iterations/neb0_image05_iter68_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:45:52
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.266 0.397 0.275- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.555 0.581 0.502- 56 1.09 55 1.09 57 1.10 12 1.87
6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.86 1 1.88
8 0.167 0.536 0.243- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.358- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.445 0.473 0.352- 45 1.48 44 1.51 27 1.74 25 1.74
11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.71 25 1.76
12 0.610 0.575 0.445- 22 1.64 21 1.66 5 1.87 4 1.89
13 0.645 0.727 0.443- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.50 66 1.51 30 1.71 28 1.72
16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.75 28 1.77
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.306 0.511 0.354- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.96 8 1.68
20 0.131 0.596 0.271- 41 0.96 8 1.67
21 0.602 0.584 0.336- 54 0.98 12 1.66
22 0.629 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.67
24 0.692 0.769 0.458- 62 0.98 13 1.66
25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.568- 49 1.01 48 1.02 11 1.71
27 0.463 0.555 0.350- 51 1.01 50 1.03 10 1.74
28 0.592 0.370 0.454- 15 1.72 14 1.74 16 1.77
29 0.603 0.386 0.649- 69 0.98 70 0.99 16 1.75
30 0.607 0.258 0.329- 72 1.02 71 1.04 15 1.71
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.11
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.374 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.173 0.585 0.106- 19 0.96
41 0.103 0.583 0.297- 20 0.96
42 0.374 0.560 0.267- 9 1.50
43 0.358 0.598 0.419- 9 1.49
44 0.473 0.426 0.408- 10 1.51
45 0.447 0.450 0.258- 10 1.48
46 0.342 0.372 0.444- 11 1.49
47 0.413 0.388 0.521- 11 1.48
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.490 0.611- 26 1.01
50 0.491 0.569 0.313- 27 1.03
51 0.463 0.581 0.407- 27 1.01
52 0.646 0.642 0.562- 4 1.10
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.557 0.576 0.574- 5 1.09
56 0.535 0.539 0.477- 5 1.09
57 0.537 0.628 0.486- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.781 0.561- 6 1.10
60 0.565 0.751 0.473- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.803 0.504- 24 0.98
63 0.649 0.417 0.340- 14 1.51
64 0.677 0.401 0.492- 14 1.48
65 0.531 0.289 0.400- 15 1.50
66 0.564 0.364 0.287- 15 1.51
67 0.530 0.415 0.569- 16 1.48
68 0.550 0.297 0.573- 16 1.50
69 0.609 0.433 0.664- 29 0.98
70 0.629 0.357 0.662- 29 0.99
71 0.632 0.269 0.284- 30 1.04
72 0.616 0.220 0.370- 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)
0.213797300 0.527044080 0.323460380
0.265655140 0.396503560 0.275445860
0.135512900 0.455751680 0.224942950
0.649805970 0.640742670 0.489084640
0.554771910 0.581129960 0.501715610
0.596987830 0.775646680 0.488488390
0.267202710 0.489574170 0.281627990
0.167014120 0.535518720 0.242747940
0.357984620 0.539072720 0.357743510
0.445236260 0.472688480 0.351929940
0.372896260 0.421627000 0.483165910
0.610024490 0.575499060 0.445115900
0.645001820 0.726667980 0.443197110
0.637987320 0.421977630 0.438058670
0.572856580 0.321153810 0.368212280
0.566921770 0.366991200 0.561316460
0.280192340 0.521691500 0.183455770
0.306238730 0.511252060 0.353644210
0.191274350 0.562044310 0.148384490
0.131448620 0.596068510 0.270827000
0.602388820 0.584156880 0.335856390
0.629493840 0.500180270 0.465684110
0.640407420 0.714712060 0.333358530
0.691904510 0.769166830 0.457698880
0.392086160 0.475037710 0.397789810
0.344321770 0.460211280 0.567578980
0.463303960 0.555137780 0.349560830
0.591942190 0.370354100 0.454479570
0.603205920 0.385960710 0.649345560
0.606608860 0.258414150 0.329331950
0.202204700 0.498665660 0.382168040
0.221845420 0.578004140 0.347099610
0.255003470 0.542987870 0.152960560
0.260383390 0.373508750 0.341133220
0.297326510 0.377423950 0.248746230
0.238919680 0.379756220 0.230574850
0.108972850 0.462103170 0.174818390
0.119929270 0.438305330 0.287378480
0.157828990 0.415665600 0.201447070
0.172679640 0.584815760 0.105605570
0.103288180 0.583168940 0.296708810
0.374105300 0.559586860 0.267244950
0.358224470 0.597629400 0.419483440
0.473258200 0.426425950 0.408085620
0.447478830 0.450135090 0.258209520
0.341634840 0.371881990 0.443566680
0.412815680 0.388303340 0.521019120
0.312508430 0.476154720 0.556732470
0.360326270 0.490260620 0.611468950
0.490619750 0.569422580 0.313140140
0.462648600 0.580971310 0.407130220
0.645517580 0.641767990 0.562075400
0.684076450 0.623291960 0.477302610
0.615539830 0.625235530 0.311114840
0.556871770 0.576050300 0.574111930
0.534881500 0.539256330 0.477169890
0.537113770 0.627623990 0.485658980
0.596054850 0.825911150 0.458949550
0.598863190 0.781491770 0.561312890
0.565012330 0.751499220 0.473277610
0.647807460 0.752023640 0.294760300
0.692497390 0.803292710 0.504416130
0.648996350 0.417015140 0.340263400
0.676892560 0.400719440 0.492082430
0.530639710 0.289384610 0.400059540
0.564064400 0.364203210 0.287167440
0.530012160 0.415410380 0.569023070
0.550405390 0.296791190 0.573437070
0.608752020 0.433083720 0.663926350
0.629373200 0.357112540 0.662103030
0.631725540 0.269277530 0.284086810
0.616103420 0.219705750 0.369537340
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)
0.21379730 0.52704408 0.32346038
0.26565514 0.39650356 0.27544586
0.13551290 0.45575168 0.22494295
0.64980597 0.64074267 0.48908464
0.55477191 0.58112996 0.50171561
0.59698783 0.77564668 0.48848839
0.26720271 0.48957417 0.28162799
0.16701412 0.53551872 0.24274794
0.35798462 0.53907272 0.35774351
0.44523626 0.47268848 0.35192994
0.37289626 0.42162700 0.48316591
0.61002449 0.57549906 0.44511590
0.64500182 0.72666798 0.44319711
0.63798732 0.42197763 0.43805867
0.57285658 0.32115381 0.36821228
0.56692177 0.36699120 0.56131646
0.28019234 0.52169150 0.18345577
0.30623873 0.51125206 0.35364421
0.19127435 0.56204431 0.14838449
0.13144862 0.59606851 0.27082700
0.60238882 0.58415688 0.33585639
0.62949384 0.50018027 0.46568411
0.64040742 0.71471206 0.33335853
0.69190451 0.76916683 0.45769888
0.39208616 0.47503771 0.39778981
0.34432177 0.46021128 0.56757898
0.46330396 0.55513778 0.34956083
0.59194219 0.37035410 0.45447957
0.60320592 0.38596071 0.64934556
0.60660886 0.25841415 0.32933195
0.20220470 0.49866566 0.38216804
0.22184542 0.57800414 0.34709961
0.25500347 0.54298787 0.15296056
0.26038339 0.37350875 0.34113322
0.29732651 0.37742395 0.24874623
0.23891968 0.37975622 0.23057485
0.10897285 0.46210317 0.17481839
0.11992927 0.43830533 0.28737848
0.15782899 0.41566560 0.20144707
0.17267964 0.58481576 0.10560557
0.10328818 0.58316894 0.29670881
0.37410530 0.55958686 0.26724495
0.35822447 0.59762940 0.41948344
