iterations/neb0_image01_iter5_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 2024.09.28 23:17:48
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.478- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202500340 0.529187450 0.305679080
0.254476610 0.399026240 0.256812240
0.124276350 0.457977290 0.206923000
0.657682190 0.636627320 0.507012620
0.561082610 0.578932070 0.508167420
0.607744880 0.773748120 0.506886290
0.256428320 0.492195790 0.263832500
0.155810560 0.537680080 0.224663850
0.347903620 0.541419980 0.339866860
0.437098880 0.476932320 0.340697680
0.362271510 0.424274820 0.464312690
0.618184930 0.572822090 0.459101250
0.655337010 0.723283230 0.462157990
0.648508150 0.420191440 0.455494810
0.583595430 0.318780280 0.385109760
0.578514260 0.364683770 0.580063210
0.269060710 0.525395160 0.166066050
0.296425690 0.512449550 0.334820060
0.180314290 0.563474930 0.130382740
0.120465070 0.598841370 0.251573270
0.615933240 0.581059830 0.349455880
0.637899600 0.498030230 0.483395720
0.651033360 0.712525090 0.351694640
0.702921360 0.764644110 0.477834410
0.382659640 0.478490850 0.381520320
0.333145650 0.462111020 0.549732980
0.459071790 0.556658660 0.346853730
0.603160070 0.367986790 0.473624960
0.613700590 0.383444420 0.667068250
0.618656030 0.256081700 0.347833930
0.190899030 0.500576220 0.364147380
0.210339270 0.580010140 0.329851390
0.243504520 0.545409920 0.135323150
0.249325240 0.376056390 0.322672790
0.286203650 0.380008900 0.230032970
0.227707500 0.381915000 0.212123530
0.097757050 0.464141260 0.156870030
0.108743540 0.440207570 0.269103680
0.146688350 0.418163440 0.183298120
0.161833770 0.586594900 0.087181290
0.092091810 0.586477950 0.277646010
0.364290000 0.561364980 0.250010610
0.346768710 0.600237160 0.400948270
0.461091670 0.424527240 0.393278400
0.439191550 0.459623500 0.243902790
0.330780060 0.375127370 0.424065560
0.401727960 0.390048300 0.503630470
0.301519770 0.478583230 0.538801330
0.349148950 0.492482790 0.593738550
0.481913030 0.571594460 0.300874970
0.464901430 0.578821920 0.406826370
0.653551150 0.638177560 0.580112810
0.691741430 0.617841720 0.494575450
0.628225180 0.623447470 0.327632190
0.561252780 0.568974780 0.580281080
0.539007060 0.541996610 0.476366870
0.546661110 0.628897590 0.497315510
0.606991040 0.824160750 0.477502920
0.609802140 0.779252040 0.579828200
0.575674500 0.749562370 0.491685190
0.659055110 0.749923610 0.313743760
0.703290520 0.799679960 0.522450140
0.660048730 0.415112250 0.358743660
0.687690400 0.399786570 0.510286600
0.541845820 0.286769580 0.417963440
0.575452030 0.361637050 0.305503600
0.541309500 0.414073210 0.586288690
0.561294280 0.295258340 0.591804610
0.620289440 0.432031800 0.681999560
0.640728650 0.354331250 0.680153700
0.643274780 0.267145780 0.303551830
0.628202580 0.218314050 0.389052470
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)
0.20250034 0.52918745 0.30567908
0.25447661 0.39902624 0.25681224
0.12427635 0.45797729 0.20692300
0.65768219 0.63662732 0.50701262
0.56108261 0.57893207 0.50816742
0.60774488 0.77374812 0.50688629
0.25642832 0.49219579 0.26383250
0.15581056 0.53768008 0.22466385
0.34790362 0.54141998 0.33986686
0.43709888 0.47693232 0.34069768
0.36227151 0.42427482 0.46431269
0.61818493 0.57282209 0.45910125
0.65533701 0.72328323 0.46215799
0.64850815 0.42019144 0.45549481
0.58359543 0.31878028 0.38510976
0.57851426 0.36468377 0.58006321
0.26906071 0.52539516 0.16606605
0.29642569 0.51244955 0.33482006
0.18031429 0.56347493 0.13038274
0.12046507 0.59884137 0.25157327
0.61593324 0.58105983 0.34945588
0.63789960 0.49803023 0.48339572
0.65103336 0.71252509 0.35169464
0.70292136 0.76464411 0.47783441
0.38265964 0.47849085 0.38152032
0.33314565 0.46211102 0.54973298
0.45907179 0.55665866 0.34685373
0.60316007 0.36798679 0.47362496
0.61370059 0.38344442 0.66706825
0.61865603 0.25608170 0.34783393
0.19089903 0.50057622 0.36414738
0.21033927 0.58001014 0.32985139
0.24350452 0.54540992 0.13532315
0.24932524 0.37605639 0.32267279
0.28620365 0.38000890 0.23003297
0.22770750 0.38191500 0.21212353
0.09775705 0.46414126 0.15687003
0.10874354 0.44020757 0.26910368
0.14668835 0.41816344 0.18329812
0.16183377 0.58659490 0.08718129
0.09209181 0.58647795 0.27764601
0.36429000 0.56136498 0.25001061
0.34676871 0.60023716 0.40094827
0.46109167 0.42452724 0.39327840
0.43919155 0.45962350 0.24390279
0.33078006 0.37512737 0.42406556
