./iterations/neb0_image07_iter5_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:23:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.464 0.516 0.413- 39 1.10 37 1.10 38 1.11 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.518 0.393 0.462- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.573 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.86 4 1.89
13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.74 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 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.491 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.485 0.352- 3 1.11
39 0.465 0.482 0.470- 3 1.10
40 0.442 0.647 0.524- 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 0.167 0.327 0.688- 10 1.49
45 0.203 0.423 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 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.383 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.499 0.426 0.418- 5 1.09
56 0.516 0.415 0.530- 5 1.11
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.426- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.596 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360353340 0.530938130 0.423235920
0.372939270 0.421963750 0.569691440
0.464186520 0.516361360 0.412780670
0.581633030 0.351739860 0.308636680
0.517925370 0.393326670 0.462105820
0.504776070 0.252037810 0.267082280
0.341261540 0.497931770 0.534315200
0.415511430 0.573283300 0.418956710
0.236029810 0.481521640 0.556979820
0.180366680 0.398514460 0.680210830
0.231998450 0.332840220 0.524422670
0.576802430 0.385090660 0.425775030
0.565675280 0.262629650 0.290719480
0.643250610 0.505119160 0.459331000
0.634199260 0.613925560 0.596895440
0.603839550 0.639910330 0.407386330
0.344544680 0.558208390 0.609543520
0.288399760 0.475965190 0.526349570
0.417178180 0.617453730 0.514160720
0.415862830 0.623985760 0.331194100
0.605548600 0.336208410 0.493632830
0.599499150 0.460394800 0.430600430
0.580937080 0.224005370 0.384982120
0.595381760 0.225639620 0.210838980
0.216402100 0.402841730 0.588395410
0.233223250 0.345203270 0.410840520
0.132855080 0.446830520 0.673071530
0.627650130 0.586241070 0.486048080
0.614864380 0.620797060 0.297246240
0.686934030 0.633593840 0.632835220
0.359885430 0.490503780 0.373197090
0.335408090 0.568101720 0.401236830
0.368328500 0.590350080 0.596496510
0.369610510 0.380970350 0.521189220
0.360260240 0.403910650 0.634187360
0.408649290 0.432943500 0.577979990
0.496399420 0.543094670 0.412057770
0.463100400 0.485073410 0.351821480
0.465277130 0.482080220 0.470022020
0.442430870 0.646793080 0.524416840
0.444237840 0.632773740 0.302517090
0.230263910 0.527210790 0.634969100
0.210527250 0.508112490 0.479255140
0.167474200 0.326787640 0.688379140
0.203400990 0.422831950 0.762144810
0.277928550 0.311138970 0.549360820
0.198870500 0.279413290 0.544737640
0.259653860 0.369199260 0.382903980
0.204746250 0.355866040 0.376840880
0.132662640 0.494414830 0.696838510
0.110183960 0.440884290 0.623294720
0.562211140 0.383486430 0.262670170
0.616953740 0.356864210 0.289038790
0.603925920 0.289085470 0.476161260
0.499075460 0.425838170 0.417929150
0.516407650 0.415417190 0.529705740
0.500850050 0.344929060 0.464684870
0.495440940 0.198923250 0.262435150
0.495539730 0.276199510 0.203712990
0.484354100 0.274942280 0.319824440
0.583621770 0.175656060 0.382747020
0.582183690 0.221623530 0.152106150
0.665231150 0.476366670 0.539920320
0.674951680 0.504755670 0.382635320
0.606682950 0.676046230 0.603434500
0.617832390 0.560871010 0.658638630
0.554095060 0.638994130 0.415014170
0.620770060 0.708680940 0.425513550
0.598561400 0.582091940 0.267712290
0.646544600 0.624176650 0.273444180
0.708343080 0.596499560 0.650850420
0.703925960 0.672720520 0.605795600
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)
0.36035334 0.53093813 0.42323592
0.37293927 0.42196375 0.56969144
0.46418652 0.51636136 0.41278067
0.58163303 0.35173986 0.30863668
0.51792537 0.39332667 0.46210582
0.50477607 0.25203781 0.26708228
0.34126154 0.49793177 0.53431520
0.41551143 0.57328330 0.41895671
0.23602981 0.48152164 0.55697982
0.18036668 0.39851446 0.68021083
0.23199845 0.33284022 0.52442267
0.57680243 0.38509066 0.42577503
0.56567528 0.26262965 0.29071948
0.64325061 0.50511916 0.45933100
0.63419926 0.61392556 0.59689544
0.60383955 0.63991033 0.40738633
0.34454468 0.55820839 0.60954352
0.28839976 0.47596519 0.52634957
0.41717818 0.61745373 0.51416072
0.41586283 0.62398576 0.33119410
0.60554860 0.33620841 0.49363283
0.59949915 0.46039480 0.43060043
0.58093708 0.22400537 0.38498212
0.59538176 0.22563962 0.21083898
0.21640210 0.40284173 0.58839541
0.23322325 0.34520327 0.41084052
0.13285508 0.44683052 0.67307153
0.62765013 0.58624107 0.48604808
0.61486438 0.62079706 0.29724624
0.68693403 0.63359384 0.63283522
0.35988543 0.49050378 0.37319709
0.33540809 0.56810172 0.40123683
0.36832850 0.59035008 0.59649651
0.36961051 0.38097035 0.52118922
0.36026024 0.40391065 0.63418736
0.40864929 0.43294350 0.57797999
0.49639942 0.54309467 0.41205777
0.46310040 0.48507341 0.35182148
0.46527713 0.48208022 0.47002202
0.44243087 0.64679308 0.52441684
0.44423784 0.63277374 0.30251709
0.23026391 0.52721079 0.63496910
0.21052725 0.50811249 0.47925514
0.16747420 0.32678764 0.68837914
0.20340099 0.42283195 0.76214481
0.27792855 0.31113897 0.54936082
0.19887050 0.27941329 0.54473764
0.25965386 0.36919926 0.38290398
0.20474625 0.35586604 0.37684088
0.13266264 0.49441483 0.69683851
0.11018396 0.44088429 0.62329472
0.56221114 0.38348643 0.26267017
0.61695374 0.35686421 0.28903879
0.60392592 0.28908547 0.47616126
0.49907546 0.42583817 0.41792915
0.51640765 0.41541719 0.52970574
0.50085005 0.34492906 0.46468487
0.49544094 0.19892325 0.26243515
0.49553973 0.27619951 0.20371299
0.48435410 0.27494228 0.31982444
0.58362177 0.17565606 0.38274702
0.58218369 0.22162353 0.15210615
0.66523115 0.47636667 0.53992032
0.67495168 0.50475567 0.38263532
0.60668295 0.67604623 0.60343450
0.61783239 0.56087101 0.65863863
0.55409506 0.63899413 0.41501417
0.62077006 0.70868094 0.42551355
0.59856140 0.58209194 0.26771229
0.64654460 0.62417665 0.27344418
0.70834308 0.59649956 0.65085042
