iterations/neb0_image07_iter27_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 02:21:27
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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.10 38 1.11 37 1.11 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.427- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.330- 41 0.97 8 1.67
21 0.608 0.336 0.494- 54 0.98 12 1.66
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.11
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.545 0.412- 3 1.11
38 0.462 0.487 0.352- 3 1.11
39 0.462 0.486 0.471- 3 1.10
40 0.443 0.646 0.525- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.11
53 0.617 0.357 0.288- 4 1.10
54 0.604 0.289 0.477- 21 0.98
55 0.502 0.421 0.415- 5 1.09
56 0.517 0.414 0.529- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360303320 0.530820360 0.423222930
0.373140440 0.421406350 0.569737360
0.463443390 0.519052730 0.411750850
0.581692890 0.352108360 0.308490470
0.519093100 0.389617400 0.463966380
0.504564120 0.252619520 0.267055030
0.341480500 0.497452030 0.534455780
0.414655940 0.575484300 0.417969880
0.236265010 0.480929000 0.556948680
0.180623080 0.397989360 0.680269220
0.232194160 0.332270870 0.524390050
0.577924400 0.384160420 0.426581820
0.565466550 0.263163860 0.290535280
0.642963440 0.505593530 0.459266010
0.634104500 0.614522240 0.596853860
0.603539800 0.640394680 0.407577000
0.344775240 0.557687930 0.609631240
0.288561250 0.475410580 0.526416730
0.416809920 0.618093290 0.514609390
0.414983610 0.625849940 0.329526260
0.607595690 0.335829510 0.493787600
0.599120710 0.460450450 0.430599040
0.580572450 0.224585840 0.384967330
0.595136340 0.226147080 0.210705370
0.216621250 0.402254190 0.588392560
0.233413320 0.344727260 0.410822660
0.133105570 0.446308260 0.673133790
0.627339140 0.586667740 0.486075600
0.614712560 0.620970810 0.297863160
0.686857510 0.634343420 0.633307590
0.360259480 0.490240640 0.373268750
0.334965410 0.567363550 0.401150170
0.368570290 0.589832860 0.596564190
0.369807850 0.380385330 0.521278630
0.360487310 0.403312080 0.634237640
0.408863030 0.432326910 0.578011680
0.496141900 0.544504870 0.412129720
0.461694020 0.487014540 0.351835620
0.462433190 0.486451490 0.470772770
0.442600880 0.646462520 0.524536430
0.444153960 0.632525980 0.302873270
0.230480790 0.526624180 0.634964150
0.210749770 0.507548750 0.479226340
0.167722210 0.326258820 0.688489690
0.203663350 0.422346400 0.762156680
0.278133380 0.310554770 0.549299400
0.199071240 0.278827860 0.544757530
0.259866560 0.368658690 0.382871400
0.204941080 0.355370090 0.376824620
0.132911480 0.493915820 0.696830050
0.110421690 0.440330070 0.623406150
0.562073340 0.384127580 0.263040500
0.616930020 0.357357570 0.288451830
0.604104420 0.288833120 0.476591880
0.501625410 0.420818840 0.415269410
0.516803340 0.414236980 0.529444140
0.501734360 0.341194940 0.466904640
0.495320050 0.199481460 0.262477950
0.495253520 0.276719520 0.203685090
0.484165710 0.275412440 0.319908960
0.583494310 0.176281780 0.382672940
0.581961980 0.222175940 0.151968410
0.664988290 0.476911570 0.539789120
0.674625950 0.505283400 0.382577910
0.606454140 0.676483050 0.603080350
0.617584550 0.561358750 0.658210380
0.553781670 0.639625870 0.414815790
0.620503380 0.709227540 0.425198380
0.598214660 0.582682340 0.267416770
0.646356420 0.624756840 0.273392850
0.708125930 0.597142300 0.650785640
0.703732470 0.673246940 0.606009580
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)
0.36030332 0.53082036 0.42322293
0.37314044 0.42140635 0.56973736
0.46344339 0.51905273 0.41175085
0.58169289 0.35210836 0.30849047
0.51909310 0.38961740 0.46396638
0.50456412 0.25261952 0.26705503
0.34148050 0.49745203 0.53445578
0.41465594 0.57548430 0.41796988
0.23626501 0.48092900 0.55694868
0.18062308 0.39798936 0.68026922
0.23219416 0.33227087 0.52439005
0.57792440 0.38416042 0.42658182
0.56546655 0.26316386 0.29053528
0.64296344 0.50559353 0.45926601
0.63410450 0.61452224 0.59685386
0.60353980 0.64039468 0.40757700
0.34477524 0.55768793 0.60963124
0.28856125 0.47541058 0.52641673
0.41680992 0.61809329 0.51460939
0.41498361 0.62584994 0.32952626
0.60759569 0.33582951 0.49378760
0.59912071 0.46045045 0.43059904
0.58057245 0.22458584 0.38496733
0.59513634 0.22614708 0.21070537
0.21662125 0.40225419 0.58839256
0.23341332 0.34472726 0.41082266
0.13310557 0.44630826 0.67313379
0.62733914 0.58666774 0.48607560
0.61471256 0.62097081 0.29786316
0.68685751 0.63434342 0.63330759
0.36025948 0.49024064 0.37326875
0.33496541 0.56736355 0.40115017
0.36857029 0.58983286 0.59656419
0.36980785 0.38038533 0.52127863
0.36048731 0.40331208 0.63423764
0.40886303 0.43232691 0.57801168
0.49614190 0.54450487 0.41212972
0.46169402 0.48701454 0.35183562
0.46243319 0.48645149 0.47077277
0.44260088 0.64646252 0.52453643
0.44415396 0.63252598 0.30287327
0.23048079 0.52662418 0.63496415
0.21074977 0.50754875 0.47922634
0.16772221 0.32625882 0.68848969
0.20366335 0.42234640 0.76215668
0.27813338 0.31055477 0.54929940
0.19907124 0.27882786 0.54475753
0.25986656 0.36865869 0.38287140
0.20494108 0.35537009 0.37682462
0.13291148 0.49391582 0.69683005
0.11042169 0.44033007 0.62340615
0.56207334 0.38412758 0.26304050
0.61693002 0.35735757 0.28845183
0.60410442 0.28883312 0.47659188
0.50162541 0.42081884 0.41526941
0.51680334 0.41423698 0.52944414
0.50173436 0.34119494 0.46690464
0.49532005 0.19948146 0.26247795
0.49525352 0.27671952 0.20368509
0.48416571 0.27541244 0.31990896
0.58349431 0.17628178 0.38267294
0.58196198 0.22217594 0.15196841
0.66498829 0.47691157 0.53978912
0.67462595 0.50528340 0.38257791
0.60645414 0.67648305 0.60308035
0.61758455 0.56135875 0.65821038
0.55378167 0.63962587 0.41481579
0.62050338 0.70922754 0.42519838
0.59821466 0.58268234 0.26741677
0.64635642 0.62475684 0.27339285
0.70812593 0.59714230 0.65078564
0.70373247 0.67324694 0.60600958
position of ions in cartesian coordinates (Angst):
10.80909960 10.61640720 6.34834395
11.19421320 8.42812700 8.54606040
13.90330170 10.38105460 6.17626275
17.45078670 7.04216720 4.62735705
15.57279300 7.79234800 6.95949570
15.13692360 5.05239040 4.00582545
10.24441500 9.94904060 8.01683670
12.43967820 11.50968600 6.26954820
7.08795030 9.61858000 8.35423020
5.41869240 7.95978720 10.20403830
6.96582480 6.64541740 7.86585075
17.33773200 7.68320840 6.39872730
16.96399650 5.26327720 4.35802920
19.28890320 10.11187060 6.88899015
19.02313500 12.29044480 8.95280790
18.10619400 12.80789360 6.11365500
10.34325720 11.15375860 9.14446860
8.65683750 9.50821160 7.89625095
12.50429760 12.36186580 7.71914085
12.44950830 12.51699880 4.94289390
18.22787070 6.71659020 7.40681400