0.40172796 0.39004830 0.50363047
0.30151977 0.47858323 0.53880133
0.34914895 0.49248279 0.59373855
0.48191303 0.57159446 0.30087497
0.46490143 0.57882192 0.40682637
0.65355115 0.63817756 0.58011281
0.69174143 0.61784172 0.49457545
0.62822518 0.62344747 0.32763219
0.56125278 0.56897478 0.58028108
0.53900706 0.54199661 0.47636687
0.54666111 0.62889759 0.49731551
0.60699104 0.82416075 0.47750292
0.60980214 0.77925204 0.57982820
0.57567450 0.74956237 0.49168519
0.65905511 0.74992361 0.31374376
0.70329052 0.79967996 0.52245014
0.66004873 0.41511225 0.35874366
0.68769040 0.39978657 0.51028660
0.54184582 0.28676958 0.41796344
0.57545203 0.36163705 0.30550360
0.54130950 0.41407321 0.58628869
0.56129428 0.29525834 0.59180461
0.62028944 0.43203180 0.68199956
0.64072865 0.35433125 0.68015370
0.64327478 0.26714578 0.30355183
0.62820258 0.21831405 0.38905247
position of ions in cartesian coordinates (Angst):
6.07501020 10.58374900 4.58518620
7.63429830 7.98052480 3.85218360
3.72829050 9.15954580 3.10384500
19.73046570 12.73254640 7.60518930
16.83247830 11.57864140 7.62251130
18.23234640 15.47496240 7.60329435
7.69284960 9.84391580 3.95748750
4.67431680 10.75360160 3.36995775
10.43710860 10.82839960 5.09800290
13.11296640 9.53864640 5.11046520
10.86814530 8.48549640 6.96469035
18.54554790 11.45644180 6.88651875
19.66011030 14.46566460 6.93236985
19.45524450 8.40382880 6.83242215
17.50786290 6.37560560 5.77664640
17.35542780 7.29367540 8.70094815
8.07182130 10.50790320 2.49099075
8.89277070 10.24899100 5.02230090
5.40942870 11.26949860 1.95574110
3.61395210 11.97682740 3.77359905
18.47799720 11.62119660 5.24183820
19.13698800 9.96060460 7.25093580
19.53100080 14.25050180 5.27541960
21.08764080 15.29288220 7.16751615
11.47978920 9.56981700 5.72280480
9.99436950 9.24222040 8.24599470
13.77215370 11.13317320 5.20280595
18.09480210 7.35973580 7.10437440
18.41101770 7.66888840 10.00602375
18.55968090 5.12163400 5.21750895
5.72697090 10.01152440 5.46221070
6.31017810 11.60020280 4.94777085
7.30513560 10.90819840 2.02984725
7.47975720 7.52112780 4.84009185
8.58610950 7.60017800 3.45049455
6.83122500 7.63830000 3.18185295
2.93271150 9.28282520 2.35305045
3.26230620 8.80415140 4.03655520
4.40065050 8.36326880 2.74947180
4.85501310 11.73189800 1.30771935
2.76275430 11.72955900 4.16469015
10.92870000 11.22729960 3.75015915
10.40306130 12.00474320 6.01422405
13.83275010 8.49054480 5.89917600
13.17574650 9.19247000 3.65854185
9.92340180 7.50254740 6.36098340
12.05183880 7.80096600 7.55445705
9.04559310 9.57166460 8.08201995
10.47446850 9.84965580 8.90607825
14.45739090 11.43188920 4.51312455
13.94704290 11.57643840 6.10239555
19.60653450 12.76355120 8.70169215
20.75224290 12.35683440 7.41863175
18.84675540 12.46894940 4.91448285
16.83758340 11.37949560 8.70421620
16.17021180 10.83993220 7.14550305
16.39983330 12.57795180 7.45973265
18.20973120 16.48321500 7.16254380
18.29406420 15.58504080 8.69742300
17.27023500 14.99124740 7.37527785
19.77165330 14.99847220 4.70615640
21.09871560 15.99359920 7.83675210
19.80146190 8.30224500 5.38115490
20.63071200 7.99573140 7.65429900
16.25537460 5.73539160 6.26945160
17.26356090 7.23274100 4.58255400
16.23928500 8.28146420 8.79433035
16.83882840 5.90516680 8.87706915
18.60868320 8.64063600 10.22999340
19.22185950 7.08662500 10.20230550
19.29824340 5.34291560 4.55327745
18.84607740 4.36628100 5.83578705
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2377
Maximum index for augmentation-charges 1421 (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) : 0.1447252E+04 (-0.4419398E+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 = 13801.48480205
-Hartree energ DENC = -19320.10449937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72625008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02427040
eigenvalues EBANDS = -1103.72874261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.25203275 eV
energy without entropy = 1447.22776235 energy(sigma->0) = 1447.24394262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223087E+04 (-0.1145923E+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 = 13801.48480205
-Hartree energ DENC = -19320.10449937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72625008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03566557
eigenvalues EBANDS = -2326.82714286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.16502766 eV