0.70392596 0.67272052 0.60579560
position of ions in cartesian coordinates (Angst):
10.81060020 10.61876260 6.34853880
11.18817810 8.43927500 8.54537160
13.92559560 10.32722720 6.19171005
17.44899090 7.03479720 4.62955020
15.53776110 7.86653340 6.93158730
15.14328210 5.04075620 4.00623420
10.23784620 9.95863540 8.01472800
12.46534290 11.46566600 6.28435065
7.08089430 9.63043280 8.35469730
5.41100040 7.97028920 10.20316245
6.95995350 6.65680440 7.86634005
17.30407290 7.70181320 6.38662545
16.97025840 5.25259300 4.36079220
19.29751830 10.10238320 6.88996500
19.02597780 12.27851120 8.95343160
18.11518650 12.79820660 6.11079495
10.33634040 11.16416780 9.14315280
8.65199280 9.51930380 7.89524355
12.51534540 12.34907460 7.71241080
12.47588490 12.47971520 4.96791150
18.16645800 6.72416820 7.40449245
17.98497450 9.20789600 6.45900645
17.42811240 4.48010740 5.77473180
17.86145280 4.51279240 3.16258470
6.49206300 8.05683460 8.82593115
6.99669750 6.90406540 6.16260780
3.98565240 8.93661040 10.09607295
18.82950390 11.72482140 7.29072120
18.44593140 12.41594120 4.45869360
20.60802090 12.67187680 9.49252830
10.79656290 9.81007560 5.59795635
10.06224270 11.36203440 6.01855245
11.04985500 11.80700160 8.94744765
11.08831530 7.61940700 7.81783830
10.80780720 8.07821300 9.51281040
12.25947870 8.65887000 8.66969985
14.89198260 10.86189340 6.18086655
13.89301200 9.70146820 5.27732220
13.95831390 9.64160440 7.05033030
13.27292610 12.93586160 7.86625260
13.32713520 12.65547480 4.53775635
6.90791730 10.54421580 9.52453650
6.31581750 10.16224980 7.18882710
5.02422600 6.53575280 10.32568710
6.10202970 8.45663900 11.43217215
8.33785650 6.22277940 8.24041230
5.96611500 5.58826580 8.17106460
7.78961580 7.38398520 5.74355970
6.14238750 7.11732080 5.65261320
3.97987920 9.88829660 10.45257765
3.30551880 8.81768580 9.34942080
16.86633420 7.66972860 3.94005255
18.50861220 7.13728420 4.33558185
18.11777760 5.78170940 7.14241890
14.97226380 8.51676340 6.26893725
15.49222950 8.30834380 7.94558610
15.02550150 6.89858120 6.97027305
14.86322820 3.97846500 3.93652725
14.86619190 5.52399020 3.05569485
14.53062300 5.49884560 4.79736660
17.50865310 3.51312120 5.74120530
17.46551070 4.43247060 2.28159225
19.95693450 9.52733340 8.09880480
20.24855040 10.09511340 5.73952980
18.20048850 13.52092460 9.05151750
18.53497170 11.21742020 9.87957945
16.62285180 12.77988260 6.22521255
18.62310180 14.17361880 6.38270325
17.95684200 11.64183880 4.01568435
19.39633800 12.48353300 4.10166270
21.25029240 11.92999120 9.76275630
21.11777880 13.45441040 9.08693400
--------------------------------------------------------------------------------------------------------
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 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2415
Maximum index for augmentation-charges 4247 (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) : 0.1507504E+04 (-0.4356175E+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 = 15518.41178115
-Hartree energ DENC = -21034.31185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16707562
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00510070
eigenvalues EBANDS = -1046.60755770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.50429903 eV
energy without entropy = 1507.50939972 energy(sigma->0) = 1507.50599926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258003E+04 (-0.1183047E+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 = 15518.41178115
-Hartree energ DENC = -21034.31185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16707562
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04980948
eigenvalues EBANDS = -2304.66549799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.50126891 eV
energy without entropy = 249.45145943 energy(sigma->0) = 249.48466575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6052237E+03 (-0.6012557E+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 = 15518.41178115
-Hartree energ DENC = -21034.31185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16707562
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03453891
eigenvalues EBANDS = -2909.87393403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.72243770 eV
energy without entropy = -355.75697661 energy(sigma->0) = -355.73395067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7710739E+02 (-0.7678031E+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 = 15518.41178115
-Hartree energ DENC = -21034.31185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16707562
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046206
eigenvalues EBANDS = -2986.97725076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.82983128 eV
energy without entropy = -432.86029333 energy(sigma->0) = -432.83998529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1809562E+01 (-0.1806536E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2867915 magnetization
Broyden mixing:
rms(total) = 0.42646E+01 rms(broyden)= 0.42621E+01
rms(prec ) = 0.44243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21034.31185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16707562
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062076
eigenvalues EBANDS = -2988.78697136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63939318 eV
energy without entropy = -434.67001394 energy(sigma->0) = -434.64960010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4594147E+02 (-0.1488746E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3999747 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20837E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21460.18788836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.43975400
PAW double counting = 10136.87817074 -9991.39052650
entropy T*S EENTRO = 0.04444370
eigenvalues EBANDS = -2537.13536118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69792086 eV
energy without entropy = -388.74236456 energy(sigma->0) = -388.71273543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3504649E+01 (-0.1275262E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1045017 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21601.36287009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.67406991
