987 energy(sigma->0) = -383.48623800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3787615E-02 (-0.3624339E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1498571 magnetization
Broyden mixing:
rms(total) = 0.20614E-01 rms(broyden)= 0.20611E-01
rms(prec ) = 0.26406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.1128 2.5279 1.1112 1.1112 1.1034 1.1034 0.9826 0.9140 0.9140 0.3798
0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21170.76198216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08607062
PAW double counting = 18951.12824069 -18806.66568002
entropy T*S EENTRO = 0.04121215
eigenvalues EBANDS = -2172.95742708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47626468 eV
energy without entropy = -383.51747682 energy(sigma->0) = -383.49000206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5457438E-02 (-0.2641621E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1499856 magnetization
Broyden mixing:
rms(total) = 0.11241E-01 rms(broyden)= 0.11139E-01
rms(prec ) = 0.15738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
3.4393 2.5394 1.3655 1.3655 1.0675 1.0675 1.0968 1.0968 0.8644 0.7962
0.3806 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21173.86589058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11011613
PAW double counting = 18953.18896219 -18808.72442908
entropy T*S EENTRO = 0.03995257
eigenvalues EBANDS = -2169.88373445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48172211 eV
energy without entropy = -383.52167468 energy(sigma->0) = -383.49503964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1020838E-01 (-0.1828185E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1492175 magnetization
Broyden mixing:
rms(total) = 0.84179E-02 rms(broyden)= 0.83968E-02
rms(prec ) = 0.11495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
4.2271 2.5018 1.5856 1.5856 1.1098 1.1098 1.0885 1.0885 0.9974 0.8383
0.8383 0.3805 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21179.65315796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15116634
PAW double counting = 18945.00944287 -18800.54018202
entropy T*S EENTRO = 0.03990882
eigenvalues EBANDS = -2164.15240966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49193050 eV
energy without entropy = -383.53183932 energy(sigma->0) = -383.50523344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1039045E-01 (-0.1671058E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1486682 magnetization
Broyden mixing:
rms(total) = 0.16109E-01 rms(broyden)= 0.16077E-01
rms(prec ) = 0.18568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
4.6245 2.4719 2.1952 1.2714 1.2714 1.0048 1.0048 1.1927 1.0250 1.0250
0.7722 0.7722 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21185.10129954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18656531
PAW double counting = 18940.36661761 -18795.89679738
entropy T*S EENTRO = 0.03925065
eigenvalues EBANDS = -2158.74995873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50232095 eV
energy without entropy = -383.54157160 energy(sigma->0) = -383.51540450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4195461E-02 (-0.6794750E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1490735 magnetization
Broyden mixing:
rms(total) = 0.61679E-02 rms(broyden)= 0.60978E-02
rms(prec ) = 0.72208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
5.1253 2.4169 2.4169 1.3434 1.3434 1.0960 1.0960 1.1318 1.1318 0.9931
0.8661 0.8661 0.6763 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21186.74384851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19111862
PAW double counting = 18937.55637334 -18793.08678041
entropy T*S EENTRO = 0.03980983
eigenvalues EBANDS = -2157.11649040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50651641 eV
energy without entropy = -383.54632624 energy(sigma->0) = -383.51978635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5762144E-02 (-0.5683026E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1488570 magnetization
Broyden mixing:
rms(total) = 0.35984E-02 rms(broyden)= 0.35622E-02