0.47325820 0.42642595 0.40808562
0.44747883 0.45013509 0.25820952
0.34163484 0.37188199 0.44356668
0.41281568 0.38830334 0.52101912
0.31250843 0.47615472 0.55673247
0.36032627 0.49026062 0.61146895
0.49061975 0.56942258 0.31314014
0.46264860 0.58097131 0.40713022
0.64551758 0.64176799 0.56207540
0.68407645 0.62329196 0.47730261
0.61553983 0.62523553 0.31111484
0.55687177 0.57605030 0.57411193
0.53488150 0.53925633 0.47716989
0.53711377 0.62762399 0.48565898
0.59605485 0.82591115 0.45894955
0.59886319 0.78149177 0.56131289
0.56501233 0.75149922 0.47327761
0.64780746 0.75202364 0.29476030
0.69249739 0.80329271 0.50441613
0.64899635 0.41701514 0.34026340
0.67689256 0.40071944 0.49208243
0.53063971 0.28938461 0.40005954
0.56406440 0.36420321 0.28716744
0.53001216 0.41541038 0.56902307
0.55040539 0.29679119 0.57343707
0.60875202 0.43308372 0.66392635
0.62937320 0.35711254 0.66210303
0.63172554 0.26927753 0.28408681
0.61610342 0.21970575 0.36953734
position of ions in cartesian coordinates (Angst):
6.41391900 10.54088160 4.85190570
7.96965420 7.93007120 4.13168790
4.06538700 9.11503360 3.37414425
19.49417910 12.81485340 7.33626960
16.64315730 11.62259920 7.52573415
17.90963490 15.51293360 7.32732585
8.01608130 9.79148340 4.22441985
5.01042360 10.71037440 3.64121910
10.73953860 10.78145440 5.36615265
13.35708780 9.45376960 5.27894910
11.18688780 8.43254000 7.24748865
18.30073470 11.50998120 6.67673850
19.35005460 14.53335960 6.64795665
19.13961960 8.43955260 6.57088005
17.18569740 6.42307620 5.52318420
17.00765310 7.33982400 8.41974690
8.40577020 10.43383000 2.75183655
9.18716190 10.22504120 5.30466315
5.73823050 11.24088620 2.22576735
3.94345860 11.92137020 4.06240500
18.07166460 11.68313760 5.03784585
18.88481520 10.00360540 6.98526165
19.21222260 14.29424120 5.00037795
20.75713530 15.38333660 6.86548320
11.76258480 9.50075420 5.96684715
10.32965310 9.20422560 8.51368470
13.89911880 11.10275560 5.24341245
17.75826570 7.40708200 6.81719355
18.09617760 7.71921420 9.74018340
18.19826580 5.16828300 4.93997925
6.06614100 9.97331320 5.73252060
6.65536260 11.56008280 5.20649415
7.65010410 10.85975740 2.29440840
7.81150170 7.47017500 5.11699830
8.91979530 7.54847900 3.73119345
7.16759040 7.59512440 3.45862275
3.26918550 9.24206340 2.62227585
3.59787810 8.76610660 4.31067720
4.73486970 8.31331200 3.02170605
5.18038920 11.69631520 1.58408355
3.09864540 11.66337880 4.45063215
11.22315900 11.19173720 4.00867425
10.74673410 11.95258800 6.29225160
14.19774600 8.52851900 6.12128430
13.42436490 9.00270180 3.87314280
10.24904520 7.43763980 6.65350020
12.38447040 7.76606680 7.81528680
9.37525290 9.52309440 8.35098705
10.80978810 9.80521240 9.17203425
14.71859250 11.38845160 4.69710210
13.87945800 11.61942620 6.10695330
19.36552740 12.83535980 8.43113100
20.52229350 12.46583920 7.15953915
18.46619490 12.50471060 4.66672260
16.70615310 11.52100600 8.61167895
16.04644500 10.78512660 7.15754835
16.11341310 12.55247980 7.28488470
17.88164550 16.51822300 6.88424325
17.96589570 15.62983540 8.41969335
16.95036990 15.02998440 7.09916415
19.43422380 15.04047280 4.42140450
20.77492170 16.06585420 7.56624195
19.46989050 8.34030280 5.10395100
20.30677680 8.01438880 7.38123645
15.91919130 5.78769220 6.00089310
16.92193200 7.28406420 4.30751160
15.90036480 8.30820760 8.53534605
16.51216170 5.93582380 8.60155605
18.26256060 8.66167440 9.95889525
18.88119600 7.14225080 9.93154545
18.95176620 5.38555060 4.26130215
18.48310260 4.39411500 5.54306010
--------------------------------------------------------------------------------------------------------
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 563040. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8008. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2411
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450717E+04 (-0.4422429E+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 = 14601.22590601
-Hartree energ DENC = -20115.68721324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07236383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02962341
eigenvalues EBANDS = -1104.77409220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.71653999 eV
energy without entropy = 1450.68691658 energy(sigma->0) = 1450.70666552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219751E+04 (-0.1142899E+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 = 14601.22590601
-Hartree energ DENC = -20115.68721324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07236383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05131699
eigenvalues EBANDS = -2324.54725302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.96507276 eV
energy without entropy = 230.91375577 energy(sigma->0) = 230.94796710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5930913E+03 (-0.5898469E+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 = 14601.22590601
-Hartree energ DENC = -20115.68721324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07236383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02488865
eigenvalues EBANDS = -2917.61215577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.12625833 eV
energy without entropy = -362.15114698 energy(sigma->0) = -362.13455454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7132250E+02 (-0.7107809E+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 = 14601.22590601
-Hartree energ DENC = -20115.68721324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07236383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03778426
eigenvalues EBANDS = -2988.94755433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44876128 eV
energy without entropy = -433.48654554 energy(sigma->0) = -433.46135604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1642821E+01 (-0.1639998E+01)
number of electron 184.0000159 magnetization
augmentation part 8.2971983 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42706E+01
rms(prec ) = 0.44332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20115.68721324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07236383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03874498
eigenvalues EBANDS = -2990.59133584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09158207 eV
energy without entropy = -435.13032705 energy(sigma->0) = -435.10449706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4617973E+02 (-0.1484429E+02)
number of electron 184.0000134 magnetization
augmentation part 6.4030152 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20867E+01
rms(prec ) = 0.21262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20544.84498479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.42218255
PAW double counting = 10142.64337338 -9997.16635126