energy without entropy = 224.12936209 energy(sigma->0) = 224.15313913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872552E+03 (-0.5838194E+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 = 13801.48480205
-Hartree energ DENC = -19320.10449937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72625008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03454173
eigenvalues EBANDS = -2914.08119826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09015158 eV
energy without entropy = -363.12469330 energy(sigma->0) = -363.10166549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043059E+02 (-0.7015477E+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 = 13801.48480205
-Hartree energ DENC = -19320.10449937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72625008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919913
eigenvalues EBANDS = -2984.51644717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52074309 eV
energy without entropy = -433.55994222 energy(sigma->0) = -433.53380947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572092E+01 (-0.1569594E+01)
number of electron 184.0000064 magnetization
augmentation part 8.2865510 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -19320.10449937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72625008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941944
eigenvalues EBANDS = -2986.08875921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09283482 eV
energy without entropy = -435.13225426 energy(sigma->0) = -435.10597463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598986E+02 (-0.1480740E+02)
number of electron 184.0000048 magnetization
augmentation part 6.3925485 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -19748.93879320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04236986
PAW double counting = 10121.45879502 -9975.96767621
entropy T*S EENTRO = 0.04827662
eigenvalues EBANDS = -2531.47245164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10297191 eV
energy without entropy = -389.15124853 energy(sigma->0) = -389.11906412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474189E+01 (-0.1352168E+01)
number of electron 184.0000045 magnetization
augmentation part 6.0998543 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -19891.78180691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26337586
PAW double counting = 15014.65725896 -14869.88660556
entropy T*S EENTRO = 0.02818942
eigenvalues EBANDS = -2392.63570269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62878326 eV
energy without entropy = -385.65697268 energy(sigma->0) = -385.63817974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478576E+01 (-0.2086743E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1965731 magnetization
Broyden mixing:
rms(total) = 0.43237E+00 rms(broyden)= 0.43230E+00
rms(prec ) = 0.45197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2745 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -19964.94049445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25434096
PAW double counting = 17230.70107925 -17086.14033017
entropy T*S EENTRO = 0.04123015
eigenvalues EBANDS = -2321.79254085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15020745 eV
energy without entropy = -384.19143760 energy(sigma->0) = -384.16395083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5426916E+00 (-0.1700736E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1676542 magnetization
Broyden mixing:
rms(total) = 0.13898E+00 rms(broyden)= 0.13881E+00
rms(prec ) = 0.15781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.2888 1.0829 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20047.81878617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46466663
PAW double counting = 18916.29522612 -18772.04389235
entropy T*S EENTRO = 0.02572238
eigenvalues EBANDS = -2242.25696006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60751580 eV
energy without entropy = -383.63323818 energy(sigma->0) = -383.61608993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6276570E-01 (-0.3824012E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1601248 magnetization
Broyden mixing:
rms(total) = 0.10358E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3093 1.0977 1.0219 0.7612 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20063.81196059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87456536
PAW double counting = 18973.20350161 -18828.92095665