17.97362130 9.20900900 6.45898560
17.41717350 4.49171680 5.77450995
17.85409020 4.52294160 3.16058055
6.49863750 8.04508380 8.82588840
7.00239960 6.89454520 6.16233990
3.99316710 8.92616520 10.09700685
18.82017420 11.73335480 7.29113400
18.44137680 12.41941620 4.46794740
20.60572530 12.68686840 9.49961385
10.80778440 9.80481280 5.59903125
10.04896230 11.34727100 6.01725255
11.05710870 11.79665720 8.94846285
11.09423550 7.60770660 7.81917945
10.81461930 8.06624160 9.51356460
12.26589090 8.64653820 8.67017520
14.88425700 10.89009740 6.18194580
13.85082060 9.74029080 5.27753430
13.87299570 9.72902980 7.06159155
13.27802640 12.92925040 7.86804645
13.32461880 12.65051960 4.54309905
6.91442370 10.53248360 9.52446225
6.32249310 10.15097500 7.18839510
5.03166630 6.52517640 10.32734535
6.10990050 8.44692800 11.43235020
8.34400140 6.21109540 8.23949100
5.97213720 5.57655720 8.17136295
7.79599680 7.37317380 5.74307100
6.14823240 7.10740180 5.65236930
3.98734440 9.87831640 10.45245075
3.31265070 8.80660140 9.35109225
16.86220020 7.68255160 3.94560750
18.50790060 7.14715140 4.32677745
18.12313260 5.77666240 7.14887820
15.04876230 8.41637680 6.22904115
15.50410020 8.28473960 7.94166210
15.05203080 6.82389880 7.00356960
14.85960150 3.98962920 3.93716925
14.85760560 5.53439040 3.05527635
14.52497130 5.50824880 4.79863440
17.50482930 3.52563560 5.74009410
17.45885940 4.44351880 2.27952615
19.94964870 9.53823140 8.09683680
20.23877850 10.10566800 5.73866865
18.19362420 13.52966100 9.04620525
18.52753650 11.22717500 9.87315570
16.61345010 12.79251740 6.22223685
18.61510140 14.18455080 6.37797570
17.94643980 11.65364680 4.01125155
19.39069260 12.49513680 4.10089275
21.24377790 11.94284600 9.76178460
21.11197410 13.46493880 9.09014370
--------------------------------------------------------------------------------------------------------
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 1508501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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 2417
Maximum index for augmentation-charges 4250 (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 : 322
total energy-change (2. order) : 0.1506404E+04 (-0.4355637E+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 = 15483.68428548
-Hartree energ DENC = -21000.77900226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04263592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00287348
eigenvalues EBANDS = -1046.39050182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.40449602 eV
energy without entropy = 1506.40736951 energy(sigma->0) = 1506.40545385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258142E+04 (-0.1183887E+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 = 15483.68428548
-Hartree energ DENC = -21000.77900226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04263592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03018089
eigenvalues EBANDS = -2304.56509242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.26295981 eV
energy without entropy = 248.23277891 energy(sigma->0) = 248.25289951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6075235E+03 (-0.6033432E+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 = 15483.68428548
-Hartree energ DENC = -21000.77900226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04263592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03370825
eigenvalues EBANDS = -2912.09207972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.26050014 eV
energy without entropy = -359.29420839 energy(sigma->0) = -359.27173622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7376483E+02 (-0.7345224E+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 = 15483.68428548
-Hartree energ DENC = -21000.77900226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04263592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036773
eigenvalues EBANDS = -2985.85357041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02533135 eV
energy without entropy = -433.05569908 energy(sigma->0) = -433.03545392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1693663E+01 (-0.1690776E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2821350 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21000.77900226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04263592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056968
eigenvalues EBANDS = -2987.54743522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71899421 eV
energy without entropy = -434.74956389 energy(sigma->0) = -434.72918410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4590532E+02 (-0.1497295E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3892729 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21426.26517483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32286159
PAW double counting = 10130.62528464 -9985.12670789
entropy T*S EENTRO = 0.04670196
eigenvalues EBANDS = -2536.34263209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81367554 eV
energy without entropy = -388.86037750 energy(sigma->0) = -388.82924286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3486432E+01 (-0.1262437E+01)
number of electron 184.0000000 magnetization
augmentation part 6.0985802 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21566.52005959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51556288
PAW double counting = 15039.24512361 -14894.46407289
entropy T*S EENTRO = 0.04573380
eigenvalues EBANDS = -2400.07552196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32724307 eV
energy without entropy = -385.37297687 energy(sigma->0) = -385.34248767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428653E+01 (-0.2309310E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1909141 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42730E+00
rms(prec ) = 0.44549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.2799 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21637.21855523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50244678
PAW double counting = 17278.31739530 -17133.75397588
entropy T*S EENTRO = 0.01488168
eigenvalues EBANDS = -2331.68677337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89858964 eV
energy without entropy = -383.91347132 energy(sigma->0) = -383.90355020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5569625E+00 (-0.6088521E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1628595 magnetization
Broyden mixing:
rms(total) = 0.96681E-01 rms(broyden)= 0.96613E-01
rms(prec ) = 0.11569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.2661 1.0410 1.0410 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21717.69712493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68838544