rms(prec ) = 0.45188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
6.2189 2.7415 2.4526 1.3145 1.3145 1.3977 1.3977 1.1514 1.0035 1.0035
0.9147 0.9147 0.7397 0.7397 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21188.23746261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19334088
PAW double counting = 18939.13066705 -18794.66077262
entropy T*S EENTRO = 0.03993661
eigenvalues EBANDS = -2155.63128898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51227856 eV
energy without entropy = -383.55221516 energy(sigma->0) = -383.52559076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4604115E-02 (-0.2635298E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1488959 magnetization
Broyden mixing:
rms(total) = 0.23309E-02 rms(broyden)= 0.23233E-02
rms(prec ) = 0.28523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
6.8095 3.0716 2.3885 1.6023 1.6023 1.2656 1.2656 1.2767 0.9589 0.9589
1.0446 1.0446 0.9000 0.7427 0.7427 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.26640246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18895697
PAW double counting = 18940.82838616 -18796.35754383
entropy T*S EENTRO = 0.03977415
eigenvalues EBANDS = -2154.60335478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51688267 eV
energy without entropy = -383.55665682 energy(sigma->0) = -383.53014072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3107255E-02 (-0.1809711E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1488823 magnetization
Broyden mixing:
rms(total) = 0.11986E-02 rms(broyden)= 0.11948E-02
rms(prec ) = 0.15429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
7.3927 3.5820 2.2839 2.0307 1.3241 1.3241 1.3388 1.3388 1.0662 1.0662
1.0419 1.0419 0.8947 0.8947 0.7532 0.7532 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.62584494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18318540
PAW double counting = 18942.36973197 -18797.89881274
entropy T*S EENTRO = 0.03980497
eigenvalues EBANDS = -2154.24135570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51998993 eV
energy without entropy = -383.55979490 energy(sigma->0) = -383.53325825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1872318E-02 (-0.9736094E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487677 magnetization
Broyden mixing:
rms(total) = 0.28718E-02 rms(broyden)= 0.28660E-02
rms(prec ) = 0.32632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
7.7074 3.9354 2.2524 2.2524 1.2607 1.2607 1.3473 1.3473 1.3714 1.3714
0.9187 0.9187 0.9908 0.9908 0.7950 0.7950 0.7861 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.79944282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18001066
PAW double counting = 18943.60759882 -18799.13672557
entropy T*S EENTRO = 0.03998359
eigenvalues EBANDS = -2154.06658803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52186224 eV
energy without entropy = -383.56184584 energy(sigma->0) = -383.53519011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9667950E-03 (-0.5270893E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1486910 magnetization
Broyden mixing:
rms(total) = 0.20328E-02 rms(broyden)= 0.20053E-02
rms(prec ) = 0.23123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
8.1779 4.4108 2.5167 2.5167 1.4646 1.4646 1.2857 1.2857 1.2812 1.2812
0.9913 0.9913 0.8390 0.8390 0.9698 0.8338 0.8338 0.7719 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.82228322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17739499
PAW double counting = 18944.36031896 -18799.88920410
entropy T*S EENTRO = 0.03971235
eigenvalues EBANDS = -2154.04206914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52282904 eV
energy without entropy = -383.56254139 energy(sigma->0) = -383.53606649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4015746E-03 (-0.3411114E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487778 magnetization
Broyden mixing:
rms(total) = 0.93740E-03 rms(broyden)= 0.93611E-03
rms(prec ) = 0.10325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
8.2260 4.4474 2.5182 2.5182 1.4623 1.4623 1.2946 1.2946 1.2196 1.2196