entropy T*S EENTRO = 0.03061438
eigenvalues EBANDS = -2226.64702186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54475011 eV
energy without entropy = -383.57536448 energy(sigma->0) = -383.55495490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3091067E-01 (-0.1848967E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1555339 magnetization
Broyden mixing:
rms(total) = 0.94104E-01 rms(broyden)= 0.93932E-01
rms(prec ) = 0.11147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.2480 1.3291 1.0992 1.0992 0.9117 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20073.11478082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09017405
PAW double counting = 18999.12577682 -18854.81898010
entropy T*S EENTRO = 0.04119573
eigenvalues EBANDS = -2217.56373276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51383944 eV
energy without entropy = -383.55503516 energy(sigma->0) = -383.52757135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2090517E-01 (-0.2361601E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1586735 magnetization
Broyden mixing:
rms(total) = 0.86749E-01 rms(broyden)= 0.86494E-01
rms(prec ) = 0.10003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.0463 1.9106 1.0628 1.0628 0.7602 0.7602 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20088.05076093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32122335
PAW double counting = 18981.90948778 -18837.54421297
entropy T*S EENTRO = 0.04428888
eigenvalues EBANDS = -2202.89946802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49293427 eV
energy without entropy = -383.53722315 energy(sigma->0) = -383.50769723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1413681E-01 (-0.1695219E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1539296 magnetization
Broyden mixing:
rms(total) = 0.74644E-01 rms(broyden)= 0.74375E-01
rms(prec ) = 0.87608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.1292 2.1292 1.0906 1.0906 0.7949 0.7949 0.4271 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20098.16772937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50684048
PAW double counting = 18972.21448366 -18827.82528352
entropy T*S EENTRO = 0.04583563
eigenvalues EBANDS = -2192.97945200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47879745 eV
energy without entropy = -383.52463309 energy(sigma->0) = -383.49407600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1399062E-01 (-0.6495068E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1527240 magnetization
Broyden mixing:
rms(total) = 0.41933E-01 rms(broyden)= 0.41736E-01
rms(prec ) = 0.52118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.5686 2.5686 1.0946 1.0946 0.9419 0.9419 0.8411 0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20109.46593719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69535974
PAW double counting = 18966.70517798 -18822.29118631
entropy T*S EENTRO = 0.04399373
eigenvalues EBANDS = -2181.87872244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46480684 eV
energy without entropy = -383.50880056 energy(sigma->0) = -383.47947141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2451290E-02 (-0.2018681E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1502489 magnetization
Broyden mixing:
rms(total) = 0.32465E-01 rms(broyden)= 0.32323E-01
rms(prec ) = 0.39476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.9292 2.6057 1.1295 1.1295 1.0789 0.9313 0.9313 0.5621 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20126.75367809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94687400
PAW double counting = 18945.12213774 -18800.67310927
entropy T*S EENTRO = 0.04494633
eigenvalues EBANDS = -2164.87603389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46235555 eV
energy without entropy = -383.50730187 energy(sigma->0) = -383.47733766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4539116E-02 (-0.1280759E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1493562 magnetization
Broyden mixing:
rms(total) = 0.21118E-01 rms(broyden)= 0.21057E-01
rms(prec ) = 0.26591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
3.3683 2.5210 1.1607 1.1607 0.9835 0.9835 0.9898 0.7326 0.7326 0.4078
0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20135.19644497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04422178
PAW double counting = 18930.52418836 -18786.06697358
entropy T*S EENTRO = 0.04635340