PAW double counting = 15068.01586725 -14923.26123708
entropy T*S EENTRO = 0.04615774
eigenvalues EBANDS = -2399.95874635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19327188 eV
energy without entropy = -385.23942961 energy(sigma->0) = -385.20865779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410030E+01 (-0.2730962E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1984275 magnetization
Broyden mixing:
rms(total) = 0.43054E+00 rms(broyden)= 0.43047E+00
rms(prec ) = 0.44883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2563 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21671.68102294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62656355
PAW double counting = 17302.66913506 -17158.13003051
entropy T*S EENTRO = 0.01749585
eigenvalues EBANDS = -2331.93886926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78324149 eV
energy without entropy = -383.80073735 energy(sigma->0) = -383.78907344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5669271E+00 (-0.6085522E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1703619 magnetization
Broyden mixing:
rms(total) = 0.10558E+00 rms(broyden)= 0.10548E+00
rms(prec ) = 0.12494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.2674 1.0402 1.0402 1.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21751.10474009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73990961
PAW double counting = 18964.77965553 -18820.53842854
entropy T*S EENTRO = 0.03647004
eigenvalues EBANDS = -2255.78266767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21631437 eV
energy without entropy = -383.25278441 energy(sigma->0) = -383.22847105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4221252E-01 (-0.4588566E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1567446 magnetization
Broyden mixing:
rms(total) = 0.11798E+00 rms(broyden)= 0.11770E+00
rms(prec ) = 0.13520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.2735 1.3009 1.0142 1.0142 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21774.40736940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38257053
PAW double counting = 19046.99766744 -18902.70933513
entropy T*S EENTRO = 0.03771777
eigenvalues EBANDS = -2233.12883980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17410185 eV
energy without entropy = -383.21181962 energy(sigma->0) = -383.18667444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2839909E-01 (-0.1721347E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1560951 magnetization
Broyden mixing:
rms(total) = 0.75165E-01 rms(broyden)= 0.74901E-01
rms(prec ) = 0.88448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.2766 1.3085 0.9564 0.9564 0.7118 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21778.64673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47056767
PAW double counting = 19052.81309894 -18908.50758065
entropy T*S EENTRO = 0.04325667
eigenvalues EBANDS = -2228.97179875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14570276 eV
energy without entropy = -383.18895943 energy(sigma->0) = -383.16012165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8209699E-02 (-0.5912458E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1556097 magnetization
Broyden mixing:
rms(total) = 0.56271E-01 rms(broyden)= 0.56181E-01
rms(prec ) = 0.70542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.1077 2.1077 1.0991 1.0991 0.6758 0.6758 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21785.37021446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60077261
PAW double counting = 19054.58562374 -18910.25493376
entropy T*S EENTRO = 0.04277782
eigenvalues EBANDS = -2222.39500576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13749306 eV
energy without entropy = -383.18027089 energy(sigma->0) = -383.15175234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1384017E-01 (-0.1008938E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1566911 magnetization
Broyden mixing:
rms(total) = 0.59149E-01 rms(broyden)= 0.58930E-01
rms(prec ) = 0.69494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.3514 2.3514 1.1311 1.1311 0.8728 0.7907 0.3800 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21803.79378328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90228529
PAW double counting = 19019.79836737 -18875.39691249
entropy T*S EENTRO = 0.04309250
eigenvalues EBANDS = -2204.33018903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12365290 eV
energy without entropy = -383.16674539 energy(sigma->0) = -383.13801706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8217282E-02 (-0.5555483E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1548640 magnetization
Broyden mixing:
rms(total) = 0.21781E-01 rms(broyden)= 0.21551E-01
rms(prec ) = 0.31937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.6931 2.6931 1.0579 1.0579 0.8869 0.8869 0.6635 0.4522 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21815.31674723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11976117
PAW double counting = 19021.63023363 -18877.20746063
entropy T*S EENTRO = 0.04261761
eigenvalues EBANDS = -2193.03732691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11543561 eV
energy without entropy = -383.15805322 energy(sigma->0) = -383.12964148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2321098E-02 (-0.9046125E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1526796 magnetization
Broyden mixing:
rms(total) = 0.20092E-01 rms(broyden)= 0.20069E-01
rms(prec ) = 0.26630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
3.0332 2.5518 1.0407 1.0407 1.1418 1.1418 0.9945 0.4788 0.4788 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21826.75503294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30200197
PAW double counting = 19007.37456294 -18862.93207149
entropy T*S EENTRO = 0.04229836
eigenvalues EBANDS = -2181.80300229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11775671 eV
energy without entropy = -383.16005507 energy(sigma->0) = -383.13185616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9482294E-02 (-0.3623646E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1513284 magnetization