entropy T*S EENTRO = 0.05624143
eigenvalues EBANDS = -2535.48992295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91185003 eV
energy without entropy = -388.96809146 energy(sigma->0) = -388.93059717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469887E+01 (-0.1423431E+01)
number of electron 184.0000132 magnetization
augmentation part 6.1079937 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838 1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20688.83953273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66731754
PAW double counting = 15067.03756115 -14922.29301763
entropy T*S EENTRO = 0.03634672
eigenvalues EBANDS = -2395.51824944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44196278 eV
energy without entropy = -385.47830950 energy(sigma->0) = -385.45407835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467475E+01 (-0.2201289E+00)
number of electron 184.0000132 magnetization
augmentation part 6.2005755 magnetization
Broyden mixing:
rms(total) = 0.43829E+00 rms(broyden)= 0.43824E+00
rms(prec ) = 0.45730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2577 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20761.59299324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61398285
PAW double counting = 17284.33006329 -17139.79748317
entropy T*S EENTRO = 0.04159233
eigenvalues EBANDS = -2325.03726135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97448768 eV
energy without entropy = -384.01608001 energy(sigma->0) = -383.98835179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5614864E+00 (-0.8337213E-01)
number of electron 184.0000132 magnetization
augmentation part 6.1773160 magnetization
Broyden mixing:
rms(total) = 0.13091E+00 rms(broyden)= 0.13079E+00
rms(prec ) = 0.15086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.2550 1.1695 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20844.62516092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75824728
PAW double counting = 18986.61590840 -18842.38651391
entropy T*S EENTRO = 0.03683121
eigenvalues EBANDS = -2245.27992499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41300131 eV
energy without entropy = -383.44983252 energy(sigma->0) = -383.42527838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4876241E-01 (-0.6046892E-01)
number of electron 184.0000132 magnetization
augmentation part 6.1700098 magnetization
Broyden mixing:
rms(total) = 0.80887E-01 rms(broyden)= 0.80771E-01
rms(prec ) = 0.97748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
2.2808 1.2399 0.9507 0.9507 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20863.64395173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23053500
PAW double counting = 19038.03246787 -18893.76881746
entropy T*S EENTRO = 0.02924302
eigenvalues EBANDS = -2226.71132722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36423891 eV
energy without entropy = -383.39348193 energy(sigma->0) = -383.37398658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3240173E-01 (-0.5641221E-02)
number of electron 184.0000132 magnetization
augmentation part 6.1645095 magnetization
Broyden mixing:
rms(total) = 0.65185E-01 rms(broyden)= 0.65137E-01
rms(prec ) = 0.81000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.2762 1.2873 0.9819 0.9819 0.8604 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20876.77210673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53473252
PAW double counting = 19075.62250067 -18931.33019066
entropy T*S EENTRO = 0.04119693
eigenvalues EBANDS = -2213.89558151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33183717 eV
energy without entropy = -383.37303410 energy(sigma->0) = -383.34556948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2186144E-01 (-0.5805529E-02)
number of electron 184.0000131 magnetization
augmentation part 6.1632682 magnetization
Broyden mixing:
rms(total) = 0.56500E-01 rms(broyden)= 0.56439E-01
rms(prec ) = 0.70786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.1576 2.1576 1.0983 1.0983 0.9305 0.9305 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20887.09093618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72055594
PAW double counting = 19074.39945896 -18930.07917318
entropy T*S EENTRO = 0.04877239
eigenvalues EBANDS = -2203.77626527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30997573 eV
energy without entropy = -383.35874812 energy(sigma->0) = -383.32623320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1073185E-02 (-0.2620050E-01)
number of electron 184.0000131 magnetization
augmentation part 6.1589833 magnetization
Broyden mixing:
rms(total) = 0.11691E+00 rms(broyden)= 0.11670E+00
rms(prec ) = 0.13037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.3261 2.3261 1.1256 1.1256 0.8570 0.6183 0.6183 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20906.70522370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03307311
PAW double counting = 19049.78691381 -18905.40938001
entropy T*S EENTRO = 0.05129262
eigenvalues EBANDS = -2184.53318998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30890255 eV
energy without entropy = -383.36019517 energy(sigma->0) = -383.32600009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2696026E-01 (-0.1533744E-01)
number of electron 184.0000132 magnetization
augmentation part 6.1616216 magnetization
Broyden mixing:
rms(total) = 0.33653E-01 rms(broyden)= 0.33198E-01
rms(prec ) = 0.43818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.4602 2.4602 1.1359 1.1359 0.9322 0.7223 0.7223 0.4286 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20912.75363759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11637958
PAW double counting = 19042.99598358 -18898.60267146
entropy T*S EENTRO = 0.05271360
eigenvalues EBANDS = -2178.55832160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28194229 eV
energy without entropy = -383.33465588 energy(sigma->0) = -383.29951348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2016463E-02 (-0.1588477E-02)
number of electron 184.0000131 magnetization
augmentation part 6.1599396 magnetization
Broyden mixing:
rms(total) = 0.28222E-01 rms(broyden)= 0.28139E-01
rms(prec ) = 0.35841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.5882 2.5882 1.0731 1.0731 1.0531 1.0531 0.6360 0.6360 0.4027 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20921.26696339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23879671
PAW double counting = 19038.46605827 -18894.06337331
entropy T*S EENTRO = 0.05086844
eigenvalues EBANDS = -2170.17695707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28395875 eV
energy without entropy = -383.33482719 energy(sigma->0) = -383.30091489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2544822E-02 (-0.5886108E-03)