1.0358 1.0358 1.0366 0.8308 0.8308 0.8078 0.8078 0.3808 0.3808 0.6891
0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.83339840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17641664
PAW double counting = 18944.13987959 -18799.66851384
entropy T*S EENTRO = 0.03980145
eigenvalues EBANDS = -2154.03071718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52323061 eV
energy without entropy = -383.56303207 energy(sigma->0) = -383.53649776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6174294E-04 (-0.2422773E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487810 magnetization
Broyden mixing:
rms(total) = 0.55309E-03 rms(broyden)= 0.55099E-03
rms(prec ) = 0.60860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
8.4952 5.0511 2.6662 2.6662 1.6455 1.6455 1.4058 1.4058 1.1709 1.1709
1.1867 0.9603 0.9603 1.0284 1.0284 0.3808 0.3808 0.8336 0.8336 0.8059
0.7685 0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84025643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17656840
PAW double counting = 18943.88760842 -18799.41633801
entropy T*S EENTRO = 0.03982727
eigenvalues EBANDS = -2154.02400312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52329236 eV
energy without entropy = -383.56311963 energy(sigma->0) = -383.53656811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2204237E-03 (-0.1399755E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487032 magnetization
Broyden mixing:
rms(total) = 0.38478E-03 rms(broyden)= 0.38427E-03
rms(prec ) = 0.44164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
8.5691 5.2734 2.7728 2.6162 1.6966 1.6966 1.3975 1.3975 1.1712 1.1712
1.1463 1.1463 0.9574 0.9574 1.0463 0.3808 0.3808 0.7794 0.7794 0.8675
0.8675 0.7366 0.7366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84857035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17670763
PAW double counting = 18943.35328835 -18798.88221339
entropy T*S EENTRO = 0.03981546
eigenvalues EBANDS = -2154.01584161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52351278 eV
energy without entropy = -383.56332824 energy(sigma->0) = -383.53678460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4906441E-04 (-0.2685768E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487063 magnetization
Broyden mixing:
rms(total) = 0.29411E-03 rms(broyden)= 0.29378E-03
rms(prec ) = 0.32710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
8.6391 5.5051 2.9574 2.5459 1.7709 1.7709 1.3372 1.3372 1.0404 1.0404
1.3521 1.2131 1.2131 1.0103 1.0103 0.3808 0.3808 0.8047 0.8047 0.9275
0.9275 0.8525 0.7555 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84995190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17666466
PAW double counting = 18943.31240575 -18798.84130324
entropy T*S EENTRO = 0.03982674
eigenvalues EBANDS = -2154.01450498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52356184 eV
energy without entropy = -383.56338858 energy(sigma->0) = -383.53683742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5165948E-04 (-0.1608945E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487141 magnetization
Broyden mixing:
rms(total) = 0.17010E-03 rms(broyden)= 0.16892E-03
rms(prec ) = 0.19302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.7798 5.6923 3.2740 2.3697 2.3697 1.3597 1.3597 1.5192 1.5192 1.1352
1.1352 1.2396 1.2396 0.9934 0.9934 0.3808 0.3808 1.0623 0.7980 0.7980
0.9161 0.9161 0.8481 0.7553 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84961350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17670143
PAW double counting = 18943.26391399 -18798.79282372
entropy T*S EENTRO = 0.03983904
eigenvalues EBANDS = -2154.01493186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52361350 eV
energy without entropy = -383.56345254 energy(sigma->0) = -383.53689318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3292819E-04 (-0.2038444E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1487344 magnetization
Broyden mixing:
rms(total) = 0.15604E-03 rms(broyden)= 0.15573E-03
rms(prec ) = 0.16813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