PAW double counting = 18966.73194528 -18822.46712892
entropy T*S EENTRO = 0.02568550
eigenvalues EBANDS = -2254.54938060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34162716 eV
energy without entropy = -383.36731266 energy(sigma->0) = -383.35018899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5924561E-01 (-0.1431917E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1510492 magnetization
Broyden mixing:
rms(total) = 0.73466E-01 rms(broyden)= 0.73397E-01
rms(prec ) = 0.88513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2380 1.4210 1.0439 1.0439 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21739.38591529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25452611
PAW double counting = 19015.30421764 -18870.98602513
entropy T*S EENTRO = 0.04389015
eigenvalues EBANDS = -2233.43906612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28238155 eV
energy without entropy = -383.32627171 energy(sigma->0) = -383.29701160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1747189E-01 (-0.2756702E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1491195 magnetization
Broyden mixing:
rms(total) = 0.64122E-01 rms(broyden)= 0.63992E-01
rms(prec ) = 0.78187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.2389 1.4818 1.0901 1.0901 0.8638 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21749.90644853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45201920
PAW double counting = 19012.90529775 -18868.54231113
entropy T*S EENTRO = 0.04165712
eigenvalues EBANDS = -2223.14111514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26490966 eV
energy without entropy = -383.30656678 energy(sigma->0) = -383.27879537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8532519E-02 (-0.5854223E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1503293 magnetization
Broyden mixing:
rms(total) = 0.47070E-01 rms(broyden)= 0.46901E-01
rms(prec ) = 0.60673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.2532 2.2532 1.1120 1.1120 0.8631 0.8631 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21758.50982222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61688381
PAW double counting = 19015.73306880 -18871.34322737
entropy T*S EENTRO = 0.04367637
eigenvalues EBANDS = -2214.72294762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25637715 eV
energy without entropy = -383.30005352 energy(sigma->0) = -383.27093594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1065314E-01 (-0.6128341E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1494183 magnetization
Broyden mixing:
rms(total) = 0.44952E-01 rms(broyden)= 0.44773E-01
rms(prec ) = 0.54279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.2735 2.2735 1.1609 1.1609 0.9064 0.9064 0.5096 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21775.28536959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90828788
PAW double counting = 18996.94703461 -18852.50813059
entropy T*S EENTRO = 0.04356126
eigenvalues EBANDS = -2198.27709865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24572400 eV
energy without entropy = -383.28928526 energy(sigma->0) = -383.26024442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1229629E-02 (-0.3903450E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1474347 magnetization
Broyden mixing:
rms(total) = 0.23225E-01 rms(broyden)= 0.23075E-01
rms(prec ) = 0.32898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.9238 2.5812 1.0711 1.0711 0.9710 0.9710 0.8704 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21780.83389377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00576071
PAW double counting = 18997.66001302 -18853.21667229
entropy T*S EENTRO = 0.04450778
eigenvalues EBANDS = -2192.83020091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24449438 eV
energy without entropy = -383.28900215 energy(sigma->0) = -383.25933030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2304954E-02 (-0.1257257E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1461188 magnetization
Broyden mixing:
rms(total) = 0.22736E-01 rms(broyden)= 0.22707E-01
rms(prec ) = 0.29052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
3.1388 2.5060 1.2510 1.2510 1.0993 1.0993 1.0147 0.7774 0.3940 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21793.52446275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19076044
PAW double counting = 18976.47127599 -18832.00018823
entropy T*S EENTRO = 0.04481504
eigenvalues EBANDS = -2180.35499090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24679933 eV
energy without entropy = -383.29161437 energy(sigma->0) = -383.26173768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1390345E-01 (-0.7765790E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1443699 magnetization
Broyden mixing:
rms(total) = 0.19955E-01 rms(broyden)= 0.19833E-01
rms(prec ) = 0.24384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
3.6598 2.5077 1.9339 1.2972 0.9638 0.9638 0.9950 0.9950 0.6850 0.4138
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21802.65781963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27781670
PAW double counting = 18968.03698740 -18823.56577762
entropy T*S EENTRO = 0.04707395
eigenvalues EBANDS = -2171.32497465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26070277 eV
energy without entropy = -383.30777673 energy(sigma->0) = -383.27639409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1063806E-01 (-0.5948625E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1440472 magnetization
Broyden mixing:
rms(total) = 0.14317E-01 rms(broyden)= 0.14233E-01
rms(prec ) = 0.16698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
4.1149 2.5305 1.9712 0.9870 0.9870 1.2634 0.9895 0.9895 0.9837 0.6160
0.4196 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21810.20715143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32540489
PAW double counting = 18953.79565102 -18809.31999918
entropy T*S EENTRO = 0.04909534
eigenvalues EBANDS = -2163.84033254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27134083 eV
energy without entropy = -383.32043617 energy(sigma->0) = -383.28770594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5253470E-02 (-0.2836245E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1439815 magnetization
Broyden mixing:
rms(total) = 0.11527E-01 rms(broyden)= 0.11497E-01
rms(prec ) = 0.13462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
4.3548 2.5282 2.1548 1.0503 1.0503 1.0943 1.0943 0.9736 0.7492 0.6395