Broyden mixing:
rms(total) = 0.13366E-01 rms(broyden)= 0.13364E-01
rms(prec ) = 0.18745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
3.6023 2.5026 1.4438 1.4438 1.0252 1.0252 1.0425 0.9912 0.4967 0.4967
0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21834.08666564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37081631
PAW double counting = 18994.21285148 -18849.76520338
entropy T*S EENTRO = 0.04153695
eigenvalues EBANDS = -2174.55406147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12723901 eV
energy without entropy = -383.16877596 energy(sigma->0) = -383.14108466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1436314E-01 (-0.3813563E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1505449 magnetization
Broyden mixing:
rms(total) = 0.70797E-02 rms(broyden)= 0.70643E-02
rms(prec ) = 0.10229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
4.4214 2.5018 2.2778 0.9917 0.9917 1.1004 1.0725 1.0725 0.8997 0.4935
0.4935 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21843.97398896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45156628
PAW double counting = 18978.27444771 -18833.82228466
entropy T*S EENTRO = 0.04116870
eigenvalues EBANDS = -2164.76599796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14160214 eV
energy without entropy = -383.18277085 energy(sigma->0) = -383.15532505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7863252E-02 (-0.2151010E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1501705 magnetization
Broyden mixing:
rms(total) = 0.79787E-02 rms(broyden)= 0.79709E-02
rms(prec ) = 0.94361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
4.5672 2.4734 2.2994 1.1100 1.1100 1.1314 1.1314 1.0422 0.7866 0.7866
0.4901 0.4901 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21848.51612327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47937967
PAW double counting = 18973.35296586 -18828.90044041
entropy T*S EENTRO = 0.04072888
eigenvalues EBANDS = -2160.25946287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14946540 eV
energy without entropy = -383.19019428 energy(sigma->0) = -383.16304169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6537996E-02 (-0.5809399E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1502225 magnetization
Broyden mixing:
rms(total) = 0.53919E-02 rms(broyden)= 0.53885E-02
rms(prec ) = 0.66482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
5.3242 2.5098 2.5098 1.4229 1.4229 1.0994 1.0994 1.1204 0.8840 0.8840
0.8461 0.4916 0.4916 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21849.99633722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47871223
PAW double counting = 18976.69033868 -18832.23703430
entropy T*S EENTRO = 0.04083910
eigenvalues EBANDS = -2158.78600863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15600339 eV
energy without entropy = -383.19684250 energy(sigma->0) = -383.16961643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7677442E-02 (-0.5215919E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1503037 magnetization
Broyden mixing:
rms(total) = 0.29860E-02 rms(broyden)= 0.29843E-02
rms(prec ) = 0.37939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
6.6718 2.9087 2.2862 2.0862 1.2207 1.2207 1.0885 1.0885 0.9324 0.9324
0.8485 0.8485 0.4912 0.4912 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21852.18780200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48003821
PAW double counting = 18980.60540984 -18836.15061857
entropy T*S EENTRO = 0.04067531
eigenvalues EBANDS = -2156.60487035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16368084 eV
energy without entropy = -383.20435614 energy(sigma->0) = -383.17723927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4358182E-02 (-0.2102052E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1504735 magnetization
Broyden mixing:
rms(total) = 0.23812E-02 rms(broyden)= 0.23785E-02
rms(prec ) = 0.28153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
6.9457 3.0868 2.2585 2.2585 1.2640 1.2640 1.1651 1.1651 0.9071 0.9071
0.9544 0.9544 0.8286 0.4912 0.4912 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.13637751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47413067
PAW double counting = 18980.36319413 -18835.90696570
entropy T*S EENTRO = 0.04055605
eigenvalues EBANDS = -2155.65606341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16803902 eV
energy without entropy = -383.20859506 energy(sigma->0) = -383.18155770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2756546E-02 (-0.1953536E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1503508 magnetization
Broyden mixing:
rms(total) = 0.15576E-02 rms(broyden)= 0.15533E-02
rms(prec ) = 0.18703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6197
7.3443 3.5677 2.2665 2.2665 1.4681 1.4681 1.1467 1.1467 1.0201 1.0201
0.8650 0.8650 0.9330 0.8351 0.4912 0.4912 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.33162694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47039995
PAW double counting = 18981.55310323 -18837.09710616
entropy T*S EENTRO = 0.04042301
eigenvalues EBANDS = -2155.45947541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17079556 eV
energy without entropy = -383.21121858 energy(sigma->0) = -383.18426990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1680004E-02 (-0.7591321E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1501683 magnetization
Broyden mixing:
rms(total) = 0.92974E-03 rms(broyden)= 0.92920E-03
rms(prec ) = 0.11445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
7.7459 3.8600 2.2823 2.2823 1.5336 1.5336 1.1580 1.1580 1.0717 1.0717
0.8975 0.8975 0.8780 0.8780 0.8646 0.4912 0.4912 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.47031677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46765892
PAW double counting = 18982.36738277 -18837.91174103
entropy T*S EENTRO = 0.04038864
eigenvalues EBANDS = -2155.31933483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17247557 eV
energy without entropy = -383.21286420 energy(sigma->0) = -383.18593845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8538851E-03 (-0.3627299E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1502116 magnetization