8.8086 5.7839 3.3072 2.4224 2.4224 1.6467 1.6467 1.3401 1.3401 1.1036
1.1036 1.3141 1.3141 0.3808 0.3808 1.0358 1.0358 1.0665 0.9235 0.9235
0.8242 0.8242 0.8175 0.8175 0.7473 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84990943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17668379
PAW double counting = 18943.27144595 -18798.80033480
entropy T*S EENTRO = 0.03982960
eigenvalues EBANDS = -2154.01466267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52364643 eV
energy without entropy = -383.56347603 energy(sigma->0) = -383.53692296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1541275E-04 (-0.5156099E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1487380 magnetization
Broyden mixing:
rms(total) = 0.10579E-03 rms(broyden)= 0.10572E-03
rms(prec ) = 0.11434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
8.9214 6.2117 4.0353 2.6127 2.6127 2.0384 1.3309 1.3309 1.1461 1.1461
1.4918 1.4918 0.3808 0.3808 0.9822 0.9822 1.2093 1.2093 0.8045 0.8045
0.9717 0.9717 1.0050 0.8275 0.8275 0.7575 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84958872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17669166
PAW double counting = 18943.31278238 -18798.84168235
entropy T*S EENTRO = 0.03983228
eigenvalues EBANDS = -2154.01499821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52366184 eV
energy without entropy = -383.56349413 energy(sigma->0) = -383.53693927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1230075E-04 (-0.6986103E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1487345 magnetization
Broyden mixing:
rms(total) = 0.63223E-04 rms(broyden)= 0.63132E-04
rms(prec ) = 0.68318E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
8.9188 6.2992 4.1165 2.5635 2.5635 1.9641 1.3399 1.3399 1.5518 1.5518
1.1338 1.1338 1.2762 1.2762 1.0105 1.0105 0.3808 0.3808 0.9355 0.9355
0.9249 0.8425 0.7531 0.7531 0.8013 0.8013 0.7838 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84813637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17666802
PAW double counting = 18943.27746795 -18798.80636541
entropy T*S EENTRO = 0.03982993
eigenvalues EBANDS = -2154.01643939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52367415 eV
energy without entropy = -383.56350408 energy(sigma->0) = -383.53695079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2157643E-05 (-0.1623873E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1487345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.41159552
-Hartree energ DENC = -21189.84754921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17666582
PAW double counting = 18943.26282907 -18798.79172356
entropy T*S EENTRO = 0.03982967
eigenvalues EBANDS = -2154.01702921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52367630 eV
energy without entropy = -383.56350597 energy(sigma->0) = -383.53695286
--------------------------------------------------------------------------------------------------------
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 -57.6033 2 -57.5228 3 -57.9023 4 -57.7081 5 -57.6119
6 -58.0382 7 -93.1690 8 -93.4622 9 -93.2891 10 -93.0045
11 -92.9571 12 -93.2431 13 -93.6051 14 -93.2885 15 -93.0297
16 -93.1693 17 -79.4718 18 -79.9114 19 -80.4011 20 -80.1550
21 -79.5690 22 -79.9283 23 -80.5208 24 -80.2933 25 -72.1705
26 -72.3486 27 -72.4938 28 -72.1477 29 -72.6413 30 -72.3922
31 -41.7090 32 -41.6308 33 -43.5235 34 -41.3364 35 -41.2826
36 -41.3684 37 -41.7104 38 -41.7532 39 -41.6890 40 -44.7496
41 -44.5714 42 -40.0458 43 -39.9467 44 -40.0078 45 -40.0007
46 -39.9111 47 -39.9891 48 -43.0560 49 -43.0746 50 -43.1881
51 -43.2042 52 -41.8380 53 -41.7413 54 -43.6494 55 -41.4646
56 -41.3991 57 -41.4683 58 -41.8213 59 -41.8748 60 -41.8092
61 -44.8312 62 -44.7315 63 -40.0692 64 -40.0068 65 -40.1047
66 -40.0817 67 -40.1315 68 -40.1465 69 -43.3603 70 -43.3256
71 -43.1076 72 -43.1244
E-fermi : -5.3431 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0793 2.00000
2 -24.9129 2.00000
3 -24.5142 2.00000
4 -24.4075 2.00000
5 -24.2698 2.00000
6 -24.2019 2.00000
7 -23.7443 2.00000
8 -23.6774 2.00000