number of electron 184.0000131 magnetization
augmentation part 6.1573385 magnetization
Broyden mixing:
rms(total) = 0.17045E-01 rms(broyden)= 0.16991E-01
rms(prec ) = 0.24802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
3.0605 2.5709 1.1413 1.1413 0.9986 0.9986 0.9772 0.5984 0.5984 0.3905
0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20928.07566274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31896497
PAW double counting = 19024.22054221 -18879.80923313
entropy T*S EENTRO = 0.05195722
eigenvalues EBANDS = -2163.46068371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28650357 eV
energy without entropy = -383.33846079 energy(sigma->0) = -383.30382264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5632542E-02 (-0.2922291E-03)
number of electron 184.0000131 magnetization
augmentation part 6.1566655 magnetization
Broyden mixing:
rms(total) = 0.17664E-01 rms(broyden)= 0.17623E-01
rms(prec ) = 0.22507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
3.4123 2.4678 1.3692 1.3692 1.0039 1.0039 1.0029 0.7373 0.5962 0.5962
0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20937.22035536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41830070
PAW double counting = 19012.66833307 -18868.24567204
entropy T*S EENTRO = 0.05011310
eigenvalues EBANDS = -2154.43046719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29213611 eV
energy without entropy = -383.34224922 energy(sigma->0) = -383.30884048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9031086E-02 (-0.3250131E-03)
number of electron 184.0000131 magnetization
augmentation part 6.1570899 magnetization
Broyden mixing:
rms(total) = 0.13790E-01 rms(broyden)= 0.13768E-01
rms(prec ) = 0.17246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
4.0030 2.4920 1.7985 1.2393 1.2393 1.0648 1.0648 0.9434 0.6481 0.6481
0.4478 0.4478 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20944.11629581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47059491
PAW double counting = 19006.36825444 -18861.94165498
entropy T*S EENTRO = 0.05087053
eigenvalues EBANDS = -2147.60054790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30116720 eV
energy without entropy = -383.35203773 energy(sigma->0) = -383.31812404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1074899E-01 (-0.3016411E-03)
number of electron 184.0000131 magnetization
augmentation part 6.1570268 magnetization
Broyden mixing:
rms(total) = 0.99094E-02 rms(broyden)= 0.98659E-02
rms(prec ) = 0.11724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
4.6005 2.4674 1.5571 1.5571 1.2189 1.2189 1.0566 0.9623 0.9623 0.6479
0.6479 0.4448 0.4448 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20950.96958273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50569545
PAW double counting = 18997.25033396 -18852.82047593
entropy T*S EENTRO = 0.05151309
eigenvalues EBANDS = -2140.79701163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31191618 eV
energy without entropy = -383.36342928 energy(sigma->0) = -383.32908722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5977071E-02 (-0.1358123E-03)
number of electron 184.0000131 magnetization
augmentation part 6.1568505 magnetization
Broyden mixing:
rms(total) = 0.76232E-02 rms(broyden)= 0.75941E-02
rms(prec ) = 0.89292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
5.4051 2.4436 2.1783 1.3898 1.3898 1.0411 1.0411 1.0388 0.6661 0.6661
0.7349 0.5965 0.5965 0.4214 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20953.81924103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51726658
PAW double counting = 18995.11144976 -18850.67967593
entropy T*S EENTRO = 0.05066326
eigenvalues EBANDS = -2137.96596751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31789326 eV
energy without entropy = -383.36855652 energy(sigma->0) = -383.33478101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4175714E-02 (-0.2616453E-04)
number of electron 184.0000131 magnetization
augmentation part 6.1565802 magnetization
Broyden mixing:
rms(total) = 0.35620E-02 rms(broyden)= 0.35517E-02
rms(prec ) = 0.44784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
5.9493 2.6443 2.4681 1.4447 1.4447 1.2351 1.0710 1.0710 0.8371 0.8371
0.6684 0.6684 0.6104 0.5453 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20955.46750734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52162178
PAW double counting = 18996.68361454 -18852.25197989
entropy T*S EENTRO = 0.05112003
eigenvalues EBANDS = -2136.32654970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32206897 eV
energy without entropy = -383.37318900 energy(sigma->0) = -383.33910898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5128990E-02 (-0.2516475E-04)
number of electron 184.0000131 magnetization
augmentation part 6.1564086 magnetization
Broyden mixing:
rms(total) = 0.28287E-02 rms(broyden)= 0.28265E-02
rms(prec ) = 0.34428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
6.7904 3.1989 2.3295 1.6116 1.6116 1.4483 0.9939 0.9939 0.9099 0.9099
0.6735 0.6735 0.7626 0.7626 0.5257 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20956.57613277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51823254
PAW double counting = 19001.45125886 -18857.02041945
entropy T*S EENTRO = 0.05116028
eigenvalues EBANDS = -2135.21890904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32719796 eV
energy without entropy = -383.37835824 energy(sigma->0) = -383.34425139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4582730E-02 (-0.2710816E-04)
number of electron 184.0000131 magnetization
augmentation part 6.1565326 magnetization
Broyden mixing:
rms(total) = 0.15858E-02 rms(broyden)= 0.15800E-02
rms(prec ) = 0.19590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
7.2082 3.5160 2.3484 1.5790 1.5790 1.5122 1.1461 1.1461 0.8848 0.8848
0.9458 0.9458 0.6688 0.6688 0.6598 0.5353 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.21904879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50836976
PAW double counting = 19004.75403493 -18860.32288361
entropy T*S EENTRO = 0.05111785
eigenvalues EBANDS = -2134.57098243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33178069 eV
energy without entropy = -383.38289854 energy(sigma->0) = -383.34881997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1766320E-02 (-0.6876087E-05)
number of electron 184.0000131 magnetization
augmentation part 6.1565960 magnetization
Broyden mixing:
rms(total) = 0.15741E-02 rms(broyden)= 0.15704E-02
rms(prec ) = 0.18602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
7.5519 3.9373 2.3132 2.3132 1.6866 1.2834 1.2834 1.2428 0.9640 0.9640