Broyden mixing:
rms(total) = 0.77723E-03 rms(broyden)= 0.77656E-03
rms(prec ) = 0.92257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
8.0614 4.2435 2.3742 2.3742 1.3794 1.3794 1.5447 1.2431 1.2431 1.0222
1.0222 0.8646 0.8646 0.3402 0.4912 0.4912 0.9224 0.9224 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.50166487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46549821
PAW double counting = 18982.20660480 -18837.75072726
entropy T*S EENTRO = 0.04032486
eigenvalues EBANDS = -2155.28685194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17332945 eV
energy without entropy = -383.21365431 energy(sigma->0) = -383.18677107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5454055E-03 (-0.2192209E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1502369 magnetization
Broyden mixing:
rms(total) = 0.44386E-03 rms(broyden)= 0.44252E-03
rms(prec ) = 0.54250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
8.4714 4.9058 2.5998 2.5998 1.5453 1.5453 1.4793 1.2359 1.2359 1.0857
1.0857 1.0159 1.0159 0.8939 0.8939 0.3402 0.4912 0.4912 0.8298 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.48858913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46446944
PAW double counting = 18982.48150208 -18838.02555580
entropy T*S EENTRO = 0.04031475
eigenvalues EBANDS = -2155.29950294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17387486 eV
energy without entropy = -383.21418960 energy(sigma->0) = -383.18731311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3138886E-03 (-0.1567408E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1502340 magnetization
Broyden mixing:
rms(total) = 0.44258E-03 rms(broyden)= 0.44223E-03
rms(prec ) = 0.49461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
8.6456 5.2051 2.8337 2.5769 1.9753 1.4991 1.4991 1.3426 1.1742 1.1742
1.0660 1.0660 0.8795 0.8795 0.3402 0.4912 0.4912 0.9630 0.9630 0.8439
0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.47881613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46395278
PAW double counting = 18982.39351951 -18837.93755757
entropy T*S EENTRO = 0.04030214
eigenvalues EBANDS = -2155.30907622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17418875 eV
energy without entropy = -383.21449088 energy(sigma->0) = -383.18762279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1140000E-03 (-0.4500616E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1502155 magnetization
Broyden mixing:
rms(total) = 0.20514E-03 rms(broyden)= 0.20492E-03
rms(prec ) = 0.25057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
8.6680 5.4452 2.8626 2.6050 1.6177 1.6177 1.6803 1.6803 1.0593 1.0593
1.1155 1.1155 0.8875 0.8875 0.3402 0.4912 0.4912 1.0745 1.0745 0.8469
0.8238 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.47575915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46409351
PAW double counting = 18982.12935649 -18837.67352704
entropy T*S EENTRO = 0.04028312
eigenvalues EBANDS = -2155.31223641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17430275 eV
energy without entropy = -383.21458586 energy(sigma->0) = -383.18773045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5180611E-04 (-0.3359242E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1501980 magnetization
Broyden mixing:
rms(total) = 0.22804E-03 rms(broyden)= 0.22780E-03
rms(prec ) = 0.25625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
8.6765 5.5579 2.9558 2.4882 2.0297 2.0297 1.4677 1.4677 1.2491 1.1553
1.1553 1.1056 1.1056 0.8812 0.8812 0.3402 0.4912 0.4912 0.9169 0.9169
0.9464 0.8235 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.47144898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46406547
PAW double counting = 18982.03125476 -18837.57548125
entropy T*S EENTRO = 0.04026400
eigenvalues EBANDS = -2155.31649530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17435455 eV
energy without entropy = -383.21461856 energy(sigma->0) = -383.18777589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3380948E-04 (-0.1354076E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1501966 magnetization
Broyden mixing:
rms(total) = 0.12053E-03 rms(broyden)= 0.12017E-03
rms(prec ) = 0.14424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
8.9844 5.9710 3.8582 2.5090 2.5090 2.1658 1.6144 1.6144 1.1996 1.1996
1.0765 1.0765 1.0899 1.0899 0.8847 0.8847 0.3402 0.4912 0.4912 1.0890
0.9040 0.9040 0.8709 0.7573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.46896962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46410957
PAW double counting = 18982.01761897 -18837.56183126
entropy T*S EENTRO = 0.04025977
eigenvalues EBANDS = -2155.31906253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17438836 eV
energy without entropy = -383.21464813 energy(sigma->0) = -383.18780828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3927859E-04 (-0.2874756E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1502286 magnetization
Broyden mixing:
rms(total) = 0.18977E-03 rms(broyden)= 0.18957E-03
rms(prec ) = 0.20193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
9.0374 5.9712 3.8751 2.4777 2.4777 2.0266 1.5385 1.5385 1.3047 1.3047
1.0922 1.0922 0.8843 0.8843 1.0900 1.0900 0.3402 0.4912 0.4912 0.9806
0.9021 0.9021 0.8434 0.7438 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.46164114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46398995
PAW double counting = 18981.82000747 -18837.36417113
entropy T*S EENTRO = 0.04024663
eigenvalues EBANDS = -2155.32634617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17442764 eV
energy without entropy = -383.21467427 energy(sigma->0) = -383.18784318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1136261E-05 (-0.5966808E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1502286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.41178115
-Hartree energ DENC = -21853.46180242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46404913
PAW double counting = 18981.83243234 -18837.37660679
entropy T*S EENTRO = 0.04024345
eigenvalues EBANDS = -2155.32623122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17442878 eV