9 -20.8321 2.00000
10 -20.6790 2.00000
11 -20.5455 2.00000
12 -20.4929 2.00000
13 -19.7946 2.00000
14 -19.7304 2.00000
15 -17.3384 2.00000
16 -17.2302 2.00000
17 -16.8497 2.00000
18 -16.7344 2.00000
19 -16.4396 2.00000
20 -16.3442 2.00000
21 -13.7495 2.00000
22 -13.7290 2.00000
23 -13.4691 2.00000
24 -13.3250 2.00000
25 -13.0197 2.00000
26 -12.9679 2.00000
27 -12.5518 2.00000
28 -12.4149 2.00000
29 -12.4050 2.00000
30 -12.3299 2.00000
31 -11.8313 2.00000
32 -11.7553 2.00000
33 -11.7371 2.00000
34 -11.6031 2.00000
35 -11.5222 2.00000
36 -11.4648 2.00000
37 -10.7271 2.00000
38 -10.6327 2.00000
39 -10.3273 2.00000
40 -10.2404 2.00000
41 -10.0528 2.00000
42 -9.9886 2.00000
43 -9.8891 2.00000
44 -9.8169 2.00000
45 -9.8058 2.00000
46 -9.7880 2.00000
47 -9.7168 2.00000
48 -9.6407 2.00000
49 -9.5461 2.00000
50 -9.5031 2.00000
51 -9.3804 2.00000
52 -9.3405 2.00000
53 -9.2657 2.00000
54 -9.1794 2.00000
55 -9.1667 2.00000
56 -9.1070 2.00000
57 -8.8486 2.00000
58 -8.8066 2.00000
59 -8.7568 2.00000
60 -8.7002 2.00000
61 -8.6402 2.00000
62 -8.4823 2.00000
63 -8.3242 2.00000
64 -8.2540 2.00000
65 -8.2263 2.00000
66 -8.1442 2.00000
67 -8.0350 2.00000
68 -8.0158 2.00000
69 -7.8623 2.00000
70 -7.7874 2.00000
71 -7.7377 2.00000
72 -7.5602 2.00000
73 -7.4885 2.00000
74 -7.4089 2.00000
75 -7.3332 2.00000
76 -7.2521 2.00000
77 -7.2044 2.00000
78 -7.1379 2.00000
79 -7.0755 2.00000
80 -7.0175 2.00000
81 -6.8805 2.00000
82 -6.8444 2.00000
83 -6.7260 2.00000
84 -6.6594 2.00000
85 -6.2647 2.00000
86 -6.2578 2.00000
87 -6.0456 2.00001
88 -6.0270 2.00001
89 -5.8151 2.00423
90 -5.5705 2.06824
91 -5.5267 2.02881
92 -5.4773 1.89869
93 -0.9422 -0.00000
94 -0.7243 -0.00000
95 -0.5517 -0.00000
96 -0.4669 -0.00000
97 -0.2915 -0.00000
98 -0.2790 -0.00000
99 -0.1159 -0.00000
100 -0.0430 -0.00000
101 0.0364 0.00000
102 0.1921 0.00000
103 0.2152 0.00000
104 0.2414 0.00000
105 0.2902 0.00000
106 0.3492 0.00000
107 0.4080 0.00000
108 0.4264 0.00000
109 0.4741 0.00000
110 0.4867 0.00000
111 0.5288 0.00000
112 0.5780 0.00000
113 0.6094 0.00000
114 0.6618 0.00000
115 0.7091 0.00000
116 0.7133 0.00000
117 0.7439 0.00000
118 0.7725 0.00000
119 0.8187 0.00000
120 0.8360 0.00000
121 0.8505 0.00000
122 0.8821 0.00000
123 0.9152 0.00000
124 0.9256 0.00000
125 0.9960 0.00000
126 1.0153 0.00000
127 1.0606 0.00000
128 1.0688 0.00000
129 1.0908 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3057.93661 5548.67409 6246.78851 1030.40326 1063.98111 -902.10520
Hartree 5134.81609 7573.57026 8481.45772 802.76342 900.24197 -860.29132
E(xc) -724.08878 -723.61395 -724.11842 0.69943 0.40858 0.00847
Local -10173.61706-15084.66528-16732.70592 -1790.60319 -1951.05711 1774.90262
n-local -63.48185 -63.58235 -66.39511 0.32055 0.45367 1.14913
augment 10.06444 9.30555 11.91306 -2.14170 -0.59425 -0.50148
Kinetic 2734.43892 2716.83404 2758.90904 -41.70038 -13.33030 -13.01722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1688734 -10.7148949 -11.3883730 -0.2586099 0.1036775 0.1449967
in kB -1.9882795 -1.9074624 -2.0273548 -0.0460377 0.0184566 0.0258123
external PRESSURE = -1.9743656 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.162E+02 -.113E+03 -.135E+01 0.202E+00 -.339E+01 -.477E-04 -.404E-04 0.378E-04
-.254E+02 0.126E+03 -.783E+02 0.237E+02 -.123E+03 0.775E+02 0.174E+01 -.247E+01 0.785E+00 -.108E-03 -.206E-04 0.529E-04
-.440E+02 0.817E+01 0.437E+02 0.418E+02 -.635E+01 -.433E+02 0.225E+01 -.181E+01 -.407E+00 -.128E-03 0.234E-04 -.827E-05
-.652E+02 -.793E+01 0.123E+03 0.641E+02 0.644E+01 -.120E+03 0.113E+01 0.148E+01 -.325E+01 -.880E-04 -.354E-04 -.239E-04
0.825E+02 0.448E+02 -.658E+02 -.795E+02 -.450E+02 0.649E+02 -.301E+01 0.118E+00 0.855E+00 -.152E-03 -.492E-04 0.591E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.293E+01 -.224E+00 -.834E+00 -.213E-04 0.335E-04 0.516E-04
0.121E+02 0.210E+02 -.244E+01 -.852E+01 -.212E+02 0.241E+01 -.361E+01 0.181E+00 0.322E-01 -.205E-03 -.980E-04 0.396E-04
0.683E+01 -.264E+02 0.582E+02 -.619E+01 0.230E+02 -.591E+02 -.637E+00 0.341E+01 0.858E+00 -.480E-04 -.588E-04 0.765E-05