0.6395 0.4117 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21813.14335851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33819305
PAW double counting = 18949.59967656 -18805.12133544
entropy T*S EENTRO = 0.05103760
eigenvalues EBANDS = -2160.92679863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27659430 eV
energy without entropy = -383.32763190 energy(sigma->0) = -383.29360683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2954342E-02 (-0.8818062E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1440016 magnetization
Broyden mixing:
rms(total) = 0.10004E-01 rms(broyden)= 0.10000E-01
rms(prec ) = 0.11942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
4.4338 2.6100 2.2465 0.8909 0.8909 0.9541 0.9541 1.1527 1.0267 1.0267
0.7865 0.6857 0.4163 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21814.33336130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34105603
PAW double counting = 18950.40605100 -18805.92729259
entropy T*S EENTRO = 0.05221476
eigenvalues EBANDS = -2159.74420763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27954864 eV
energy without entropy = -383.33176341 energy(sigma->0) = -383.29695356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2551062E-02 (-0.5157261E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1439828 magnetization
Broyden mixing:
rms(total) = 0.75738E-02 rms(broyden)= 0.75714E-02
rms(prec ) = 0.93880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
4.6046 2.5866 2.3085 1.4938 1.4938 1.2836 1.0499 1.0499 0.8493 0.8493
0.9321 0.6928 0.6928 0.4152 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21815.14493159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34027529
PAW double counting = 18952.12449318 -18807.64585319
entropy T*S EENTRO = 0.05264718
eigenvalues EBANDS = -2158.93472165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28209971 eV
energy without entropy = -383.33474689 energy(sigma->0) = -383.29964877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.5838955E-02 (-0.2703930E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1441108 magnetization
Broyden mixing:
rms(total) = 0.98597E-02 rms(broyden)= 0.98290E-02
rms(prec ) = 0.10832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
5.2151 2.6483 2.3554 1.1860 1.1860 1.0873 1.0873 1.0616 1.0616 0.9051
0.9051 0.7365 0.7310 0.7310 0.4155 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21816.62942583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33585371
PAW double counting = 18956.51763885 -18812.03746082
entropy T*S EENTRO = 0.05197044
eigenvalues EBANDS = -2157.45250609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28793866 eV
energy without entropy = -383.33990910 energy(sigma->0) = -383.30526214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1315974E-02 (-0.2955619E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1441151 magnetization
Broyden mixing:
rms(total) = 0.64775E-02 rms(broyden)= 0.64400E-02
rms(prec ) = 0.80081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
5.2533 2.6547 2.3529 1.3738 1.3738 1.2172 1.2172 0.9843 0.9843 1.0863
1.0863 0.7799 0.6824 0.6824 0.3169 0.4134 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21817.09830819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34478420
PAW double counting = 18952.25422387 -18807.77362519
entropy T*S EENTRO = 0.05291120
eigenvalues EBANDS = -2156.99259965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28662269 eV
energy without entropy = -383.33953389 energy(sigma->0) = -383.30425975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4354126E-02 (-0.4862108E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1439887 magnetization
Broyden mixing:
rms(total) = 0.43670E-02 rms(broyden)= 0.43641E-02
rms(prec ) = 0.54599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
6.6679 3.2738 2.2300 2.2300 1.0861 1.0861 1.1834 1.1834 0.9785 0.9785
0.9740 0.9740 0.7048 0.7048 0.6825 0.3170 0.4162 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21817.89948069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34068561
PAW double counting = 18954.98822471 -18810.50710761
entropy T*S EENTRO = 0.05265478
eigenvalues EBANDS = -2156.19194469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29097681 eV
energy without entropy = -383.34363160 energy(sigma->0) = -383.30852841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4836473E-02 (-0.1917521E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1439734 magnetization
Broyden mixing:
rms(total) = 0.96653E-02 rms(broyden)= 0.96306E-02
rms(prec ) = 0.10708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
6.7573 3.2956 2.2763 1.9935 1.3405 1.3405 1.2973 1.2973 1.0895 1.0895
0.8520 0.8520 0.7542 0.7542 0.7422 0.3170 0.4157 0.4935 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.12440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33451165
PAW double counting = 18957.09644923 -18812.61419532
entropy T*S EENTRO = 0.05170328
eigenvalues EBANDS = -2154.96586950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29581329 eV
energy without entropy = -383.34751657 energy(sigma->0) = -383.31304771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6391245E-03 (-0.1024640E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1439586 magnetization
Broyden mixing:
rms(total) = 0.16390E-02 rms(broyden)= 0.15852E-02
rms(prec ) = 0.19178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.1098 3.4764 2.2207 2.2207 1.3577 1.3577 1.3511 1.3511 1.0965 1.0965
0.9004 0.9004 0.8870 0.7394 0.7233 0.7233 0.3170 0.4157 0.4999 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.18456377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33415441
PAW double counting = 18955.80610714 -18811.32408157
entropy T*S EENTRO = 0.05240530
eigenvalues EBANDS = -2154.90646500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29645241 eV
energy without entropy = -383.34885771 energy(sigma->0) = -383.31392084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1383918E-02 (-0.1399497E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1439385 magnetization
Broyden mixing:
rms(total) = 0.14575E-02 rms(broyden)= 0.14506E-02
rms(prec ) = 0.16580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
7.0797 3.7431 2.2828 2.2828 1.3467 1.3467 1.5985 1.5985 1.2670 1.0630
1.0041 1.0041 0.8619 0.8619 0.7655 0.7655 0.7312 0.3170 0.4157 0.4989
0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.40340613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33192433
PAW double counting = 18955.72999548 -18811.24780026
entropy T*S EENTRO = 0.05243301
eigenvalues EBANDS = -2154.68697384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29783633 eV