energy without entropy = -383.21467222 energy(sigma->0) = -383.18784326
--------------------------------------------------------------------------------------------------------
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 -57.5997 2 -57.5375 3 -57.9188 4 -57.7026 5 -57.5052
6 -58.0411 7 -93.1743 8 -93.4249 9 -93.3008 10 -93.0183
11 -92.9721 12 -93.2221 13 -93.6008 14 -93.2922 15 -93.0536
16 -93.1787 17 -79.4775 18 -79.9253 19 -80.3852 20 -80.1266
21 -79.5394 22 -79.9219 23 -80.5129 24 -80.2923 25 -72.1877
26 -72.3663 27 -72.5103 28 -72.1564 29 -72.6376 30 -72.4156
31 -41.7097 32 -41.6233 33 -43.5294 34 -41.3528 35 -41.2963
36 -41.3816 37 -41.7585 38 -41.8360 39 -41.7942 40 -44.7261
41 -44.5539 42 -40.0561 43 -39.9557 44 -40.0181 45 -40.0141
46 -39.9252 47 -40.0031 48 -43.0787 49 -43.0919 50 -43.2062
51 -43.2187 52 -41.8360 53 -41.7324 54 -43.6250 55 -41.6304
56 -41.4010 57 -41.4941 58 -41.8206 59 -41.8787 60 -41.8134
61 -44.8217 62 -44.7259 63 -40.0774 64 -40.0151 65 -40.1109
66 -40.0847 67 -40.1559 68 -40.1673 69 -43.3453 70 -43.3176
71 -43.1372 72 -43.1478
E-fermi : -5.3595 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0738 2.00000
2 -24.8981 2.00000
3 -24.5094 2.00000
4 -24.3918 2.00000
5 -24.2496 2.00000
6 -24.2135 2.00000
7 -23.7235 2.00000
8 -23.6874 2.00000
9 -20.8224 2.00000
10 -20.6960 2.00000
11 -20.5755 2.00000
12 -20.5102 2.00000
13 -19.8031 2.00000
14 -19.7481 2.00000
15 -17.4785 2.00000
16 -17.2910 2.00000
17 -16.9408 2.00000
18 -16.7190 2.00000
19 -16.4412 2.00000
20 -16.2858 2.00000
21 -13.7528 2.00000
22 -13.7341 2.00000
23 -13.4656 2.00000
24 -13.3281 2.00000
25 -13.0240 2.00000
26 -12.9841 2.00000
27 -12.5453 2.00000
28 -12.4225 2.00000
29 -12.3974 2.00000
30 -12.3401 2.00000
31 -11.8280 2.00000
32 -11.7657 2.00000
33 -11.7247 2.00000
34 -11.6197 2.00000
35 -11.5475 2.00000
36 -11.4872 2.00000
37 -10.7245 2.00000
38 -10.6619 2.00000
39 -10.4738 2.00000
40 -10.3214 2.00000
41 -10.1164 2.00000
42 -10.0461 2.00000
43 -9.8972 2.00000
44 -9.8467 2.00000
45 -9.8183 2.00000
46 -9.8139 2.00000
47 -9.7535 2.00000
48 -9.6653 2.00000
49 -9.5152 2.00000
50 -9.4857 2.00000
51 -9.4091 2.00000
52 -9.3602 2.00000
53 -9.2279 2.00000
54 -9.1754 2.00000
55 -9.1255 2.00000
56 -9.0893 2.00000
57 -8.8583 2.00000
58 -8.8185 2.00000
59 -8.7450 2.00000
60 -8.6679 2.00000
61 -8.6366 2.00000
62 -8.4641 2.00000
63 -8.3226 2.00000
64 -8.2631 2.00000
65 -8.2321 2.00000
66 -8.1480 2.00000
67 -8.0450 2.00000
68 -7.9746 2.00000
69 -7.8579 2.00000
70 -7.7825 2.00000
71 -7.7394 2.00000
72 -7.5717 2.00000
73 -7.4912 2.00000
74 -7.4119 2.00000
75 -7.3268 2.00000
76 -7.2633 2.00000
77 -7.2106 2.00000
78 -7.1452 2.00000
79 -7.0487 2.00000
80 -7.0274 2.00000
81 -6.8826 2.00000
82 -6.8323 2.00000
83 -6.7395 2.00000
84 -6.5737 2.00000
85 -6.2761 2.00000
86 -6.2699 2.00000
87 -6.0386 2.00002
88 -5.9972 2.00006
89 -5.8210 2.00523
90 -5.5846 2.06748
91 -5.5446 2.03119
92 -5.4930 1.89602
93 -0.9569 -0.00000
94 -0.6961 -0.00000
95 -0.5778 -0.00000
96 -0.4751 -0.00000
97 -0.3030 -0.00000
98 -0.2760 -0.00000
99 -0.1146 -0.00000
100 -0.0312 0.00000
101 0.0410 0.00000
102 0.1798 0.00000
103 0.2119 0.00000
104 0.2352 0.00000
105 0.2921 0.00000
106 0.3489 0.00000
107 0.4081 0.00000
108 0.4223 0.00000
109 0.4865 0.00000
110 0.5154 0.00000
111 0.5320 0.00000
112 0.5696 0.00000
113 0.6235 0.00000
114 0.6688 0.00000
115 0.7071 0.00000
116 0.7205 0.00000
117 0.7418 0.00000
118 0.7749 0.00000
119 0.8195 0.00000
120 0.8489 0.00000
121 0.8667 0.00000
122 0.8840 0.00000
123 0.9095 0.00000
124 0.9292 0.00000
125 0.9776 0.00000
126 1.0270 0.00000
127 1.0543 0.00000
128 1.0684 0.00000
129 1.0891 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.018 -0.193 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.012 0.155 0.085 -0.001 0.017 0.010
0.018 -0.012 1.592 -0.006 0.004 0.136 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.115 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3109.37493 5749.35842 6659.66615 1157.61117 1096.38104 -994.61974
Hartree 5165.33575 7776.12732 8911.98022 943.05747 933.96535 -949.18069
E(xc) -724.32677 -723.76515 -724.41006 0.59253 0.39745 0.01592
Local -10254.96820-15487.79601-17577.18765 -2058.75178 -2017.24295 1956.27327
n-local -63.03461 -63.77517 -66.38991 0.30753 0.49945 1.03021
augment 10.03324 9.31076 11.91836 -2.13594 -0.58369 -0.50015
Kinetic 2735.35187 2719.06464 2759.91711 -42.58570 -13.94569 -12.45505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4710435 -8.7124506 -11.7430443 -1.9047238 -0.5290347 0.5637646
in kB -1.6860323 -1.5509879 -2.0904933 -0.3390784 -0.0941786 0.1003612
external PRESSURE = -1.7758378 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
-----------------------------------------------------------------------------------------------
0.985E+02 -.177E+02 0.116E+03 -.971E+02 0.175E+02 -.112E+03 -.138E+01 0.170E+00 -.338E+01 0.356E-03 0.146E-03 0.171E-03
-.181E+02 0.129E+03 -.826E+02 0.164E+02 -.126E+03 0.818E+02 0.175E+01 -.248E+01 0.785E+00 0.277E-03 0.204E-03 0.152E-03
-.243E+02 -.679E+01 0.466E+02 0.219E+02 0.860E+01 -.460E+02 0.236E+01 -.169E+01 -.825E+00 0.180E-03 0.138E-03 0.548E-05
-.736E+02 -.429E+01 0.127E+03 0.725E+02 0.279E+01 -.124E+03 0.111E+01 0.150E+01 -.330E+01 0.249E-04 0.133E-03 0.227E-03
0.598E+02 0.615E+02 -.694E+02 -.571E+02 -.614E+02 0.683E+02 -.251E+01 -.421E+00 0.144E+01 0.237E-03 0.559E-04 0.598E-04
0.114E+03 0.962E+02 0.770E+02 -.111E+03 -.960E+02 -.761E+02 -.295E+01 -.197E+00 -.839E+00 0.222E-03 0.179E-03 0.173E-03
0.187E+02 0.213E+02 -.466E+01 -.151E+02 -.214E+02 0.459E+01 -.355E+01 0.154E+00 0.623E-01 0.789E-03 0.273E-03 0.201E-03
0.194E+02 -.313E+02 0.574E+02 -.185E+02 0.279E+02 -.584E+02 -.114E+01 0.361E+01 0.980E+00 0.245E-03 0.133E-03 0.113E-03
0.178E+03 -.127E+03 -.130E+02 -.181E+03 0.129E+03 0.136E+02 0.237E+01 -.203E+01 -.612E+00 -.332E-03 0.235E-03 0.405E-03
0.947E+02 0.766E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.393E+00 0.868E+00 -.221E+01 0.164E-03 0.110E-03 0.377E-04
0.659E+02 0.185E+03 -.168E+02 -.654E+02 -.187E+03 0.161E+02 -.539E+00 0.235E+01 0.696E+00 0.650E-04 0.388E-04 0.103E-02