0.175E+03 -.127E+03 -.124E+02 -.177E+03 0.129E+03 0.130E+02 0.236E+01 -.203E+01 -.621E+00 -.427E-04 -.235E-03 0.472E-04
0.917E+02 0.758E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.403E+00 0.886E+00 -.221E+01 -.200E-04 0.149E-03 -.188E-03
0.629E+02 0.183E+03 -.163E+02 -.624E+02 -.186E+03 0.156E+02 -.561E+00 0.235E+01 0.690E+00 -.673E-04 0.187E-03 0.784E-04
-.442E+00 0.370E+02 0.703E+01 -.190E+01 -.395E+02 -.724E+01 0.233E+01 0.242E+01 0.224E+00 -.557E-04 0.429E-04 0.563E-04
0.131E+02 0.521E+02 0.767E+02 -.156E+02 -.501E+02 -.777E+02 0.248E+01 -.199E+01 0.968E+00 -.110E-03 0.623E-04 0.115E-03
-.231E+03 0.125E+02 -.191E+02 0.234E+03 -.126E+02 0.199E+02 -.333E+01 0.580E-01 -.867E+00 -.159E-03 -.308E-03 -.189E-03
-.155E+02 -.748E+02 -.133E+03 0.146E+02 0.753E+02 0.135E+03 0.978E+00 -.447E+00 -.231E+01 -.625E-03 -.121E-03 -.125E-03
-.109E+02 -.177E+03 0.179E+02 0.101E+02 0.178E+03 -.188E+02 0.738E+00 -.153E+01 0.975E+00 -.197E-03 0.929E-04 -.194E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.155E+01 -.286E+02 -.949E-04 -.159E-03 0.415E-04
0.145E+03 -.337E+01 0.478E+02 -.145E+03 -.666E+01 -.588E+02 -.987E+00 0.100E+02 0.110E+02 -.254E-03 -.255E-03 0.120E-03
-.104E+02 -.252E+03 -.162E+03 -.188E+02 0.244E+03 0.179E+03 0.292E+02 0.792E+01 -.173E+02 -.828E-04 -.767E-04 -.129E-04
0.808E+02 -.234E+03 0.241E+03 -.116E+03 0.246E+03 -.248E+03 0.355E+02 -.119E+02 0.716E+01 -.670E-04 -.163E-03 0.761E-04
-.223E+03 0.143E+03 -.255E+03 0.241E+03 -.126E+03 0.284E+03 -.181E+02 -.173E+02 -.291E+02 -.807E-04 -.143E-03 0.212E-03
-.930E+02 -.567E+02 0.223E+02 0.806E+02 0.678E+02 -.287E+02 0.124E+02 -.111E+02 0.638E+01 -.224E-03 -.146E-03 -.956E-04
-.954E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.470E+01 -.246E+02 -.251E+02 -.133E-03 -.251E-04 0.106E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.103E+02 -.142E+02 -.237E-03 0.831E-04 0.126E-04
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.549E+02 -.257E+00 0.159E+01 -.633E+00 -.172E-03 -.157E-04 -.843E-04
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.241E+01 0.154E+02 -.253E+01 -.470E-04 0.631E-04 0.240E-03
0.208E+03 -.306E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.266E+00 0.965E+01 -.938E+01 0.239E-03 -.856E-04 -.126E-03
-.111E+03 -.962E+02 -.414E+02 0.111E+03 0.970E+02 0.415E+02 -.624E+00 -.806E+00 -.979E-01 -.324E-03 -.114E-03 -.292E-03
-.836E+02 -.128E+03 0.178E+03 0.760E+02 0.141E+03 -.177E+03 0.765E+01 -.131E+02 -.492E+00 -.156E-03 0.485E-04 -.179E-03
-.173E+03 -.929E+02 -.125E+03 0.163E+03 0.968E+02 0.137E+03 0.102E+02 -.397E+01 -.111E+02 0.550E-05 -.107E-03 -.267E-03
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.112E+00 0.384E+01 0.360E+01 -.142E-04 -.153E-04 -.333E-05
0.655E+02 -.537E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 -.130E-04 -.129E-04 0.853E-05
-.388E+02 -.850E+02 -.287E+02 0.446E+02 0.904E+02 0.273E+02 -.578E+01 -.539E+01 0.144E+01 -.743E-05 -.139E-04 0.530E-05
0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.302E+02 0.484E+00 0.404E+01 0.350E+01 -.315E-04 -.501E-05 0.125E-04
0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 -.310E-04 -.984E-05 0.236E-04
-.529E+02 0.152E+02 -.309E+02 0.581E+02 -.142E+02 0.315E+02 -.522E+01 -.102E+01 -.652E+00 -.175E-04 -.498E-05 0.205E-04
-.507E+02 -.346E+02 0.775E+01 0.554E+02 0.373E+02 -.777E+01 -.470E+01 -.260E+01 0.193E-01 -.538E-04 -.685E-05 -.644E-05
0.113E+01 0.326E+02 0.653E+02 -.132E+01 -.356E+02 -.697E+02 0.182E+00 0.301E+01 0.443E+01 -.297E-04 0.105E-04 0.594E-07
-.797E+01 0.335E+02 -.424E+02 0.813E+01 -.368E+02 0.467E+02 -.172E+00 0.337E+01 -.425E+01 -.328E-04 0.957E-05 -.240E-05
-.727E+02 -.916E+02 -.358E+02 0.790E+02 0.967E+02 0.373E+02 -.637E+01 -.509E+01 -.149E+01 -.254E-05 -.727E-06 0.566E-05
-.727E+02 -.478E+02 0.713E+02 0.798E+02 0.494E+02 -.751E+02 -.714E+01 -.160E+01 0.385E+01 0.269E-06 -.261E-04 0.416E-05
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.490E+02 0.403E+02 0.308E+00 -.192E+01 -.241E+01 -.195E-04 -.633E-04 -.852E-05
0.520E+02 -.357E+02 0.375E+02 -.535E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.658E-05 -.622E-04 0.394E-04