energy without entropy = -383.35026934 energy(sigma->0) = -383.31531400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8930956E-03 (-0.4355347E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1439114 magnetization
Broyden mixing:
rms(total) = 0.75471E-03 rms(broyden)= 0.75347E-03
rms(prec ) = 0.91242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
8.0274 4.3622 2.5503 2.5503 1.3380 1.3380 1.4800 1.4800 1.2919 1.2919
1.0451 1.0451 0.8815 0.8815 0.9734 0.7266 0.7266 0.7120 0.3170 0.4157
0.5001 0.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.51004881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33098358
PAW double counting = 18956.46804593 -18811.98600959
entropy T*S EENTRO = 0.05240269
eigenvalues EBANDS = -2154.58009430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29872942 eV
energy without entropy = -383.35113211 energy(sigma->0) = -383.31619699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5924821E-03 (-0.4359770E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1439186 magnetization
Broyden mixing:
rms(total) = 0.93450E-03 rms(broyden)= 0.93212E-03
rms(prec ) = 0.10333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
8.1117 4.4718 2.5685 2.5685 1.3550 1.3550 1.5273 1.5273 1.1720 1.1720
1.0583 1.0583 0.8839 0.8839 0.9784 0.8246 0.8246 0.6976 0.6976 0.3170
0.4157 0.4990 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.63934460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32975943
PAW double counting = 18956.19453512 -18811.71242487
entropy T*S EENTRO = 0.05244690
eigenvalues EBANDS = -2154.45028496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29932191 eV
energy without entropy = -383.35176880 energy(sigma->0) = -383.31680421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9494070E-04 (-0.6121305E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1438948 magnetization
Broyden mixing:
rms(total) = 0.59925E-03 rms(broyden)= 0.59892E-03
rms(prec ) = 0.67178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
8.2155 4.7207 2.6029 2.6029 1.7491 1.7491 1.3471 1.3471 1.3533 1.3533
1.0910 1.0910 1.0759 0.8625 0.8625 0.8996 0.8996 0.7005 0.7005 0.6898
0.3170 0.4157 0.4998 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.65552831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32969289
PAW double counting = 18956.28107529 -18811.79896016
entropy T*S EENTRO = 0.05243857
eigenvalues EBANDS = -2154.43412621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29941685 eV
energy without entropy = -383.35185542 energy(sigma->0) = -383.31689637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1745394E-03 (-0.1174964E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1438807 magnetization
Broyden mixing:
rms(total) = 0.38644E-03 rms(broyden)= 0.38377E-03
rms(prec ) = 0.45724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
8.5448 5.0633 2.6132 2.6132 2.1005 2.1005 1.3510 1.3510 1.2161 1.2161
1.2677 1.0586 1.0586 0.8651 0.8651 0.9297 0.9297 0.8116 0.7507 0.7165
0.7165 0.3170 0.4157 0.4999 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.68861347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32941182
PAW double counting = 18956.29568449 -18811.81351290
entropy T*S EENTRO = 0.05239063
eigenvalues EBANDS = -2154.40094304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29959139 eV
energy without entropy = -383.35198202 energy(sigma->0) = -383.31705493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8231957E-04 (-0.4412711E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1438697 magnetization
Broyden mixing:
rms(total) = 0.35759E-03 rms(broyden)= 0.35672E-03
rms(prec ) = 0.39659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
8.6361 5.2396 2.8824 2.4699 2.1101 2.1101 1.3573 1.3573 1.2210 1.2210
1.2959 1.1129 1.1129 1.0223 1.0223 0.8569 0.8569 0.8987 0.7323 0.7323
0.7419 0.3170 0.4998 0.4998 0.4157 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.71276651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32952211
PAW double counting = 18956.27890797 -18811.79677027
entropy T*S EENTRO = 0.05240728
eigenvalues EBANDS = -2154.37696537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29967371 eV
energy without entropy = -383.35208099 energy(sigma->0) = -383.31714280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4168024E-04 (-0.2306322E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1438708 magnetization
Broyden mixing:
rms(total) = 0.20797E-03 rms(broyden)= 0.20751E-03
rms(prec ) = 0.23146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
8.7558 5.5733 3.4461 2.4864 2.2051 1.3554 1.3554 1.6315 1.6315 1.2953
1.2953 1.2483 1.1297 1.0351 1.0351 0.8699 0.8699 0.8571 0.8571 0.8366
0.7189 0.7189 0.7229 0.3170 0.4157 0.4998 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.71782970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32958533
PAW double counting = 18956.17343747 -18811.69131245
entropy T*S EENTRO = 0.05242346
eigenvalues EBANDS = -2154.37201059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29971539 eV
energy without entropy = -383.35213885 energy(sigma->0) = -383.31718987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3183606E-04 (-0.1956054E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1438707 magnetization
Broyden mixing:
rms(total) = 0.18766E-03 rms(broyden)= 0.18707E-03
rms(prec ) = 0.21274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
8.7984 5.8429 3.4605 2.5836 2.5195 1.8555 1.8555 1.3594 1.3594 1.2872
1.2872 1.2631 1.1037 1.1037 1.0463 1.0463 0.8645 0.8645 0.9101 0.9101
0.7269 0.7269 0.7192 0.7192 0.3170 0.4157 0.4998 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.72146568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32961971
PAW double counting = 18955.99010029 -18811.50797588
entropy T*S EENTRO = 0.05243888
eigenvalues EBANDS = -2154.36845563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29974722 eV
energy without entropy = -383.35218611 energy(sigma->0) = -383.31722685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1464379E-04 (-0.7286607E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1438703 magnetization
Broyden mixing:
rms(total) = 0.78795E-04 rms(broyden)= 0.78494E-04
rms(prec ) = 0.89941E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
8.8434 6.0856 3.8703 2.5744 2.5744 1.8921 1.8921 1.3593 1.3593 1.3376
1.3376 1.3504 1.3504 1.1390 1.1390 0.8668 0.8668 1.0151 0.9340 0.9340
0.7822 0.7822 0.7293 0.7293 0.7110 0.3170 0.4157 0.4998 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.72700660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32959035