-.138E+02 0.406E+02 0.820E+01 0.113E+02 -.432E+02 -.825E+01 0.272E+01 0.263E+01 0.269E-01 -.152E-03 -.263E-03 0.617E-04
0.789E+01 0.566E+02 0.794E+02 -.103E+02 -.546E+02 -.804E+02 0.245E+01 -.197E+01 0.924E+00 0.116E-03 0.104E-03 0.181E-03
-.238E+03 0.102E+02 -.194E+02 0.242E+03 -.103E+02 0.202E+02 -.330E+01 0.635E-01 -.835E+00 0.225E-03 0.445E-03 0.154E-04
-.176E+02 -.781E+02 -.134E+03 0.170E+02 0.787E+02 0.136E+03 0.604E+00 -.626E+00 -.251E+01 0.302E-03 -.281E-05 -.269E-03
-.140E+02 -.184E+03 0.195E+02 0.133E+02 0.185E+03 -.202E+02 0.712E+00 -.152E+01 0.610E+00 0.378E-04 -.303E-04 -.195E-03
0.119E+03 -.188E+03 -.280E+03 -.144E+03 0.186E+03 0.308E+03 0.251E+02 0.148E+01 -.286E+02 0.375E-03 -.811E-04 0.161E-04
0.153E+03 -.284E+01 0.463E+02 -.152E+03 -.710E+01 -.573E+02 -.993E+00 0.993E+01 0.110E+02 0.454E-03 0.524E-03 0.569E-03
0.381E+01 -.258E+03 -.166E+03 -.330E+02 0.250E+03 0.184E+03 0.292E+02 0.782E+01 -.172E+02 0.795E-04 -.157E-03 0.436E-04
0.945E+02 -.240E+03 0.246E+03 -.130E+03 0.252E+03 -.253E+03 0.354E+02 -.117E+02 0.719E+01 0.296E-03 -.818E-04 0.809E-04
-.235E+03 0.148E+03 -.256E+03 0.253E+03 -.131E+03 0.285E+03 -.179E+02 -.173E+02 -.290E+02 -.180E-03 0.174E-03 -.214E-04
-.113E+03 -.576E+02 0.229E+02 0.100E+03 0.684E+02 -.293E+02 0.123E+02 -.109E+02 0.639E+01 0.236E-03 0.108E-03 0.839E-04
-.103E+03 0.261E+03 -.138E+03 0.108E+03 -.237E+03 0.164E+03 -.481E+01 -.246E+02 -.251E+02 0.424E-04 0.402E-03 0.296E-03
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.334E+02 0.104E+02 -.143E+02 0.168E-04 0.236E-03 0.347E-03
0.134E+03 0.642E+02 -.548E+02 -.133E+03 -.658E+02 0.554E+02 -.262E+00 0.155E+01 -.624E+00 0.148E-04 0.354E-03 0.522E-03
0.108E+03 0.134E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.238E+01 0.153E+02 -.262E+01 -.391E-04 0.482E-03 0.177E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.325E+00 0.962E+01 -.931E+01 0.100E-03 0.201E-03 -.233E-03
-.117E+03 -.102E+03 -.421E+02 0.118E+03 0.103E+03 0.423E+02 -.651E+00 -.826E+00 -.915E-01 0.716E-04 0.600E-04 -.242E-03
-.867E+02 -.135E+03 0.180E+03 0.787E+02 0.149E+03 -.180E+03 0.796E+01 -.137E+02 0.530E-01 -.684E-04 0.111E-03 -.796E-04
-.178E+03 -.951E+02 -.126E+03 0.168E+03 0.989E+02 0.136E+03 0.102E+02 -.376E+01 -.106E+02 -.578E-03 -.154E-03 -.303E-03
0.225E+02 0.430E+02 0.691E+02 -.227E+02 -.469E+02 -.727E+02 0.121E+00 0.384E+01 0.360E+01 0.950E-04 0.473E-04 0.125E-04
0.672E+02 -.541E+02 0.447E+02 -.708E+02 0.577E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.995E-04 0.167E-04 0.252E-04
-.375E+02 -.854E+02 -.294E+02 0.433E+02 0.908E+02 0.280E+02 -.580E+01 -.539E+01 0.143E+01 0.528E-04 -.299E-04 -.115E-04
0.452E+01 0.729E+02 0.258E+02 -.501E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 0.971E-04 0.653E-04 0.716E-04
0.137E+02 0.445E+02 -.730E+02 -.155E+02 -.463E+02 0.777E+02 0.185E+01 0.179E+01 -.474E+01 0.889E-04 0.410E-04 0.109E-04
-.504E+02 0.162E+02 -.329E+02 0.556E+02 -.152E+02 0.336E+02 -.521E+01 -.102E+01 -.654E+00 0.151E-04 0.208E-04 0.299E-04
-.476E+02 -.376E+02 0.856E+01 0.522E+02 0.402E+02 -.857E+01 -.470E+01 -.253E+01 0.291E-01 0.241E-04 0.222E-04 -.166E-04
0.602E+01 0.298E+02 0.681E+02 -.628E+01 -.325E+02 -.723E+02 0.143E+00 0.295E+01 0.434E+01 0.500E-04 0.521E-04 -.189E-07
-.364E+00 0.288E+02 -.450E+02 0.330E+00 -.319E+02 0.492E+02 -.230E+00 0.344E+01 -.428E+01 0.442E-04 0.468E-04 -.114E-04
-.701E+02 -.928E+02 -.370E+02 0.765E+02 0.978E+02 0.385E+02 -.637E+01 -.508E+01 -.151E+01 -.619E-04 -.934E-04 -.268E-04
-.701E+02 -.495E+02 0.725E+02 0.773E+02 0.512E+02 -.764E+02 -.715E+01 -.165E+01 0.386E+01 0.404E-04 -.264E-04 0.251E-04
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.311E+00 -.192E+01 -.241E+01 0.233E-04 -.468E-05 0.154E-04
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.157E-04 0.562E-04 0.641E-04
0.331E+02 0.507E+02 -.233E+02 -.339E+02 -.537E+02 0.236E+02 0.820E+00 0.299E+01 -.286E+00 0.458E-04 0.563E-04 0.926E-05
0.305E+01 -.319E+01 -.555E+02 -.161E+01 0.418E+01 0.580E+02 -.144E+01 -.988E+00 -.256E+01 0.533E-04 0.128E-04 -.131E-04
-.175E+02 0.499E+02 -.141E+02 0.203E+02 -.508E+02 0.149E+02 -.284E+01 0.908E+00 -.780E+00 0.953E-04 -.656E-06 0.148E-03
0.403E+02 0.566E+02 -.514E+01 -.423E+02 -.589E+02 0.577E+01 0.205E+01 0.225E+01 -.628E+00 -.220E-04 -.977E-05 0.115E-03
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 0.377E-03 0.249E-03 -.182E-03
0.843E+02 0.141E+01 0.623E+02 -.903E+02 -.172E-02 -.660E+02 0.602E+01 -.140E+01 0.364E+01 -.381E-03 0.134E-03 -.213E-03
0.343E+02 -.776E+02 -.371E+02 -.344E+02 0.844E+02 0.397E+02 0.710E-01 -.674E+01 -.262E+01 0.121E-04 0.700E-04 -.105E-04
0.843E+02 0.419E+01 0.468E+02 -.891E+02 -.507E+01 -.520E+02 0.487E+01 0.886E+00 0.523E+01 -.403E-04 0.317E-04 -.588E-04
0.171E+02 -.339E+02 0.691E+02 -.198E+02 0.370E+02 -.724E+02 0.273E+01 -.305E+01 0.328E+01 0.614E-05 0.613E-04 0.160E-04
-.845E+02 -.435E+01 0.444E+02 0.896E+02 0.486E+01 -.458E+02 -.507E+01 -.513E+00 0.143E+01 -.182E-04 0.441E-04 0.368E-04
-.331E+02 0.102E+03 -.196E+02 0.328E+02 -.110E+03 0.176E+02 0.275E+00 0.781E+01 0.200E+01 -.221E-04 0.204E-04 0.141E-04
0.311E+02 -.897E+01 0.312E+02 -.338E+02 0.121E+02 -.348E+02 0.296E+01 -.340E+01 0.339E+01 0.684E-04 0.325E-05 0.315E-04
0.802E+01 -.659E+01 -.769E+02 -.818E+01 0.856E+01 0.815E+02 0.210E+00 -.208E+01 -.484E+01 0.375E-04 -.128E-04 -.205E-04
0.420E+02 0.654E+02 -.201E+02 -.446E+02 -.704E+02 0.204E+02 0.257E+01 0.475E+01 -.239E+00 0.728E-04 0.513E-04 0.297E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.339E+00 0.473E-04 0.231E-04 0.334E-04
0.353E+02 -.636E+01 0.690E+02 -.368E+02 0.870E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 0.354E-04 0.613E-04 0.814E-05
0.568E+02 0.545E+01 -.224E+02 -.598E+02 -.324E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 0.426E-04 0.482E-04 0.460E-04
-.225E+02 0.128E+03 -.136E+02 0.232E+02 -.136E+03 0.135E+02 -.777E+00 0.825E+01 0.881E-01 0.115E-05 0.849E-04 0.502E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.763E+01 0.221E-04 0.341E-04 0.691E-04
-.581E+02 0.212E+02 -.400E+02 0.595E+02 -.224E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 -.466E-04 0.559E-04 -.599E-04