eigenvalues EBANDS = -2156.54474731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46689466 eV
energy without entropy = -383.51324806 energy(sigma->0) = -383.48234580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6792131E-02 (-0.2731786E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1486607 magnetization
Broyden mixing:
rms(total) = 0.16726E-01 rms(broyden)= 0.16686E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
3.6785 2.5054 1.3982 1.0249 1.0249 1.1892 1.1892 0.8230 0.8230 0.5555
0.4159 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20141.61339983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09603593
PAW double counting = 18917.58485042 -18773.12155253
entropy T*S EENTRO = 0.04820072
eigenvalues EBANDS = -2150.19432915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47368679 eV
energy without entropy = -383.52188752 energy(sigma->0) = -383.48975370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1013416E-01 (-0.3644763E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1474988 magnetization
Broyden mixing:
rms(total) = 0.15324E-01 rms(broyden)= 0.15272E-01
rms(prec ) = 0.18140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
3.7558 2.5189 1.3790 1.3790 1.0450 1.0450 0.9984 0.9984 0.6906 0.6906
0.5506 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20148.23089005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13847085
PAW double counting = 18909.64312921 -18765.17969474
entropy T*S EENTRO = 0.05088823
eigenvalues EBANDS = -2143.63223210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48382096 eV
energy without entropy = -383.53470918 energy(sigma->0) = -383.50078370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4472897E-02 (-0.2552438E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1483199 magnetization
Broyden mixing:
rms(total) = 0.92308E-02 rms(broyden)= 0.92179E-02
rms(prec ) = 0.11372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
3.9785 2.5732 1.9068 1.4621 1.0810 1.0810 1.0331 1.0331 0.8235 0.8235
0.4148 0.4148 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20150.05972243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13885647
PAW double counting = 18908.54334082 -18764.07883155
entropy T*S EENTRO = 0.05040460
eigenvalues EBANDS = -2141.80884940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48829385 eV
energy without entropy = -383.53869845 energy(sigma->0) = -383.50509538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6690396E-02 (-0.1897913E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1481493 magnetization
Broyden mixing:
rms(total) = 0.16037E-01 rms(broyden)= 0.16011E-01
rms(prec ) = 0.17381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
4.6382 2.5085 2.0718 0.8633 0.8633 1.1865 0.9941 0.9941 0.8958 0.8958
0.9721 0.8232 0.5593 0.4144 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20152.82516029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14633367
PAW double counting = 18910.23377485 -18765.76897845
entropy T*S EENTRO = 0.04934239
eigenvalues EBANDS = -2139.05680406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49498425 eV
energy without entropy = -383.54432664 energy(sigma->0) = -383.51143171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1371983E-03 (-0.3762052E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1486489 magnetization
Broyden mixing:
rms(total) = 0.13255E-01 rms(broyden)= 0.13219E-01
rms(prec ) = 0.15132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
4.9413 2.5714 2.1858 1.1106 1.1106 1.2027 1.0651 1.0651 0.7881 0.7881
0.8436 0.8436 0.5367 0.5367 0.4142 0.4142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20154.15434604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15826268
PAW double counting = 18905.31907185 -18760.85169614
entropy T*S EENTRO = 0.05074396
eigenvalues EBANDS = -2137.74339102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49484705 eV
energy without entropy = -383.54559101 energy(sigma->0) = -383.51176170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4701439E-02 (-0.6108127E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1482743 magnetization
Broyden mixing:
rms(total) = 0.94514E-02 rms(broyden)= 0.94451E-02
rms(prec ) = 0.10894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
5.7793 2.7967 2.4165 1.2828 1.2099 1.2099 1.1075 1.1075 0.9266 0.9266