1.0062 0.8841 0.8841 0.6703 0.6703 0.7174 0.5290 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.45393861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50579355
PAW double counting = 19005.48990748 -18861.05872346
entropy T*S EENTRO = 0.05127082
eigenvalues EBANDS = -2134.33546841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33354701 eV
energy without entropy = -383.38481783 energy(sigma->0) = -383.35063728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1522561E-02 (-0.8506655E-05)
number of electron 184.0000131 magnetization
augmentation part 6.1565412 magnetization
Broyden mixing:
rms(total) = 0.10471E-02 rms(broyden)= 0.10456E-02
rms(prec ) = 0.12169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
7.9593 4.4748 2.5906 2.5906 1.5305 1.5305 1.2591 1.1115 1.1115 1.0150
1.0150 0.9279 0.9279 0.6698 0.6698 0.7274 0.7274 0.5283 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.57911731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50304325
PAW double counting = 19005.13956051 -18860.70840531
entropy T*S EENTRO = 0.05119780
eigenvalues EBANDS = -2134.20896013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33506957 eV
energy without entropy = -383.38626738 energy(sigma->0) = -383.35213551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4341782E-03 (-0.1588567E-05)
number of electron 184.0000131 magnetization
augmentation part 6.1564655 magnetization
Broyden mixing:
rms(total) = 0.68596E-03 rms(broyden)= 0.68264E-03
rms(prec ) = 0.76632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
8.2038 4.6206 2.7350 2.7350 1.7650 1.7650 1.2091 1.2091 0.9730 0.9730
1.0640 1.0640 1.0302 0.6706 0.6706 0.7986 0.7986 0.6810 0.5297 0.4241
0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.63429177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50264080
PAW double counting = 19004.97022581 -18860.53907838
entropy T*S EENTRO = 0.05112037
eigenvalues EBANDS = -2134.15373218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33550375 eV
energy without entropy = -383.38662412 energy(sigma->0) = -383.35254387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2413675E-03 (-0.7645753E-06)
number of electron 184.0000131 magnetization
augmentation part 6.1564681 magnetization
Broyden mixing:
rms(total) = 0.32379E-03 rms(broyden)= 0.32340E-03
rms(prec ) = 0.38097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
8.3946 5.2625 2.7042 2.7042 1.8202 1.8202 1.3139 1.3139 1.0709 1.0709
1.1073 0.9065 0.9065 0.9023 0.9023 0.9196 0.6705 0.6705 0.7039 0.5293
0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.66287516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50238709
PAW double counting = 19004.33604290 -18859.90479563
entropy T*S EENTRO = 0.05114596
eigenvalues EBANDS = -2134.12526189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33574512 eV
energy without entropy = -383.38689108 energy(sigma->0) = -383.35279377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1252905E-03 (-0.5073763E-06)
number of electron 184.0000131 magnetization
augmentation part 6.1564691 magnetization
Broyden mixing:
rms(total) = 0.16869E-03 rms(broyden)= 0.16803E-03
rms(prec ) = 0.21437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
8.4421 5.4326 2.8881 2.4790 1.8952 1.8952 1.2936 1.2936 1.2390 1.2390
1.1202 1.1202 0.9470 0.9470 0.9194 0.8525 0.8525 0.6705 0.6705 0.6972
0.5294 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.67627543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50234211
PAW double counting = 19004.49994853 -18860.06882845
entropy T*S EENTRO = 0.05115352
eigenvalues EBANDS = -2134.11182230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33587041 eV
energy without entropy = -383.38702393 energy(sigma->0) = -383.35292158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6958418E-04 (-0.2503693E-06)
number of electron 184.0000131 magnetization
augmentation part 6.1564559 magnetization
Broyden mixing:
rms(total) = 0.16022E-03 rms(broyden)= 0.16012E-03
rms(prec ) = 0.19261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
8.6321 5.8490 3.2678 2.5027 1.9635 1.9635 1.4546 1.4546 1.2942 1.2942
1.1013 1.1013 0.9375 0.9375 0.6705 0.6705 0.8569 0.8569 0.9290 0.8713
0.7007 0.5294 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.68766072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50252830
PAW double counting = 19004.60153555 -18860.17046519
entropy T*S EENTRO = 0.05114494
eigenvalues EBANDS = -2134.10063448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33593999 eV
energy without entropy = -383.38708493 energy(sigma->0) = -383.35298830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4652112E-04 (-0.2001140E-06)
number of electron 184.0000131 magnetization
augmentation part 6.1564628 magnetization
Broyden mixing:
rms(total) = 0.11776E-03 rms(broyden)= 0.11761E-03
rms(prec ) = 0.13454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
8.6437 5.9551 3.2967 2.3745 2.0492 2.0492 1.4231 1.4231 1.2645 1.2645
1.3223 0.9514 0.9514 1.0417 1.0417 1.0192 0.6705 0.6705 0.8536 0.8536
0.8697 0.7020 0.5294 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.69292829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50239193
PAW double counting = 19004.43740902 -18860.00629435
entropy T*S EENTRO = 0.05115462
eigenvalues EBANDS = -2134.09533105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33598651 eV
energy without entropy = -383.38714114 energy(sigma->0) = -383.35303806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1444508E-04 (-0.6157514E-07)
number of electron 184.0000131 magnetization
augmentation part 6.1564661 magnetization
Broyden mixing:
rms(total) = 0.85305E-04 rms(broyden)= 0.85198E-04
rms(prec ) = 0.10001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
8.6239 6.4948 3.8853 2.7009 2.5526 1.6873 1.6873 1.7743 1.7743 1.1785
1.1785 1.1162 1.1162 0.9585 0.9585 0.6705 0.6705 1.0087 0.8790 0.8790
0.8666 0.8666 0.6996 0.5294 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.69634998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50238808
PAW double counting = 19004.43347319 -18860.00233797
entropy T*S EENTRO = 0.05115637
eigenvalues EBANDS = -2134.09194226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33600096 eV
energy without entropy = -383.38715733 energy(sigma->0) = -383.35305308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2464952E-04 (-0.1140345E-06)
number of electron 184.0000131 magnetization
augmentation part 6.1564734 magnetization
Broyden mixing:
rms(total) = 0.97377E-04 rms(broyden)= 0.97309E-04
rms(prec ) = 0.10425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
8.7499 6.8018 4.2347 2.8422 2.3991 1.9015 1.9015 1.3940 1.3940 1.2030