-.707E+02 0.163E+01 0.335E+02 0.726E+02 -.165E+01 -.359E+02 -.197E+01 0.188E-01 0.237E+01 -.628E-04 0.726E-04 0.113E-04
0.111E+02 -.523E+02 -.265E+02 -.127E+02 0.549E+02 0.268E+02 0.168E+01 -.254E+01 -.267E+00 0.267E-04 -.604E-04 -.923E-04
0.405E+00 0.133E+02 -.524E+02 -.143E+01 -.154E+02 0.543E+02 0.103E+01 0.218E+01 -.194E+01 0.204E-04 0.215E-04 -.928E-04
0.251E+02 -.371E+02 0.156E+01 -.281E+02 0.371E+02 -.133E+01 0.298E+01 0.116E-01 -.239E+00 0.679E-04 0.675E-05 -.465E-04
-.230E+02 -.653E+02 0.692E+00 0.240E+02 0.682E+02 -.154E+00 -.103E+01 -.286E+01 -.548E+00 -.266E-04 -.824E-04 -.611E-04
0.180E+02 0.320E+02 0.662E+02 -.216E+02 -.374E+02 -.694E+02 0.352E+01 0.541E+01 0.319E+01 -.846E-06 0.388E-04 -.764E-05
-.901E+02 -.253E+02 0.532E+02 0.968E+02 0.259E+02 -.557E+02 -.669E+01 -.568E+00 0.258E+01 -.439E-04 0.873E-05 0.779E-05
-.792E+02 0.412E+02 -.382E+02 0.836E+02 -.464E+02 0.402E+02 -.451E+01 0.521E+01 -.201E+01 -.290E-03 0.203E-03 -.156E-03
-.679E+02 -.731E+02 0.135E+02 0.714E+02 0.787E+02 -.162E+02 -.357E+01 -.556E+01 0.276E+01 -.254E-03 -.289E-03 0.482E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.221E+02 0.923E+02 0.227E-12 0.497E-12 -.327E-12 0.431E+02 -.220E+02 -.923E+02 0.395E-02 0.523E-02 0.347E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81060 10.61876 6.34854 -0.005523 0.002582 0.005620
11.18818 8.43928 8.54537 -0.004679 0.000670 0.001392
13.92560 10.32723 6.19171 -0.020756 0.119537 -0.160491
17.44899 7.03480 4.62955 -0.003864 -0.005855 0.007939
15.53776 7.86653 6.93159 0.246785 -0.274327 0.342139
15.14328 5.04076 4.00623 0.001406 -0.004970 0.002590
10.23785 9.95864 8.01473 0.030790 0.009158 -0.004308
12.46534 11.46567 6.28435 -0.191067 0.197131 -0.013506
7.08089 9.63043 8.35470 0.019620 0.010627 -0.009112
5.41100 7.97029 10.20316 0.000231 -0.003555 0.009914
6.95995 6.65680 7.86634 0.002771 -0.010396 -0.001137
17.30407 7.70181 6.38663 0.188711 -0.002335 -0.025400
16.97026 5.25259 4.36079 0.001794 0.014107 -0.007716
19.29752 10.10238 6.88996 -0.010947 0.010986 -0.028501
19.02598 12.27851 8.95343 -0.075851 -0.030862 -0.090708
18.11519 12.79821 6.11079 -0.017381 -0.008908 -0.096164
10.33634 11.16417 9.14315 -0.000528 0.001894 0.003466
8.65199 9.51930 7.89524 -0.051438 -0.004651 0.006490
12.51535 12.34907 7.71241 -0.004573 0.022791 0.029375
12.47588 12.47972 4.96791 -0.039552 0.070990 -0.068305
18.16646 6.72417 7.40449 0.082311 -0.026036 0.020859
17.98497 9.20790 6.45901 -0.070408 -0.085545 -0.009005
17.42811 4.48011 5.77473 -0.012823 -0.005783 0.002570
17.86145 4.51279 3.16258 -0.005227 -0.003265 -0.005367
6.49206 8.05683 8.82593 -0.000114 -0.010584 -0.002404
6.99670 6.90407 6.16261 -0.005031 0.006008 -0.005820
3.98565 8.93661 10.09607 -0.003517 0.001478 -0.002855
18.82950 11.72482 7.29072 0.036078 -0.028260 0.138329
18.44593 12.41594 4.45869 -0.023037 0.016742 0.116324
20.60802 12.67188 9.49253 0.122986 0.037394 0.040075
10.79656 9.81008 5.59796 0.002442 0.001624 -0.000102
10.06224 11.36203 6.01855 -0.001480 -0.010612 0.001564
11.04985 11.80700 8.94745 0.002990 0.001498 -0.002893
11.08832 7.61941 7.81784 -0.001363 -0.003024 0.001581
10.80781 8.07821 9.51281 0.001618 -0.005333 0.003352
12.25948 8.65887 8.66970 0.002685 -0.001873 0.001087
14.89198 10.86189 6.18087 -0.094557 0.024845 0.020429
13.89301 9.70147 5.27732 -0.119440 0.218107 0.137346
13.95831 9.64160 7.05033 -0.263604 0.359180 -0.033910
13.27293 12.93586 7.86625 -0.009148 -0.000463 -0.005734
13.32714 12.65547 4.53776 -0.009290 0.009403 0.013631
6.90792 10.54422 9.52454 0.001627 -0.002737 -0.003577
6.31582 10.16225 7.18883 0.003669 -0.001409 0.000265
5.02423 6.53575 10.32569 0.004276 0.007257 0.000839
6.10203 8.45664 11.43217 0.001816 0.002965 -0.003069
8.33786 6.22278 8.24041 -0.005302 0.001274 -0.003707
5.96611 5.58827 8.17106 0.001021 0.002726 -0.000162
7.78962 7.38399 5.74356 0.002984 0.001824 -0.002392
6.14239 7.11732 5.65261 -0.000997 0.001656 0.000041
3.97988 9.88830 10.45258 0.002554 0.007996 0.000954
3.30552 8.81769 9.34942 0.002313 -0.000338 0.003249
16.86633 7.66973 3.94005 0.002169 0.000913 -0.003101
18.50861 7.13728 4.33558 0.003509 0.002826 -0.000352
18.11778 5.78171 7.14242 0.008608 -0.010596 0.004429
14.97226 8.51676 6.26894 0.236959 -0.304607 -0.141642
15.49223 8.30834 7.94559 0.049755 -0.107200 -0.151585
15.02550 6.89858 6.97027 0.009395 -0.209676 0.034828
14.86323 3.97846 3.93653 0.005468 0.003306 0.003017
14.86619 5.52399 3.05569 -0.003588 -0.002264 -0.002104
14.53062 5.49885 4.79737 0.001865 -0.006209 0.004836
17.50865 3.51312 5.74121 0.006426 0.005548 -0.000906
17.46551 4.43247 2.28159 0.000880 -0.000063 -0.001506
19.95693 9.52733 8.09880 0.008030 0.001019 0.014594
20.24855 10.09511 5.73953 0.001446 -0.001243 0.000198
18.20049 13.52092 9.05152 0.003238 -0.016464 -0.011462
18.53497 11.21742 9.87958 0.002759 0.009318 -0.034186
16.62285 12.77988 6.22521 -0.021595 0.007701 -0.008276
18.62310 14.17362 6.38270 0.000883 0.021011 -0.010503
17.95684 11.64184 4.01568 -0.004580 -0.008072 -0.020560
19.39634 12.48353 4.10166 0.014931 -0.006867 -0.015034
21.25029 11.92999 9.76276 -0.017071 0.008096 -0.002125
21.11778 13.45441 9.08693 -0.021466 -0.017807 0.016367
-----------------------------------------------------------------------------------
total drift: 0.002105 0.027380 0.006057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1744287759 eV
energy without entropy= -383.2146722249 energy(sigma->0) = -383.18784326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.675 1.509 0.017 2.202
4 0.672 1.491 0.013 2.176
5 0.675 1.519 0.017 2.212
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.961
8 0.673 0.967 0.321 1.961
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.961 0.335 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.945 0.011 4.200
21 1.245 2.948 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.233 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.165 0.003 0.000 0.168
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 313.455
User time (sec): 309.328
System time (sec): 4.127
Elapsed time (sec): 313.551
Maximum memory used (kb): 2924516.
Average memory used (kb): N/A
Minor page faults: 240477
Major page faults: 0
Voluntary context switches: 3712