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.420E-04 0.809E-04 -.450E-04
0.232E+01 -.338E+01 -.554E+02 -.875E+00 0.438E+01 0.580E+02 -.144E+01 -.992E+00 -.255E+01 -.525E-05 -.470E-05 -.710E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.779E+00 -.554E-04 0.432E-04 0.441E-06
0.396E+02 0.564E+02 -.510E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.630E+00 0.331E-04 0.858E-04 -.446E-08
-.349E+02 -.111E+02 0.611E+02 0.405E+02 0.144E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 -.138E-04 0.129E-04 0.412E-04
0.835E+02 0.953E+00 0.623E+02 -.895E+02 0.477E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.250E-05 0.187E-04 0.472E-04
0.335E+02 -.777E+02 -.370E+02 -.336E+02 0.845E+02 0.396E+02 0.611E-01 -.673E+01 -.261E+01 0.334E-04 -.137E-03 -.727E-04
0.835E+02 0.407E+01 0.469E+02 -.883E+02 -.495E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 0.127E-03 0.126E-04 0.709E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 -.323E-04 0.713E-05 -.132E-04
-.829E+02 -.478E+01 0.438E+02 0.880E+02 0.529E+01 -.453E+02 -.507E+01 -.513E+00 0.144E+01 -.137E-04 -.361E-05 -.154E-05
-.312E+02 0.101E+03 -.195E+02 0.309E+02 -.109E+03 0.175E+02 0.297E+00 0.782E+01 0.201E+01 -.147E-04 -.493E-05 0.322E-04
0.392E+02 -.174E+02 0.299E+02 -.420E+02 0.207E+02 -.332E+02 0.282E+01 -.325E+01 0.327E+01 -.355E-04 -.402E-05 0.382E-05
0.135E+02 -.896E+01 -.741E+02 -.137E+02 0.111E+02 0.790E+02 0.214E+00 -.212E+01 -.493E+01 -.389E-04 -.159E-04 0.234E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.662E+02 0.204E+02 0.250E+01 0.473E+01 -.227E+00 -.294E-04 -.906E-05 0.215E-04
0.372E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 -.153E-04 -.322E-04 0.950E-05
0.362E+02 -.760E+01 0.678E+02 -.377E+02 0.994E+01 -.724E+02 0.142E+01 -.233E+01 0.460E+01 -.255E-04 0.386E-04 -.412E-04
0.582E+02 0.318E+01 -.240E+02 -.612E+02 -.965E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.428E-04 0.325E-04 0.525E-04
-.218E+02 0.126E+03 -.136E+02 0.226E+02 -.135E+03 0.135E+02 -.797E+00 0.826E+01 0.958E-01 -.152E-04 -.123E-04 0.240E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.119E+03 0.318E+01 0.831E+00 0.764E+01 -.747E-04 -.785E-06 -.104E-03
-.567E+02 0.215E+02 -.398E+02 0.581E+02 -.227E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 -.668E-05 -.864E-04 -.154E-04
-.693E+02 0.203E+01 0.334E+02 0.713E+02 -.205E+01 -.358E+02 -.197E+01 0.145E-01 0.237E+01 0.660E-05 -.300E-04 -.396E-04
0.114E+02 -.513E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.263E+00 -.127E-03 0.438E-04 -.160E-04
0.156E+01 0.143E+02 -.519E+02 -.261E+01 -.165E+02 0.539E+02 0.104E+01 0.221E+01 -.195E+01 -.115E-03 -.768E-04 0.285E-04
0.251E+02 -.339E+02 0.139E+01 -.281E+02 0.339E+02 -.115E+01 0.298E+01 0.721E-02 -.236E+00 -.638E-04 0.115E-04 -.296E-04
-.229E+02 -.643E+02 0.759E+00 0.240E+02 0.671E+02 -.232E+00 -.102E+01 -.285E+01 -.535E+00 -.392E-04 0.321E-04 -.484E-04
0.197E+02 0.329E+02 0.662E+02 -.233E+02 -.383E+02 -.696E+02 0.357E+01 0.536E+01 0.329E+01 -.530E-04 -.306E-04 -.439E-04
-.891E+02 -.250E+02 0.535E+02 0.958E+02 0.256E+02 -.562E+02 -.667E+01 -.620E+00 0.265E+01 0.163E-04 0.395E-05 -.378E-04
-.782E+02 0.419E+02 -.376E+02 0.826E+02 -.471E+02 0.395E+02 -.448E+01 0.524E+01 -.196E+01 0.168E-03 -.211E-03 0.503E-04
-.672E+02 -.726E+02 0.140E+02 0.707E+02 0.781E+02 -.168E+02 -.356E+01 -.554E+01 0.281E+01 0.129E-03 0.197E-03 -.129E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.215E+02 0.929E+02 -.114E-12 -.341E-12 -.853E-13 0.428E+02 -.215E+02 -.928E+02 -.422E-02 -.171E-02 -.636E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64402 10.90809 6.33693 -0.003756 0.006751 -0.003980
11.02243 8.72824 8.53351 -0.002736 -0.007380 0.000820
13.76812 10.60749 6.17755 -0.014252 0.015545 -0.004628
17.61592 6.74655 4.64122 0.003493 -0.013258 -0.000341
15.69998 7.58012 6.94743 -0.000772 -0.014859 0.020994
15.30969 4.75200 4.01950 -0.001954 -0.004619 0.002539
10.07212 10.24623 8.00225 -0.000257 0.004750 0.003046
12.29704 11.75662 6.27265 0.001770 0.010075 0.002958