1.2030 1.1359 1.0607 1.0607 0.9841 0.9841 0.9426 0.9426 0.6705 0.6705
0.8488 0.8488 0.8215 0.7027 0.5294 0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.70243122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50239307
PAW double counting = 19004.42748623 -18859.99634204
entropy T*S EENTRO = 0.05115708
eigenvalues EBANDS = -2134.08590033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33602561 eV
energy without entropy = -383.38718269 energy(sigma->0) = -383.35307797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2494287E-05 (-0.2524118E-07)
number of electron 184.0000131 magnetization
augmentation part 6.1564734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.22590601
-Hartree energ DENC = -20957.70355964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50239007
PAW double counting = 19004.44282409 -18860.01169867
entropy T*S EENTRO = 0.05115603
eigenvalues EBANDS = -2134.08475160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33602810 eV
energy without entropy = -383.38718413 energy(sigma->0) = -383.35308011
--------------------------------------------------------------------------------------------------------
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 -57.5678 2 -57.4219 3 -57.9694 4 -57.6507 5 -57.4906
6 -58.0194 7 -93.0343 8 -93.5110 9 -93.0362 10 -92.8098
11 -92.7598 12 -93.1974 13 -93.5607 14 -93.1555 15 -92.7014
16 -92.8853 17 -79.3788 18 -79.6861 19 -80.4201 20 -80.2305
21 -79.5319 22 -79.8788 23 -80.5208 24 -80.3163 25 -71.9797
26 -72.1994 27 -72.2641 28 -71.9603 29 -72.1381 30 -72.2709
31 -41.7013 32 -41.5946 33 -43.4254 34 -41.2348 35 -41.1935
36 -41.2967 37 -41.7483 38 -41.7862 39 -41.7157 40 -44.8132
41 -44.7292 42 -39.6676 43 -39.7604 44 -39.6827 45 -39.8685
46 -39.7017 47 -39.8453 48 -42.8989 49 -42.9891 50 -42.8168
51 -43.0760 52 -41.7892 53 -41.7077 54 -43.5316 55 -41.4189
56 -41.3289 57 -41.4490 58 -41.8409 59 -41.8635 60 -41.8110
61 -44.8431 62 -44.6541 63 -39.8107 64 -39.8883 65 -39.7137
66 -39.5419 67 -39.9247 68 -39.7966 69 -43.2858 70 -43.1612
71 -42.7951 72 -42.9567
E-fermi : -5.1740 XC(G=0): -1.0283 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0904 2.00000
2 -25.0122 2.00000
3 -24.5164 2.00000
4 -24.4631 2.00000
5 -24.1876 2.00000
6 -24.0659 2.00000
7 -23.6797 2.00000
8 -23.5327 2.00000
9 -20.5624 2.00000
10 -20.5350 2.00000
11 -20.3445 2.00000
12 -20.3371 2.00000
13 -19.6065 2.00000
14 -19.5332 2.00000
15 -17.3155 2.00000
16 -17.2222 2.00000
17 -16.8323 2.00000
18 -16.7019 2.00000
19 -16.4090 2.00000
20 -16.2868 2.00000
21 -13.7433 2.00000
22 -13.5930 2.00000
23 -13.4175 2.00000
24 -13.2007 2.00000
25 -12.8412 2.00000
26 -12.7535 2.00000
27 -12.5713 2.00000
28 -12.5071 2.00000
29 -12.2510 2.00000
30 -12.1362 2.00000
31 -11.6985 2.00000
32 -11.6186 2.00000
33 -11.5497 2.00000
34 -11.3799 2.00000
35 -11.2956 2.00000
36 -11.2815 2.00000
37 -10.5507 2.00000
38 -10.5232 2.00000
39 -10.2585 2.00000
40 -10.1755 2.00000
41 -10.0192 2.00000
42 -9.9256 2.00000
43 -9.8739 2.00000
44 -9.7762 2.00000
45 -9.6656 2.00000
46 -9.6391 2.00000
47 -9.5534 2.00000
48 -9.4907 2.00000
49 -9.4380 2.00000
50 -9.3693 2.00000
51 -9.2900 2.00000
52 -9.1979 2.00000
53 -9.1379 2.00000
54 -9.0968 2.00000
55 -9.0654 2.00000
56 -8.9454 2.00000
57 -8.8183 2.00000
58 -8.7165 2.00000
59 -8.6672 2.00000
60 -8.6426 2.00000
61 -8.4912 2.00000
62 -8.4151 2.00000
63 -8.2239 2.00000
64 -8.1886 2.00000
65 -8.1392 2.00000
66 -8.0723 2.00000
67 -7.9658 2.00000
68 -7.9133 2.00000
69 -7.8810 2.00000
70 -7.7803 2.00000
71 -7.5483 2.00000
72 -7.5152 2.00000
73 -7.4625 2.00000
74 -7.3628 2.00000
75 -7.2018 2.00000
76 -7.1532 2.00000
77 -7.0455 2.00000
78 -6.9975 2.00000
79 -6.8705 2.00000
80 -6.8314 2.00000
81 -6.7681 2.00000
82 -6.7155 2.00000
83 -6.6705 2.00000
84 -6.5545 2.00000
85 -6.0968 2.00000
86 -6.0416 2.00000
87 -5.9353 2.00000
88 -5.8604 2.00001
89 -5.4066 2.06965
90 -5.3699 2.04574
91 -5.3453 2.00630
92 -5.3030 1.87829
93 -0.8451 -0.00000
94 -0.7518 -0.00000
95 -0.3799 -0.00000
96 -0.3057 -0.00000
97 -0.1895 -0.00000
98 -0.1162 -0.00000
99 -0.0323 -0.00000
100 -0.0183 -0.00000
101 0.1547 0.00000
102 0.2568 0.00000
103 0.2734 0.00000
104 0.3322 0.00000
105 0.3928 0.00000
106 0.4070 0.00000
107 0.5235 0.00000
108 0.5389 0.00000
109 0.5504 0.00000
110 0.6139 0.00000
111 0.6409 0.00000
112 0.6808 0.00000
113 0.6896 0.00000
114 0.7054 0.00000
115 0.7545 0.00000
116 0.7930 0.00000
117 0.8138 0.00000
118 0.8248 0.00000
119 0.8514 0.00000
120 0.8644 0.00000
121 0.9083 0.00000
122 0.9264 0.00000
123 0.9591 0.00000
124 1.0587 0.00000
125 1.0748 0.00000
126 1.0844 0.00000
127 1.0968 0.00000
128 1.1198 0.00000
129 1.1642 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.096 0.196 -0.030 0.014 0.030 -0.005
-3.083 1.335 -0.073 -0.154 0.033 -0.008 -0.017 0.003
0.096 -0.073 1.591 -0.001 -0.007 0.137 -0.003 0.005
0.196 -0.154 -0.001 1.586 0.000 -0.003 0.131 -0.002
-0.030 0.033 -0.007 0.000 1.609 0.005 -0.002 0.125
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4888.14344 4164.99691 5548.07298 635.62940 -453.51295 1288.10779
Hartree 6869.47426 6282.27533 7805.95685 552.76322 -393.60238 1253.65002
E(xc) -724.14036 -724.41195 -724.24500 0.26672 -0.34473 -0.14545
Local -13746.94394-12433.44682-15325.40450 -1183.77398 828.17926 -2546.10773
n-local -65.81018 -62.98251 -65.27834 -1.23034 1.29966 -1.69982
augment 10.91893 10.18443 10.08282 -0.26877 1.32917 -0.02468
Kinetic 2746.81068 2742.18167 2726.67329 -4.24835 18.23763 6.97756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7844181 -8.4401992 -11.3791489 -0.8620888 1.5856537 0.7576918
in kB -1.5637995 -1.5025218 -2.0257127 -0.1534688 0.2822776 0.1348841
external PRESSURE = -1.6973447 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.319E+02 -.106E+03 -.100E+03 0.306E+02 0.103E+03 -.128E+01 0.136E+01 0.319E+01 0.310E-04 -.257E-04 0.590E-04
0.586E+02 0.184E+03 0.270E+02 -.583E+02 -.181E+03 -.267E+02 -.384E+00 -.297E+01 -.336E+00 0.862E-04 -.118E-04 0.293E-04
0.155E+03 0.112E+03 0.256E+02 -.153E+03 -.110E+03 -.254E+02 -.169E+01 -.259E+01 -.226E+00 0.169E-04 0.183E-04 0.149E-04
-.137E+03 -.284E+02 -.997E+02 0.135E+03 0.287E+02 0.970E+02 0.235E+01 -.570E+00 0.267E+01 -.462E-04 0.101E-03 -.434E-05
0.693E+02 -.627E+02 -.105E+03 -.663E+02 0.626E+02 0.103E+03 -.285E+01 0.122E+00 0.127E+01 -.256E-03 0.121E-03 -.827E-04
0.537E+02 -.150E+03 -.632E+02 -.515E+02 0.148E+03 0.620E+02 -.221E+01 0.176E+01 0.117E+01 -.628E-04 -.717E-04 0.581E-04
0.858E+02 0.571E+02 0.161E+01 -.879E+02 -.587E+02 -.280E+01 0.223E+01 0.166E+01 0.121E+01 0.649E-04 -.300E-04 -.109E-05
0.117E+03 0.227E+02 -.198E+02 -.117E+03 -.256E+02 0.216E+02 0.165E+00 0.292E+01 -.181E+01 0.889E-04 -.756E-04 0.160E-04