PAW double counting = 18955.99345480 -18811.51134327
entropy T*S EENTRO = 0.05243132
eigenvalues EBANDS = -2154.36287955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29976187 eV
energy without entropy = -383.35219319 energy(sigma->0) = -383.31723897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9582554E-05 (-0.4563702E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1438703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.68428548
-Hartree energ DENC = -21819.73108088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32964536
PAW double counting = 18955.98940653 -18811.50728406
entropy T*S EENTRO = 0.05242912
eigenvalues EBANDS = -2154.35887859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29977145 eV
energy without entropy = -383.35220057 energy(sigma->0) = -383.31724782
--------------------------------------------------------------------------------------------------------
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 -57.6297 2 -57.5640 3 -57.8613 4 -57.6604 5 -57.4972
6 -58.0188 7 -93.2131 8 -93.4196 9 -93.3464 10 -93.0814
11 -93.0342 12 -93.1784 13 -93.5680 14 -93.2592 15 -93.0665
16 -93.0629 17 -79.5010 18 -79.9680 19 -80.4041 20 -80.1369
21 -79.5097 22 -79.8828 23 -80.4904 24 -80.2684 25 -72.2643
26 -72.4371 27 -72.5835 28 -72.0968 29 -72.4085 30 -72.5466
31 -41.7250 32 -41.6537 33 -43.5435 34 -41.3739 35 -41.3218
36 -41.3974 37 -41.6889 38 -41.7776 39 -41.6990 40 -44.7320
41 -44.5381 42 -40.0993 43 -39.9997 44 -40.0745 45 -40.0754
46 -39.9809 47 -40.0618 48 -43.1413 49 -43.1568 50 -43.2695
51 -43.2849 52 -41.7861 53 -41.6903 54 -43.5951 55 -41.4777
56 -41.3935 57 -41.4346 58 -41.8038 59 -41.8569 60 -41.7929
61 -44.8021 62 -44.7078 63 -40.0516 64 -39.9738 65 -40.1161
66 -40.0677 67 -40.0791 68 -40.0566 69 -43.1319 70 -43.1044
71 -43.2671 72 -43.2807
E-fermi : -5.4304 XC(G=0): -1.0336 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0519 2.00000
2 -24.9071 2.00000
3 -24.4897 2.00000
4 -24.4185 2.00000
5 -24.2488 2.00000
6 -24.2108 2.00000
7 -23.7211 2.00000
8 -23.6935 2.00000
9 -20.7644 2.00000
10 -20.7480 2.00000
11 -20.5772 2.00000
12 -20.5573 2.00000
13 -19.8178 2.00000
14 -19.7481 2.00000
15 -17.3673 2.00000
16 -17.2614 2.00000
17 -16.8944 2.00000
18 -16.7069 2.00000
19 -16.4279 2.00000
20 -16.2938 2.00000
21 -13.7609 2.00000
22 -13.6864 2.00000
23 -13.4205 2.00000
24 -13.2837 2.00000
25 -13.0488 2.00000
26 -12.9686 2.00000
27 -12.5199 2.00000
28 -12.4018 2.00000
29 -12.3732 2.00000
30 -12.3227 2.00000
31 -11.8089 2.00000
32 -11.7598 2.00000
33 -11.6788 2.00000
34 -11.6572 2.00000
35 -11.5530 2.00000
36 -11.5201 2.00000
37 -10.6992 2.00000
38 -10.6790 2.00000
39 -10.3350 2.00000
40 -10.2826 2.00000
41 -10.0853 2.00000
42 -10.0208 2.00000
43 -9.8894 2.00000
44 -9.8782 2.00000
45 -9.8434 2.00000
46 -9.8005 2.00000
47 -9.7284 2.00000
48 -9.6364 2.00000
49 -9.4920 2.00000
50 -9.4784 2.00000
51 -9.4117 2.00000
52 -9.3892 2.00000
53 -9.2564 2.00000
54 -9.1916 2.00000
55 -9.1493 2.00000
56 -9.1236 2.00000
57 -8.8651 2.00000
58 -8.8340 2.00000
59 -8.7296 2.00000
60 -8.6728 2.00000
61 -8.6187 2.00000
62 -8.5056 2.00000
63 -8.3058 2.00000
64 -8.2724 2.00000
65 -8.1929 2.00000
66 -8.1776 2.00000
67 -8.0471 2.00000
68 -7.9857 2.00000
69 -7.8349 2.00000
70 -7.7579 2.00000
71 -7.6873 2.00000
72 -7.6215 2.00000
73 -7.4663 2.00000
74 -7.3970 2.00000
75 -7.3259 2.00000
76 -7.3200 2.00000
77 -7.2346 2.00000
78 -7.1373 2.00000
79 -7.0793 2.00000
80 -7.0665 2.00000
81 -6.8638 2.00000
82 -6.8148 2.00000
83 -6.7403 2.00000
84 -6.5390 2.00000
85 -6.3324 2.00000
86 -6.2450 2.00000
87 -6.0663 2.00007
88 -5.9397 2.00188
89 -5.6521 2.06607
90 -5.6512 2.06565
91 -5.5931 1.98686
92 -5.5597 1.87948
93 -0.9351 -0.00000
94 -0.6867 -0.00000
95 -0.5430 -0.00000
96 -0.5023 -0.00000
97 -0.3293 -0.00000
98 -0.2712 -0.00000
99 -0.0933 0.00000
100 -0.0196 0.00000
101 0.0676 0.00000
102 0.1920 0.00000
103 0.2128 0.00000
104 0.2453 0.00000
105 0.2869 0.00000
106 0.3446 0.00000
107 0.3991 0.00000
108 0.4303 0.00000
109 0.4879 0.00000
110 0.5185 0.00000
111 0.5276 0.00000
112 0.5710 0.00000
113 0.6158 0.00000
114 0.6692 0.00000
115 0.7011 0.00000
116 0.7211 0.00000
117 0.7331 0.00000
118 0.7974 0.00000
119 0.8256 0.00000
120 0.8451 0.00000
121 0.8581 0.00000
122 0.8817 0.00000
123 0.9003 0.00000
124 0.9366 0.00000
125 0.9884 0.00000
126 1.0283 0.00000
127 1.0503 0.00000
128 1.0609 0.00000
129 1.0853 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.001 8.450 0.004 -0.005 -18.671 -0.008 0.010
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.003
0.005 0.006 -0.005 0.002 8.443 0.010 -0.003 -18.658
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.020 -0.196 -0.118 0.003 -0.030 -0.018
-3.072 1.327 -0.015 0.158 0.087 -0.002 0.017 0.010
0.020 -0.015 1.588 -0.005 0.003 0.136 0.005 -0.006
-0.196 0.158 -0.005 1.597 -0.006 0.005 0.128 0.002
-0.118 0.087 0.003 -0.006 1.594 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.001 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 3059.14512 5749.33864 6675.18818 1185.31539 1084.49555 -978.78144
Hartree 5114.10674 7785.24000 8920.37638 961.53212 921.32117 -935.85865
E(xc) -724.17696 -723.70361 -724.27535 0.65089 0.39992 0.03277
Local -10151.94761-15499.13068-17600.67238 -2104.22400 -1991.83284 1927.50571
n-local -63.18856 -63.62760 -65.81790 0.63271 0.47580 0.93148
augment 9.90800 9.37238 11.80871 -2.17776 -0.60907 -0.53617
Kinetic 2733.65204 2720.39139 2758.39044 -44.07411 -14.62586 -12.92925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7384884 -9.3567243 -12.2391714 -2.3447468 -0.3753364 0.3644499
in kB -1.7336428 -1.6656813 -2.1788137 -0.4174111 -0.0668173 0.0648793
external PRESSURE = -1.8593793 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
-----------------------------------------------------------------------------------------------
0.974E+02 -.166E+02 0.115E+03 -.960E+02 0.164E+02 -.112E+03 -.147E+01 0.289E+00 -.347E+01 0.105E-03 0.341E-04 0.577E-05
-.190E+02 0.129E+03 -.818E+02 0.173E+02 -.126E+03 0.810E+02 0.171E+01 -.244E+01 0.777E+00 0.657E-04 0.495E-04 0.838E-04
-.317E+02 -.394E+01 0.487E+02 0.297E+02 0.595E+01 -.484E+02 0.205E+01 -.201E+01 -.279E+00 0.505E-04 0.631E-04 0.125E-04
-.730E+02 -.586E+01 0.127E+03 0.719E+02 0.439E+01 -.124E+03 0.114E+01 0.146E+01 -.323E+01 -.564E-04 0.112E-03 0.557E-04
0.646E+02 0.618E+02 -.752E+02 -.618E+02 -.621E+02 0.746E+02 -.284E+01 0.239E+00 0.535E+00 -.879E-05 0.122E-03 0.376E-04
0.114E+03 0.955E+02 0.774E+02 -.111E+03 -.952E+02 -.765E+02 -.295E+01 -.224E+00 -.837E+00 0.277E-05 0.119E-03 0.726E-04