0.7016 0.7016 0.6347 0.6347 0.5606 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20155.54566507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16026993
PAW double counting = 18907.88633767 -18763.41942751
entropy T*S EENTRO = 0.05063833
eigenvalues EBANDS = -2136.35820949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49954849 eV
energy without entropy = -383.55018682 energy(sigma->0) = -383.51642793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5265129E-02 (-0.1284903E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1477247 magnetization
Broyden mixing:
rms(total) = 0.59788E-02 rms(broyden)= 0.59345E-02
rms(prec ) = 0.66197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
6.3819 3.1612 2.4230 1.6209 1.3268 1.3268 1.0368 1.0368 1.0656 1.0656
0.6833 0.6833 0.7128 0.7128 0.6057 0.6057 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20156.87407636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15923729
PAW double counting = 18913.03753288 -18768.57094106
entropy T*S EENTRO = 0.04968039
eigenvalues EBANDS = -2135.03275440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50481362 eV
energy without entropy = -383.55449401 energy(sigma->0) = -383.52137375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4025971E-02 (-0.3188034E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1476301 magnetization
Broyden mixing:
rms(total) = 0.47339E-02 rms(broyden)= 0.47326E-02
rms(prec ) = 0.51897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
6.7215 3.2253 2.2815 1.9165 1.3421 1.3421 1.1401 1.1401 1.0405 1.0405
0.6768 0.6768 0.8334 0.6740 0.6740 0.6869 0.5911 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20157.56838420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15466461
PAW double counting = 18915.89557144 -18771.42840372
entropy T*S EENTRO = 0.04973075
eigenvalues EBANDS = -2134.33852613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50883959 eV
energy without entropy = -383.55857034 energy(sigma->0) = -383.52541651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1362507E-02 (-0.1134753E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1478738 magnetization
Broyden mixing:
rms(total) = 0.19599E-02 rms(broyden)= 0.19372E-02
rms(prec ) = 0.22478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.2384 3.4358 2.1943 2.1943 1.4869 1.4869 1.1489 1.1489 0.9959 0.9959
0.6795 0.6795 0.9330 0.9330 0.7113 0.7113 0.6555 0.5966 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20157.79364909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15202654
PAW double counting = 18915.51316038 -18771.04511094
entropy T*S EENTRO = 0.05000909
eigenvalues EBANDS = -2134.11314572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51020210 eV
energy without entropy = -383.56021118 energy(sigma->0) = -383.52687179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1286902E-02 (-0.8664921E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1478460 magnetization
Broyden mixing:
rms(total) = 0.20558E-02 rms(broyden)= 0.20510E-02
rms(prec ) = 0.22948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
7.5319 3.6340 2.3244 2.3244 1.4899 1.4899 1.0692 1.0692 1.1001 1.1001
0.6767 0.6767 0.9591 0.9591 0.8943 0.7043 0.7043 0.4141 0.4141 0.6114
0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20157.95807967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14959253
PAW double counting = 18915.60029160 -18771.13212241
entropy T*S EENTRO = 0.05007430
eigenvalues EBANDS = -2133.94775301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51148900 eV
energy without entropy = -383.56156330 energy(sigma->0) = -383.52818043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7862689E-03 (-0.3106936E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1477703 magnetization
Broyden mixing:
rms(total) = 0.14878E-02 rms(broyden)= 0.14850E-02
rms(prec ) = 0.16584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
7.7225 4.1600 2.5048 2.5048 1.5710 1.3755 1.3755 1.1462 1.1462 0.6784
0.6784 0.9995 0.9995 0.9111 0.9111 0.6965 0.6965 0.4141 0.4141 0.7717
0.6635 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.05681343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14894481
PAW double counting = 18915.77555397 -18771.30748320
entropy T*S EENTRO = 0.05012117
eigenvalues EBANDS = -2133.84910623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51227527 eV