-.191E+02 -.160E+03 0.235E+02 0.207E+02 0.162E+03 -.249E+02 -.158E+01 -.212E+01 0.116E+01 0.386E-03 -.580E-04 0.616E-04
-.511E+02 0.101E+03 0.773E+02 0.527E+02 -.102E+03 -.780E+02 -.121E+01 0.670E+00 0.101E+01 -.111E-03 0.407E-03 0.430E-04
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-.501E+02 -.517E+02 -.477E+02 0.477E+02 0.545E+02 0.487E+02 0.222E+01 -.262E+01 -.111E+01 -.173E-03 0.236E-03 -.199E-03
-.405E+02 -.896E+02 -.542E+02 0.389E+02 0.892E+02 0.569E+02 0.156E+01 0.296E+00 -.259E+01 -.151E-03 -.102E-03 -.947E-05
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0.508E+02 0.103E+03 0.896E+02 -.525E+02 -.103E+03 -.911E+02 0.110E+01 0.462E+00 0.696E+00 -.290E-03 0.209E-03 0.184E-04
0.700E+02 0.112E+03 -.103E+03 -.718E+02 -.112E+03 0.105E+03 0.258E+01 0.644E-01 -.142E+01 -.266E-03 -.437E-05 -.144E-03
-.823E+02 -.596E+02 0.265E+03 0.118E+03 0.556E+02 -.275E+03 -.359E+02 0.396E+01 0.106E+02 0.163E-03 -.517E-04 0.485E-04
0.817E+02 -.615E+02 -.110E+03 -.893E+02 0.596E+02 0.128E+03 0.768E+01 0.195E+01 -.182E+02 0.328E-03 -.424E-04 0.717E-04
0.659E+02 -.114E+03 0.242E+03 -.317E+02 0.105E+03 -.240E+03 -.341E+02 0.845E+01 -.173E+01 0.623E-04 -.109E-03 -.177E-04
0.236E+03 -.228E+03 -.535E+02 -.220E+03 0.261E+03 0.452E+02 -.157E+02 -.335E+02 0.823E+01 -.320E-05 -.189E-03 0.149E-03
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-.309E+03 -.180E+03 -.230E+02 0.335E+03 0.168E+03 -.959E+00 -.260E+02 0.123E+02 0.243E+02 -.217E-03 -.410E-04 0.146E-03
-.245E+01 0.570E+02 -.110E+02 0.171E+01 -.589E+02 0.120E+02 0.816E+00 0.177E+01 -.978E+00 0.260E-03 0.235E-03 -.477E-04
0.978E+02 0.388E+02 -.205E+03 -.969E+02 -.535E+02 0.208E+03 -.115E+01 0.146E+02 -.307E+01 0.555E-04 0.667E-04 -.856E-04
0.314E+01 -.123E+03 0.887E+02 -.162E+02 0.122E+03 -.977E+02 0.134E+02 0.102E+01 0.853E+01 -.522E-03 0.101E-03 -.189E-03
-.428E+02 0.125E+03 -.403E+00 0.419E+02 -.125E+03 0.109E+01 0.112E+01 0.445E+00 0.108E+00 -.149E-03 0.178E-03 -.114E-03
-.682E+02 0.827E+02 -.208E+03 0.539E+02 -.890E+02 0.212E+03 0.126E+02 0.528E+01 -.566E+01 0.915E-04 0.100E-03 -.124E-06
-.747E+02 0.185E+03 0.103E+03 0.613E+02 -.186E+03 -.109E+03 0.143E+02 0.792E+00 0.598E+01 0.256E-04 0.101E-04 -.488E-05
0.445E+02 0.275E+02 -.721E+02 -.462E+02 -.301E+02 0.763E+02 0.162E+01 0.267E+01 -.422E+01 0.649E-05 0.623E-05 0.156E-04
0.950E+01 -.743E+02 -.421E+02 -.834E+01 0.791E+02 0.439E+02 -.115E+01 -.485E+01 -.174E+01 0.771E-05 -.172E-04 0.183E-04
0.454E+02 -.482E+02 0.775E+02 -.514E+02 0.517E+02 -.814E+02 0.605E+01 -.353E+01 0.391E+01 0.274E-04 -.142E-04 0.504E-05
0.271E+02 0.634E+02 -.496E+02 -.279E+02 -.658E+02 0.545E+02 0.736E+00 0.231E+01 -.484E+01 0.244E-04 0.793E-06 0.696E-06
-.358E+02 0.603E+02 0.338E+02 0.405E+02 -.622E+02 -.357E+02 -.467E+01 0.191E+01 0.197E+01 0.163E-04 -.137E-05 0.139E-04
0.499E+02 0.583E+02 0.414E+02 -.538E+02 -.601E+02 -.447E+02 0.387E+01 0.169E+01 0.330E+01 0.262E-04 -.508E-05 0.675E-05
0.720E+02 0.142E+02 0.469E+02 -.758E+02 -.137E+02 -.505E+02 0.387E+01 -.565E+00 0.366E+01 0.391E-05 0.199E-05 -.354E-05
0.569E+02 0.404E+02 -.475E+02 -.592E+02 -.421E+02 0.519E+02 0.226E+01 0.175E+01 -.449E+01 0.143E-05 0.688E-05 0.194E-04
0.347E+01 0.678E+02 0.276E+02 -.288E+00 -.717E+02 -.294E+02 -.322E+01 0.393E+01 0.173E+01 0.955E-05 0.103E-05 -.261E-05
0.655E+02 -.604E+02 0.934E+02 -.704E+02 0.646E+02 -.993E+02 0.473E+01 -.406E+01 0.575E+01 0.223E-04 -.241E-04 -.298E-06
0.114E+03 0.159E+01 -.453E+02 -.121E+03 -.365E+01 0.488E+02 0.745E+01 0.200E+01 -.341E+01 -.531E-04 -.348E-04 0.524E-04
-.102E+02 -.350E+02 0.490E+02 0.111E+02 0.358E+02 -.516E+02 -.101E+01 -.882E+00 0.282E+01 0.704E-04 -.142E-04 0.558E-04
0.843E+01 -.628E+02 -.281E+02 -.843E+01 0.652E+02 0.300E+02 -.191E-01 -.242E+01 -.190E+01 0.565E-04 -.358E-04 -.751E-05
-.127E+02 0.372E+02 -.948E+01 0.142E+02 -.390E+02 0.111E+02 -.169E+01 0.182E+01 -.166E+01 -.962E-04 0.847E-04 -.430E-04
-.585E+01 0.265E+02 0.561E+02 0.595E+01 -.276E+02 -.594E+02 -.150E+00 0.962E+00 0.302E+01 -.236E-04 0.756E-04 0.698E-04
0.267E+02 0.603E+02 -.241E+01 -.287E+02 -.624E+02 0.121E+01 0.193E+01 0.207E+01 0.123E+01 0.233E-04 0.307E-04 -.600E-05
-.166E+02 0.435E+02 -.321E+02 0.192E+02 -.450E+02 0.334E+02 -.253E+01 0.144E+01 -.121E+01 -.295E-04 0.501E-04 -.466E-04
0.866E+02 -.184E+02 -.268E+02 -.933E+02 0.206E+02 0.258E+02 0.673E+01 -.215E+01 0.111E+01 0.747E-04 -.912E-05 0.450E-05
-.188E+02 -.433E+02 -.795E+02 0.223E+02 0.477E+02 0.844E+02 -.346E+01 -.425E+01 -.482E+01 -.271E-04 -.214E-04 -.656E-04
-.471E+02 -.369E+02 0.606E+02 0.525E+02 0.388E+02 -.643E+02 -.558E+01 -.201E+01 0.380E+01 -.210E-03 -.446E-04 0.884E-04
0.861E+01 -.635E+02 -.576E+02 -.884E+01 0.676E+02 0.644E+02 0.226E+00 -.388E+01 -.635E+01 -.524E-04 -.108E-03 -.187E-03
-.225E+02 -.105E+02 -.855E+02 0.220E+02 0.106E+02 0.908E+02 0.571E+00 -.512E-01 -.524E+01 -.129E-04 0.279E-04 0.103E-04
-.951E+02 0.153E+02 -.726E+01 0.100E+03 -.171E+02 0.637E+01 -.500E+01 0.172E+01 0.804E+00 -.915E-05 0.156E-04 -.549E-05
-.368E+02 -.610E+02 0.774E+02 0.398E+02 0.674E+02 -.805E+02 -.310E+01 -.657E+01 0.318E+01 -.632E-04 -.749E-04 0.455E-06
0.895E+01 -.920E+01 -.843E+02 -.863E+01 0.870E+01 0.900E+02 -.256E+00 0.539E+00 -.544E+01 -.524E-04 0.386E-04 -.603E-06
0.402E+02 0.286E+02 -.306E+01 -.435E+02 -.330E+02 0.113E+01 0.303E+01 0.425E+01 0.185E+01 -.908E-04 0.420E-04 -.423E-04
0.433E+02 -.634E+02 -.876E+01 -.460E+02 0.681E+02 0.758E+01 0.264E+01 -.455E+01 0.118E+01 -.583E-04 -.671E-05 -.170E-04
0.115E+02 -.823E+02 0.142E+02 -.117E+02 0.873E+02 -.164E+02 0.197E+00 -.494E+01 0.216E+01 -.150E-04 -.239E-04 0.106E-04
0.426E+01 -.360E+02 -.735E+02 -.404E+01 0.366E+02 0.789E+02 -.199E+00 -.592E+00 -.534E+01 -.135E-04 -.125E-04 0.413E-04
0.620E+02 -.149E+02 -.363E-01 -.669E+02 0.125E+02 -.110E+01 0.477E+01 0.234E+01 0.112E+01 -.306E-04 -.226E-04 0.558E-05
-.340E+02 -.885E+02 0.881E+02 0.358E+02 0.947E+02 -.932E+02 -.189E+01 -.626E+01 0.513E+01 -.134E-04 -.183E-04 -.302E-04
-.380E+02 -.879E+02 -.724E+02 0.384E+02 0.932E+02 0.777E+02 -.389E+00 -.565E+01 -.569E+01 -.202E-04 0.520E-04 0.982E-04
-.467E+02 0.149E+02 0.518E+02 0.474E+02 -.151E+02 -.545E+02 -.663E+00 0.147E+00 0.293E+01 0.370E-04 0.377E-04 -.438E-04
-.720E+02 0.267E+02 -.190E+02 0.745E+02 -.277E+02 0.208E+02 -.247E+01 0.884E+00 -.172E+01 0.680E-04 0.172E-05 -.119E-04
0.367E+02 0.449E+02 0.450E+00 -.392E+02 -.461E+02 0.508E+00 0.262E+01 0.131E+01 -.914E+00 -.103E-03 0.210E-05 0.706E-05
0.601E+01 0.194E+01 0.529E+02 -.649E+01 -.439E+00 -.550E+02 0.550E+00 -.168E+01 0.239E+01 -.605E-04 0.662E-04 -.425E-04
0.353E+02 -.194E+01 -.291E+02 -.379E+02 0.419E+01 0.294E+02 0.241E+01 -.206E+01 -.258E+00 -.100E-03 0.476E-04 -.239E-04