0.178E+02 0.224E+02 -.448E+01 -.141E+02 -.224E+02 0.448E+01 -.361E+01 0.796E-01 -.495E-01 -.379E-04 -.283E-04 0.339E-04
0.230E+02 -.379E+02 0.593E+02 -.215E+02 0.339E+02 -.603E+02 -.161E+01 0.406E+01 0.101E+01 0.102E-03 -.107E-04 0.472E-05
0.179E+03 -.126E+03 -.132E+02 -.181E+03 0.128E+03 0.137E+02 0.222E+01 -.203E+01 -.579E+00 0.124E-03 -.802E-04 0.101E-03
0.947E+02 0.765E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.394E+00 0.873E+00 -.223E+01 0.212E-03 -.995E-05 -.455E-04
0.659E+02 0.185E+03 -.167E+02 -.653E+02 -.187E+03 0.160E+02 -.553E+00 0.235E+01 0.681E+00 0.324E-05 0.950E-04 0.483E-03
-.176E+02 0.411E+02 0.552E+01 0.149E+02 -.437E+02 -.539E+01 0.288E+01 0.264E+01 -.128E+00 -.456E-05 0.283E-03 0.710E-04
0.838E+01 0.563E+02 0.802E+02 -.108E+02 -.542E+02 -.811E+02 0.239E+01 -.205E+01 0.953E+00 -.395E-04 0.126E-03 0.483E-04
-.236E+03 0.979E+01 -.188E+02 0.240E+03 -.971E+01 0.197E+02 -.360E+01 -.945E-01 -.927E+00 -.250E-03 0.501E-04 -.453E-04
-.189E+02 -.783E+02 -.133E+03 0.177E+02 0.787E+02 0.136E+03 0.941E+00 -.538E+00 -.243E+01 -.645E-04 0.180E-04 -.475E-04
-.130E+02 -.184E+03 0.185E+02 0.125E+02 0.185E+03 -.196E+02 0.617E+00 -.144E+01 0.865E+00 -.358E-04 -.106E-03 -.139E-03
0.118E+03 -.186E+03 -.280E+03 -.143E+03 0.185E+03 0.309E+03 0.250E+02 0.138E+01 -.286E+02 0.141E-03 -.892E-04 0.537E-04
0.152E+03 -.220E+01 0.461E+02 -.151E+03 -.768E+01 -.571E+02 -.118E+01 0.988E+01 0.110E+02 0.631E-04 0.159E-04 0.163E-03
0.478E+01 -.258E+03 -.167E+03 -.340E+02 0.250E+03 0.184E+03 0.292E+02 0.783E+01 -.178E+02 0.235E-03 -.596E-04 -.176E-04
0.978E+02 -.241E+03 0.245E+03 -.134E+03 0.254E+03 -.254E+03 0.357E+02 -.129E+02 0.878E+01 0.163E-03 -.183E-03 0.129E-03
-.246E+03 0.146E+03 -.252E+03 0.266E+03 -.129E+03 0.281E+03 -.202E+02 -.172E+02 -.286E+02 -.101E-03 0.198E-03 0.810E-04
-.107E+03 -.601E+02 0.225E+02 0.946E+02 0.715E+02 -.291E+02 0.129E+02 -.114E+02 0.669E+01 -.138E-03 0.226E-03 0.306E-04
-.101E+03 0.262E+03 -.138E+03 0.105E+03 -.237E+03 0.163E+03 -.446E+01 -.246E+02 -.251E+02 -.937E-04 0.201E-03 0.996E-05
-.208E+03 0.188E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.334E+02 0.104E+02 -.143E+02 -.119E-03 0.177E-03 0.132E-03
0.134E+03 0.645E+02 -.548E+02 -.133E+03 -.660E+02 0.555E+02 -.314E+00 0.154E+01 -.647E+00 0.116E-04 0.107E-03 0.221E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.263E+01 -.196E-04 0.230E-03 0.137E-03
0.212E+03 -.302E+02 -.703E+02 -.212E+03 0.206E+02 0.796E+02 -.331E+00 0.961E+01 -.932E+01 0.117E-03 0.622E-04 -.117E-03
-.116E+03 -.102E+03 -.428E+02 0.117E+03 0.102E+03 0.428E+02 -.501E+00 -.854E+00 0.239E+00 -.245E-03 0.109E-04 -.973E-04
-.874E+02 -.134E+03 0.179E+03 0.796E+02 0.147E+03 -.179E+03 0.773E+01 -.133E+02 -.298E+00 -.156E-03 0.364E-04 0.113E-03
-.176E+03 -.953E+02 -.126E+03 0.166E+03 0.991E+02 0.137E+03 0.102E+02 -.384E+01 -.108E+02 -.314E-04 0.581E-05 -.611E-04
0.217E+02 0.433E+02 0.688E+02 -.218E+02 -.471E+02 -.724E+02 0.592E-01 0.384E+01 0.358E+01 0.257E-04 0.170E-04 -.528E-05
0.676E+02 -.532E+02 0.447E+02 -.713E+02 0.567E+02 -.463E+02 0.364E+01 -.346E+01 0.162E+01 0.296E-04 -.582E-05 0.427E-06
-.375E+02 -.848E+02 -.297E+02 0.433E+02 0.901E+02 0.282E+02 -.580E+01 -.538E+01 0.143E+01 0.416E-04 0.123E-05 0.526E-05
0.429E+01 0.728E+02 0.259E+02 -.477E+01 -.768E+02 -.294E+02 0.482E+00 0.404E+01 0.350E+01 0.200E-04 0.191E-04 0.273E-04
0.135E+02 0.445E+02 -.728E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.180E+01 -.474E+01 0.162E-04 0.813E-05 0.221E-04
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-.481E+02 -.357E+02 0.774E+01 0.527E+02 0.381E+02 -.770E+01 -.477E+01 -.239E+01 -.558E-01 0.116E-04 0.157E-04 0.488E-05
0.562E+01 0.313E+02 0.669E+02 -.588E+01 -.342E+02 -.711E+02 0.244E+00 0.307E+01 0.431E+01 0.102E-04 0.195E-04 -.584E-05
-.147E+01 0.297E+02 -.451E+02 0.139E+01 -.328E+02 0.494E+02 0.959E-01 0.323E+01 -.438E+01 0.152E-04 0.208E-04 0.113E-04
-.716E+02 -.908E+02 -.368E+02 0.781E+02 0.957E+02 0.383E+02 -.650E+01 -.490E+01 -.146E+01 0.520E-04 0.233E-05 0.125E-04
-.721E+02 -.460E+02 0.702E+02 0.794E+02 0.473E+02 -.738E+02 -.732E+01 -.128E+01 0.358E+01 0.253E-04 -.367E-04 0.244E-04
0.308E+02 -.469E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.119E-04 -.239E-04 0.963E-05
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.241E+01 -.204E-06 0.452E-05 0.229E-04
0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.237E+02 0.820E+00 0.299E+01 -.288E+00 0.343E-04 0.230E-04 0.960E-06
0.304E+01 -.320E+01 -.555E+02 -.160E+01 0.419E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.329E-04 -.383E-05 -.522E-05
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.910E+00 -.779E+00 0.213E-04 0.571E-05 0.670E-04
0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.577E+01 0.204E+01 0.225E+01 -.631E+00 -.168E-05 0.338E-05 0.547E-04
-.340E+02 -.105E+02 0.612E+02 0.397E+02 0.138E+02 -.642E+02 -.566E+01 -.330E+01 0.300E+01 0.144E-03 0.106E-03 -.614E-04
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.236E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 -.157E-03 0.607E-04 -.774E-04
0.343E+02 -.776E+02 -.370E+02 -.344E+02 0.844E+02 0.397E+02 0.715E-01 -.674E+01 -.262E+01 0.138E-04 0.750E-04 0.113E-04
0.843E+02 0.425E+01 0.468E+02 -.892E+02 -.514E+01 -.520E+02 0.488E+01 0.892E+00 0.523E+01 -.521E-04 0.326E-05 -.804E-04
0.175E+02 -.343E+02 0.686E+02 -.202E+02 0.374E+02 -.717E+02 0.274E+01 -.306E+01 0.324E+01 -.175E-04 0.415E-04 0.837E-05
-.842E+02 -.470E+01 0.449E+02 0.893E+02 0.522E+01 -.464E+02 -.506E+01 -.529E+00 0.146E+01 -.202E-04 0.308E-04 0.158E-04
-.288E+02 0.102E+03 -.200E+02 0.282E+02 -.110E+03 0.181E+02 0.722E+00 0.776E+01 0.196E+01 -.130E-04 0.383E-04 0.188E-04
0.326E+02 -.107E+02 0.336E+02 -.353E+02 0.137E+02 -.371E+02 0.265E+01 -.316E+01 0.363E+01 0.106E-04 0.218E-04 0.175E-04
0.958E+01 -.908E+01 -.754E+02 -.992E+01 0.114E+02 0.802E+02 0.321E+00 -.239E+01 -.480E+01 -.773E-06 0.216E-04 0.196E-05
0.421E+02 0.648E+02 -.214E+02 -.446E+02 -.695E+02 0.217E+02 0.258E+01 0.469E+01 -.253E+00 0.658E-05 0.402E-04 0.141E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.519E+01 0.333E+00 -.198E-05 0.204E-04 0.138E-04
0.355E+02 -.646E+01 0.689E+02 -.369E+02 0.878E+01 -.735E+02 0.143E+01 -.233E+01 0.460E+01 -.721E-05 0.398E-04 0.697E-06
0.569E+02 0.533E+01 -.224E+02 -.599E+02 -.311E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 -.833E-05 0.371E-04 0.264E-04
-.230E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.838E+00 0.825E+01 0.976E-01 -.747E-05 0.359E-05 0.137E-04
0.153E+02 0.306E+02 0.111E+03 -.185E+02 -.314E+02 -.119E+03 0.317E+01 0.802E+00 0.764E+01 -.179E-04 0.202E-04 -.476E-05