6.91458 9.91835 8.34186 0.028202 -0.002514 -0.010975
5.24548 8.25945 10.19203 0.004390 0.003178 0.003318
6.79341 6.94453 7.85377 -0.008211 -0.007688 -0.000962
17.47576 7.41239 6.39715 -0.010395 0.011464 0.008513
17.13611 4.96508 4.37329 0.010282 -0.002387 -0.005938
19.46191 9.81238 6.90199 0.008619 0.027931 -0.020711
19.19040 11.98930 8.96371 0.085533 0.032510 -0.007120
18.27902 12.50774 6.12222 -0.032426 0.014502 0.068847
10.17161 11.45133 9.13126 0.010377 0.010508 -0.000604
8.48591 9.80517 7.88244 -0.026401 -0.001972 0.005270
12.34901 12.63940 7.70196 -0.003584 0.015997 -0.004021
12.30827 12.77553 4.95637 0.008143 0.025489 -0.002284
18.33647 6.43353 7.41706 0.028395 0.007505 -0.003378
18.15011 8.91696 6.47080 -0.010012 -0.022982 0.004717
17.59455 4.19084 5.78664 0.001272 0.009785 -0.002268
18.02689 4.22719 3.17360 0.005817 0.004420 0.007084
6.32584 8.34479 8.81360 -0.003706 0.003510 -0.002970
6.83045 7.18981 6.14914 0.007195 0.001164 0.000030
3.81934 9.22504 10.08537 0.003250 0.004952 0.006224
18.99571 11.43438 7.30705 -0.003461 0.001662 -0.012719
18.61396 12.11809 4.47995 0.038012 0.012262 -0.032508
20.77589 12.38792 9.51243 -0.047581 -0.019111 -0.004992
10.63161 10.09957 5.58620 0.004410 0.002999 -0.000852
9.89526 11.65011 6.00643 -0.014904 -0.003152 0.000095
10.88409 12.09577 8.93486 -0.013161 -0.014935 0.001836
10.92224 7.90810 7.80647 0.000758 -0.005121 -0.001207
10.64235 8.36703 9.50106 0.000509 0.000056 0.002456
12.09354 8.94804 8.65738 0.007289 0.000354 0.000434
14.72389 11.15542 6.16899 0.001446 0.018624 -0.005559
13.72480 9.99213 5.26552 -0.006513 0.008587 -0.006128
13.79243 9.92754 7.04045 -0.014372 0.002722 0.013726
13.10643 13.22668 7.85382 -0.008677 0.002036 0.000410
13.16117 12.94555 4.52618 -0.024551 0.002375 0.009258
6.74290 10.83294 9.51107 0.000517 -0.000912 -0.000839
6.15086 10.45166 7.17592 0.000999 -0.002345 -0.002166
4.86000 6.82543 10.31480 0.001256 -0.003944 0.005123
5.93736 8.74748 11.42015 -0.000152 0.001754 -0.005933
8.17150 6.51175 8.22740 -0.000443 -0.002429 -0.001907
5.79910 5.87664 8.15945 0.003328 0.002690 -0.001066
7.62310 7.67270 5.73185 -0.008314 -0.005677 0.004201
5.97619 7.40699 5.64071 -0.003950 0.000764 -0.001658
3.81484 10.17782 10.43991 0.002233 -0.004505 -0.003073
3.14020 9.10663 9.33785 -0.001067 -0.001461 -0.000659
17.03256 7.38138 3.95221 0.002756 0.004682 0.006654
18.67543 6.84876 4.34720 0.008902 -0.000322 -0.008917
18.28515 5.49163 7.15434 0.011671 -0.028882 0.000770
15.13173 8.23644 6.27443 -0.001125 -0.010555 -0.015382
15.65882 8.01716 7.95771 0.004536 -0.024383 -0.020384
15.19268 6.60373 6.98317 0.024641 -0.005713 0.010214
15.03109 3.68937 3.94987 0.005674 -0.001227 0.003390
15.03097 5.23425 3.06889 -0.002801 0.002123 0.002044
14.69683 5.20850 4.81114 -0.001946 0.000432 0.005230
17.67750 3.22431 5.75226 0.006969 -0.003402 -0.004019
17.63103 4.14451 2.29306 -0.006099 0.002374 -0.008334
20.12295 9.23910 8.11080 0.005651 -0.008408 0.011719
20.41299 9.80632 5.75081 -0.006773 -0.002308 0.008828
18.36574 13.22953 9.05980 -0.015121 0.020776 -0.002424
18.70060 10.92909 9.88465 -0.013711 -0.032707 0.025949
16.78527 12.49459 6.23548 0.020615 0.002847 -0.001107
18.78924 13.88567 6.39016 -0.002610 -0.015177 -0.007977
18.11994 11.35567 4.02554 -0.044844 -0.041402 -0.030142
19.55996 12.19392 4.11341 0.012764 0.001547 0.000744
21.41590 11.64082 9.77496 -0.009818 0.025194 -0.008648
21.28470 13.16723 9.10017 -0.001219 -0.011155 0.011344
-----------------------------------------------------------------------------------
total drift: -0.019519 -0.038857 0.024376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5236763030 eV
energy without entropy= -383.5635059730 energy(sigma->0) = -383.53695286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.335 1.960
8 0.672 0.961 0.317 1.950
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 313.989
User time (sec): 309.133
System time (sec): 4.856
Elapsed time (sec): 314.115
Maximum memory used (kb): 2906664.
Average memory used (kb): N/A
Minor page faults: 256299
Major page faults: 0
Voluntary context switches: 3826