0.169E+02 0.579E+02 -.254E+02 -.179E+02 -.606E+02 0.258E+02 0.103E+01 0.284E+01 -.395E+00 -.598E-04 -.414E-04 -.120E-04
-.278E+02 -.602E+02 -.563E+02 0.294E+02 0.695E+02 0.585E+02 -.128E+01 -.773E+01 -.187E+01 0.175E-04 0.140E-03 0.383E-04
-.774E+02 0.593E+02 -.454E+02 0.844E+02 -.645E+02 0.472E+02 -.608E+01 0.456E+01 -.158E+01 0.108E-03 -.633E-04 0.250E-04
-.696E+02 0.126E+02 0.642E+02 0.738E+02 -.114E+02 -.682E+02 -.483E+01 -.138E+01 0.450E+01 0.102E-03 0.394E-04 -.827E-04
-.350E+02 0.842E+02 -.314E+02 0.368E+02 -.895E+02 0.354E+02 -.190E+01 0.542E+01 -.412E+01 0.352E-04 -.913E-04 0.768E-04
-----------------------------------------------------------------------------------------------
0.356E+02 -.554E+02 -.307E+02 0.568E-13 -.242E-12 0.163E-12 -.356E+02 0.553E+02 0.308E+02 -.118E-02 0.160E-02 -.952E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41392 10.54088 4.85191 -0.175808 0.045442 -0.039730
7.96965 7.93007 4.13169 -0.029983 0.006964 -0.013954
4.06539 9.11503 3.37414 -0.009213 -0.038414 -0.011357
19.49418 12.81485 7.33627 -0.164388 -0.283886 -0.014752
16.64316 11.62260 7.52573 0.129303 -0.024150 -0.123396
17.90963 15.51293 7.32733 -0.001295 0.026512 -0.013345
8.01608 9.79148 4.22442 0.072355 0.030638 0.029373
5.01042 10.71037 3.64122 0.002903 0.015426 -0.015092
10.73954 10.78145 5.36615 -0.006246 0.046008 -0.192147
13.35709 9.45377 5.27895 0.297979 0.198168 0.321943
11.18689 8.43254 7.24749 0.014600 0.014586 -0.320786
18.30073 11.50998 6.67674 -0.189331 0.224712 -0.130917
19.35005 14.53336 6.64796 -0.067255 -0.150811 0.116571
19.13962 8.43955 6.57088 -0.024781 -0.179681 -0.389178
17.18570 6.42308 5.52318 -0.629121 0.121009 -0.815367
17.00765 7.33982 8.41975 0.739793 -0.263369 0.429403
8.40577 10.43383 2.75184 -0.061768 0.012474 -0.037684
9.18716 10.22504 5.30466 0.119210 0.034378 0.054855
5.73823 11.24089 2.22577 0.143927 -0.161003 0.261297
3.94346 11.92137 4.06240 0.186129 0.045562 -0.089499
18.07166 11.68314 5.03785 0.173148 0.134218 0.101290
18.88482 10.00361 6.98526 0.019063 0.135905 0.085585
19.21222 14.29424 5.00038 -0.008958 0.016733 -0.115647
20.75714 15.38334 6.86548 0.217206 0.510104 0.337453
11.76258 9.50075 5.96685 0.074666 -0.093602 0.024413
10.32965 9.20423 8.51368 -0.268908 -0.039736 -0.009460
13.89912 11.10276 5.24341 0.292296 -0.189927 -0.467629
17.75827 7.40708 6.81719 0.226535 0.479320 0.793336
18.09618 7.71921 9.74018 -1.684278 -1.086463 -1.203385
18.19827 5.16828 4.93998 0.884271 -0.248108 -0.480673
6.06614 9.97331 5.73252 0.000901 0.015481 -0.005512
6.65536 11.56008 5.20649 0.005950 -0.048107 -0.009549
7.65010 10.85976 2.29441 0.025476 -0.015456 0.000461
7.81150 7.47017 5.11700 -0.014067 -0.014356 0.037681
8.91980 7.54848 3.73119 0.029039 -0.005340 -0.014683
7.16759 7.59512 3.45862 -0.032042 -0.051383 -0.026996
3.26919 9.24206 2.62228 0.031271 -0.015530 0.035460
3.59788 8.76611 4.31068 0.016893 0.012250 -0.054545
4.73487 8.31331 3.02171 -0.041397 0.043356 0.017325
5.18039 11.69632 1.58408 -0.167947 0.139613 -0.195213
3.09865 11.66338 4.45063 -0.190019 -0.055960 0.085084
11.22316 11.19174 4.00867 -0.099856 -0.062048 0.138690
10.74673 11.95259 6.29225 -0.022517 -0.012379 0.001809
14.19775 8.52852 6.12128 -0.137635 0.025464 -0.081004
13.42436 9.00270 3.87314 -0.053503 -0.134349 -0.251187
10.24905 7.43764 6.65350 -0.018734 -0.021793 0.027721
12.38447 7.76607 7.81529 0.088892 -0.036417 0.045153
9.37525 9.52309 8.35099 0.094347 -0.007262 0.046403
10.80979 9.80521 9.17203 0.060606 0.133254 0.134471
14.71859 11.38845 4.69710 -0.238218 -0.159804 0.032006
13.87946 11.61943 6.10695 -0.005682 0.287236 0.493453
19.36553 12.83536 8.43113 0.008249 0.066795 0.047721
20.52229 12.46584 7.15954 0.122179 0.000427 -0.082239
18.46619 12.50471 4.66672 -0.078444 -0.145086 0.093598
16.70615 11.52101 8.61168 0.059391 0.033162 0.246577
16.04644 10.78513 7.15755 -0.271950 -0.170348 -0.077913
16.11341 12.55248 7.28488 -0.023221 0.095551 0.003838
17.88165 16.51822 6.88424 -0.007390 0.080401 -0.023939
17.96590 15.62984 8.41969 0.028089 -0.008898 0.036314
16.95037 15.02998 7.09916 -0.052715 -0.060246 -0.019688
19.43422 15.04047 4.42140 -0.005660 0.000262 -0.020820
20.77492 16.06585 7.56624 -0.003226 -0.303024 -0.332977
19.46989 8.34030 5.10395 -0.006221 0.000824 0.182605
20.30678 8.01439 7.38124 0.079977 -0.088311 0.073981
15.91919 5.78769 6.00089 0.059506 0.029045 0.044271
16.92193 7.28406 4.30751 0.072564 -0.180494 0.271588
15.90036 8.30821 8.53535 -0.187862 0.187252 -0.001135
16.51216 5.93582 8.60156 0.031607 0.146028 -0.019033
18.26256 8.66167 9.95890 0.337404 1.587808 0.418914
18.88120 7.14225 9.93155 0.876277 -0.599171 0.216018
18.95177 5.38555 4.26130 -0.585575 -0.142043 0.511462
18.48310 4.39412 5.54306 -0.056788 0.114587 -0.097694
-----------------------------------------------------------------------------------
total drift: 0.028257 -0.034709 0.023562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3360281028 eV
energy without entropy= -383.3871841348 energy(sigma->0) = -383.35308011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.508 0.017 2.197
3 0.671 1.502 0.017 2.190
4 0.672 1.495 0.013 2.181
5 0.674 1.515 0.018 2.207
6 0.672 1.508 0.017 2.197
7 0.668 0.965 0.336 1.970
8 0.672 0.957 0.317 1.946
9 0.677 0.960 0.267 1.905
10 0.680 0.985 0.237 1.902
11 0.680 0.985 0.237 1.903
12 0.665 0.958 0.333 1.956
13 0.673 0.967 0.325 1.965
14 0.673 0.964 0.275 1.913
15 0.679 0.991 0.249 1.918
16 0.679 0.967 0.224 1.870
17 1.244 2.949 0.010 4.203
18 1.237 2.971 0.005 4.213
19 1.241 2.955 0.010 4.207
20 1.245 2.946 0.011 4.202
21 1.244 2.942 0.010 4.197
22 1.234 2.981 0.005 4.220
23 1.242 2.954 0.010 4.206
24 1.245 2.942 0.010 4.198
25 0.973 2.197 0.006 3.176
26 0.962 2.243 0.014 3.220
27 0.967 2.230 0.014 3.212
28 0.975 2.201 0.006 3.182
29 0.962 2.262 0.015 3.239
30 0.965 2.225 0.013 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.158 0.004 0.000 0.162
51 0.165 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.163 0.002 0.000 0.166
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.152 0.006 0.000 0.158
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.153 0.001 0.000 0.154
68 0.151 0.001 0.000 0.151
69 0.171 0.005 0.000 0.176
70 0.168 0.004 0.000 0.172
71 0.156 0.004 0.000 0.160
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.13 55.83 3.04 92.00
total amount of memory used by VASP MPI-rank0 563040. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8008. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 696.044
User time (sec): 622.323
System time (sec): 73.720
Elapsed time (sec): 695.565
Maximum memory used (kb): 1305248.
Average memory used (kb): N/A
Minor page faults: 382617
Major page faults: 0
Voluntary context switches: 11735