-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.426E+02 -.137E+01 0.126E+01 -.249E+01 -.183E-04 0.199E-04 0.333E-05
-.705E+02 0.146E+01 0.336E+02 0.725E+02 -.148E+01 -.360E+02 -.197E+01 0.977E-02 0.238E+01 -.386E-04 0.331E-04 0.995E-05
0.112E+02 -.523E+02 -.264E+02 -.128E+02 0.548E+02 0.267E+02 0.170E+01 -.254E+01 -.248E+00 -.297E-04 -.211E-05 -.152E-04
0.566E+00 0.133E+02 -.523E+02 -.158E+01 -.155E+02 0.542E+02 0.105E+01 0.220E+01 -.192E+01 -.295E-04 0.224E-05 -.199E-04
0.252E+02 -.370E+02 0.165E+01 -.282E+02 0.370E+02 -.142E+01 0.298E+01 0.349E-02 -.214E+00 0.297E-04 -.135E-04 -.444E-05
-.230E+02 -.653E+02 0.828E+00 0.240E+02 0.681E+02 -.281E+00 -.103E+01 -.286E+01 -.516E+00 -.252E-04 -.580E-04 -.180E-05
0.184E+02 0.313E+02 0.667E+02 -.218E+02 -.365E+02 -.699E+02 0.351E+01 0.528E+01 0.325E+01 0.384E-04 0.934E-04 0.715E-04
-.896E+02 -.257E+02 0.535E+02 0.960E+02 0.263E+02 -.561E+02 -.658E+01 -.613E+00 0.261E+01 -.141E-03 -.213E-04 0.689E-04
-.791E+02 0.417E+02 -.378E+02 0.838E+02 -.471E+02 0.398E+02 -.454E+01 0.531E+01 -.199E+01 -.955E-05 0.253E-04 -.907E-05
-.678E+02 -.732E+02 0.139E+02 0.715E+02 0.789E+02 -.168E+02 -.360E+01 -.562E+01 0.284E+01 -.139E-04 -.192E-04 0.161E-04
-----------------------------------------------------------------------------------------------
-.406E+02 0.227E+02 0.912E+02 0.341E-12 -.369E-12 -.153E-12 0.406E+02 -.227E+02 -.912E+02 -.130E-04 0.248E-02 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80910 10.61641 6.34834 -0.033016 0.064071 -0.024533
11.19421 8.42813 8.54606 -0.004883 0.010354 -0.007551
13.90330 10.38105 6.17626 0.049156 -0.009303 0.000114
17.45079 7.04217 4.62736 0.022735 -0.009251 0.042522
15.57279 7.79235 6.95950 0.027861 -0.055549 -0.092398
15.13692 5.05239 4.00583 0.000324 0.001278 -0.002647
10.24442 9.94904 8.01684 0.023029 0.022413 -0.048285
12.43968 11.50969 6.26955 -0.083071 0.078577 0.006636
7.08795 9.61858 8.35423 -0.018060 0.057743 -0.008036
5.41869 7.95979 10.20404 0.006582 -0.023341 0.024507
6.96582 6.64542 7.86585 0.009813 -0.029636 0.008281
17.33773 7.68321 6.39873 0.092579 -0.039191 0.008179
16.96400 5.26328 4.35803 0.023707 0.031402 0.001874
19.28890 10.11187 6.88899 -0.121461 -0.014309 -0.079046
19.02313 12.29044 8.95281 -0.219480 -0.120010 -0.168053
18.10619 12.80789 6.11366 0.038191 0.006763 -0.270929
10.34326 11.15376 9.14447 -0.001812 0.008058 0.021893
8.65684 9.50821 7.89625 0.040158 -0.006578 -0.002172
12.50430 12.36187 7.71914 -0.043044 0.090504 -0.100379
12.44951 12.51700 4.94289 -0.033484 0.038673 0.082510
18.22787 6.71659 7.40681 0.078432 -0.011205 -0.112784
17.97362 9.20901 6.45899 0.058499 -0.050740 0.079212
17.41717 4.49172 5.77451 -0.011043 -0.007736 0.000160
17.85409 4.52294 3.16058 0.007238 -0.027483 -0.008424
6.49864 8.04508 8.82589 -0.005427 -0.009580 -0.000097
7.00240 6.89455 6.16234 -0.004805 0.011513 0.002295
3.99317 8.92617 10.09701 0.001600 0.007042 -0.003555
18.82017 11.73335 7.29113 0.113064 -0.020479 0.294591
18.44138 12.41942 4.46795 0.006509 -0.044047 -0.047884
20.60573 12.68687 9.49961 -0.077021 -0.004027 0.007641
10.80778 9.80481 5.59903 0.014809 0.049693 0.012131
10.04896 11.34727 6.01725 -0.057446 -0.040767 0.002305
11.05711 11.79666 8.94846 -0.003362 0.004719 0.001934
11.09424 7.60771 7.81918 -0.001791 0.000799 -0.002949
10.81462 8.06624 9.51356 -0.002792 0.003435 0.003484
12.26589 8.64654 8.67018 -0.001001 -0.001307 -0.001342
14.88426 10.89010 6.18195 -0.152687 -0.004863 -0.011356
13.85082 9.74029 5.27753 -0.012496 0.109528 0.107500
13.87300 9.72903 7.06159 0.014406 0.060682 -0.097544
13.27803 12.92925 7.86805 -0.024811 0.017169 0.025035
13.32462 12.65052 4.54310 -0.059391 0.062250 -0.037525
6.91442 10.53248 9.52446 -0.002970 -0.010649 -0.005738
6.32249 10.15097 7.18840 0.000884 -0.008867 0.007146
5.03167 6.52518 10.32735 0.003365 0.013293 0.000833
6.10990 8.44693 11.43235 0.006735 0.003539 -0.005501
8.34400 6.21110 8.23949 -0.010864 0.005902 -0.003134
5.97214 5.57656 8.17136 0.003288 0.008540 -0.005744
7.79600 7.37317 5.74307 0.003137 0.000166 -0.004778
6.14823 7.10740 5.65237 -0.008026 0.004352 -0.007437
3.98734 9.87832 10.45245 0.003063 0.008552 0.003438
3.31265 8.80660 9.35109 -0.006360 -0.003193 -0.004969
16.86220 7.68255 3.94561 0.024991 -0.005299 0.071208
18.50790 7.14715 4.32678 0.013498 -0.018225 -0.034192
18.12313 5.77666 7.14888 0.086857 -0.052903 0.047922
15.04876 8.41638 6.22904 -0.041163 -0.127176 0.066203
15.50410 8.28474 7.94166 -0.019838 -0.072131 -0.019868
15.05203 6.82390 7.00357 0.144389 -0.040843 0.066292
14.85960 3.98963 3.93717 0.000382 -0.008463 -0.000270
14.85761 5.53439 3.05528 -0.005627 -0.001011 0.002796
14.52497 5.50825 4.79863 0.001443 0.000098 0.002295
17.50483 3.52564 5.74009 0.003799 -0.008658 0.002595
17.45886 4.44352 2.27953 -0.003705 -0.005365 -0.013274
19.94965 9.53823 8.09684 0.013771 -0.009746 0.030478
20.23878 10.10567 5.73867 0.002961 -0.011437 -0.005973
18.19362 13.52966 9.04621 0.026050 0.004664 0.014830
18.52754 11.22717 9.87316 0.030830 0.024007 0.007293
16.61345 12.79252 6.22224 -0.029117 0.002136 0.019116
18.61510 14.18455 6.37798 0.000706 0.014509 0.031314
17.94644 11.65365 4.01125 0.059830 0.082197 0.065737
19.39069 12.49514 4.10089 -0.127633 -0.016429 0.059012
21.24378 11.94285 9.76178 0.092520 -0.093935 0.047133
21.11197 13.46494 9.09014 0.076492 0.115113 -0.040077
-----------------------------------------------------------------------------------
total drift: -0.001035 0.039836 -0.007027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2997714479 eV
energy without entropy= -383.3522005697 energy(sigma->0) = -383.31724782
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.674 1.510 0.017 2.201
4 0.671 1.491 0.013 2.175
5 0.674 1.515 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.674 0.967 0.320 1.960
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.961 0.335 1.964
13 0.672 0.959 0.318 1.950
14 0.674 0.965 0.271 1.909
15 0.678 0.980 0.236 1.894
16 0.679 0.980 0.241 1.899
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.947 0.010 4.200
20 1.247 2.939 0.011 4.197
21 1.246 2.944 0.011 4.201
22 1.236 2.969 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.236 0.014 3.210
30 0.965 2.237 0.014 3.216
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 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 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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): 313.960
User time (sec): 308.993
System time (sec): 4.967
Elapsed time (sec): 314.088
Maximum memory used (kb): 2943688.
Average memory used (kb): N/A
Minor page faults: 251389
Major page faults: 0
Voluntary context switches: 3430