energy without entropy = -383.56239643 energy(sigma->0) = -383.52898232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6483184E-03 (-0.3075368E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1477342 magnetization
Broyden mixing:
rms(total) = 0.11652E-02 rms(broyden)= 0.11648E-02
rms(prec ) = 0.12817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
7.9288 4.4769 2.4090 2.4090 1.8087 1.4585 1.4585 1.1409 1.1409 1.0120
1.0120 0.6789 0.6789 0.8965 0.8965 0.8481 0.8481 0.7066 0.7066 0.4141
0.4141 0.6297 0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.10073715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14786689
PAW double counting = 18916.16001227 -18771.69213386
entropy T*S EENTRO = 0.05007594
eigenvalues EBANDS = -2133.80451533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51292359 eV
energy without entropy = -383.56299952 energy(sigma->0) = -383.52961556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2010468E-03 (-0.1810481E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1477244 magnetization
Broyden mixing:
rms(total) = 0.55904E-03 rms(broyden)= 0.55137E-03
rms(prec ) = 0.63322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
8.1127 4.8978 2.5959 2.5959 1.8616 1.5921 1.5921 1.1725 1.1725 0.6791
0.6791 1.0020 1.0020 0.9562 0.9562 0.9611 0.9611 0.8431 0.7016 0.7016
0.4141 0.4141 0.6412 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.12690973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14733219
PAW double counting = 18916.22870067 -18771.76095329
entropy T*S EENTRO = 0.04996924
eigenvalues EBANDS = -2133.77777136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51312463 eV
energy without entropy = -383.56309387 energy(sigma->0) = -383.52978105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2242131E-03 (-0.1000055E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1477257 magnetization
Broyden mixing:
rms(total) = 0.40344E-03 rms(broyden)= 0.40308E-03
rms(prec ) = 0.44611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
8.3775 5.1117 2.6849 2.6467 1.7423 1.7423 1.3668 1.3668 0.6791 0.6791
0.9194 0.9194 1.0064 1.0064 1.0399 1.0399 1.0886 0.9753 0.7034 0.7034
0.4141 0.4141 0.7354 0.6067 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.16037601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14711317
PAW double counting = 18915.86787417 -18771.40016612
entropy T*S EENTRO = 0.04999102
eigenvalues EBANDS = -2133.74429272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51334885 eV
energy without entropy = -383.56333987 energy(sigma->0) = -383.53001252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7157032E-04 (-0.2818506E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1477323 magnetization
Broyden mixing:
rms(total) = 0.27279E-03 rms(broyden)= 0.27249E-03
rms(prec ) = 0.30512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
8.3830 5.5028 2.9103 2.5420 1.8751 1.8751 1.3010 1.3010 0.6791 0.6791
1.0858 1.0858 0.9811 0.9811 1.0648 1.0648 0.9781 0.9781 0.4141 0.4141
0.6987 0.6987 0.7899 0.7899 0.6065 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.17791616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14721877
PAW double counting = 18915.81014002 -18771.34241698
entropy T*S EENTRO = 0.05000053
eigenvalues EBANDS = -2133.72695425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51342042 eV
energy without entropy = -383.56342095 energy(sigma->0) = -383.53008726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5160930E-04 (-0.1929320E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1477221 magnetization
Broyden mixing:
rms(total) = 0.21591E-03 rms(broyden)= 0.21525E-03
rms(prec ) = 0.24601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
8.6980 5.7750 3.4551 2.5322 2.1488 1.7504 1.7504 1.1716 1.1716 1.2496
1.1841 1.1841 0.6791 0.6791 1.0049 1.0049 0.9257 0.9257 0.9017 0.9017
0.4141 0.4141 0.7022 0.7022 0.6063 0.6452 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.18132628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14717468
PAW double counting = 18915.78997355 -18771.32226970
entropy T*S EENTRO = 0.04999808
eigenvalues EBANDS = -2133.72353000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347203 eV
energy without entropy = -383.56347011 energy(sigma->0) = -383.53013805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4859592E-04 (-0.2174318E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1477165 magnetization
Broyden mixing:
rms(total) = 0.27840E-03 rms(broyden)= 0.27814E-03
rms(prec ) = 0.30251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
8.6784 6.1316 3.4313 2.5073 2.0945 1.9750 1.6752 1.6752 0.6791 0.6791
1.0594 1.0594 0.9315 0.9315 1.0195 1.0195 1.0857 1.0857 0.4141 0.4141
0.9255 0.9255 0.7025 0.7025 0.6070 0.6397 0.7611 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.19521655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14723030
PAW double counting = 18915.64268484 -18771.17491550
entropy T*S EENTRO = 0.05000618
eigenvalues EBANDS = -2133.70981755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352062 eV
energy without entropy = -383.56352681 energy(sigma->0) = -383.53018935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1342843E-04 (-0.6618425E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1477210 magnetization
Broyden mixing:
rms(total) = 0.16028E-03 rms(broyden)= 0.16004E-03
rms(prec ) = 0.17235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
8.7166 6.3061 3.5341 2.4640 2.4640 2.3725 1.5887 1.5887 1.1725 1.1725
0.6791 0.6791 0.9226 0.9226 0.9853 0.9853 1.0835 1.0835 0.9537 0.9537
0.9724 0.4141 0.4141 0.7022 0.7022 0.7849 0.7849 0.6065 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.19593186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14718724
PAW double counting = 18915.68957263 -18771.22180645
entropy T*S EENTRO = 0.05000810
eigenvalues EBANDS = -2133.70907136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353405 eV
energy without entropy = -383.56354215 energy(sigma->0) = -383.53020342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1081509E-04 (-0.6636055E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1477323 magnetization
Broyden mixing:
rms(total) = 0.10268E-03 rms(broyden)= 0.10186E-03
rms(prec ) = 0.11301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
8.7520 6.6524 3.6848 2.6157 2.6157 2.1745 1.5892 1.5892 1.2443 1.2443
1.3218 1.1665 1.1665 0.6791 0.6791 0.9912 0.9912 0.9149 0.9149 0.9259
0.9259 0.4141 0.4141 0.7017 0.7017 0.8983 0.8699 0.7595 0.6066 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.20050872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14718697
PAW double counting = 18915.69463661 -18771.22687086
entropy T*S EENTRO = 0.04999769
eigenvalues EBANDS = -2133.70449421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354486 eV
energy without entropy = -383.56354256 energy(sigma->0) = -383.53021076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7897133E-05 (-0.3862376E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1477323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.48480205
-Hartree energ DENC = -20158.20286558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14724311
PAW double counting = 18915.68178325 -18771.21402246
entropy T*S EENTRO = 0.05000151
eigenvalues EBANDS = -2133.70220024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51355276 eV
energy without entropy = -383.56355428 energy(sigma->0) = -383.53021993
--------------------------------------------------------------------------------------------------------
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 -57.5926 2 -57.4341 3 -57.9729 4 -57.6508 5 -57.5628
6 -58.0242 7 -93.0777 8 -93.5291 9 -93.0581 10 -92.7915
11 -92.7830 12 -93.1732 13 -93.5775 14 -93.1370 15 -92.8338
16 -92.7986 17 -79.3770 18 -79.7179 19 -80.4385 20 -80.2493
21 -79.4967 22 -79.8075 23 -80.5029 24 -80.3033 25 -71.9817
26 -72.2368 27 -72.2522 28 -71.9480 29 -72.1602 30 -72.3400
31 -41.7099 32 -41.6158 33 -43.4220 34 -41.2297 35 -41.1843
36 -41.2903 37 -41.7693 38 -41.8038 39 -41.7396 40 -44.7621
41 -44.6949 42 -39.7664 43 -39.7381 44 -39.6990 45 -39.7685
46 -39.7320 47 -39.8135 48 -42.9273 49 -42.9487 50 -42.9271
51 -42.9608 52 -41.7656 53 -41.6810 54 -43.5317 55 -41.3728
56 -41.3062 57 -41.4447 58 -41.8223 59 -41.8487 60 -41.7945
61 -44.8260 62 -44.7467 63 -39.9185 64 -39.8467 65 -39.8595
66 -39.8362 67 -39.7458 68 -39.8034 69 -42.9177 70 -42.9196
71 -43.0418 72 -43.0643
E-fermi : -5.1916 XC(G=0): -1.0387 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -25.0137 2.00000
3 -24.5206 2.00000
4 -24.4562 2.00000
5 -24.1514 2.00000
6 -24.0685 2.00000
7 -23.6421 2.00000
8 -23.5367 2.00000
9 -20.5249 2.00000
10 -20.5098 2.00000
11 -20.3388 2.00000
12 -20.3242 2.00000
13 -19.5591 2.00000
14 -19.5377 2.00000
15 -17.2955 2.00000
16 -17.2348 2.00000
17 -16.7992 2.00000
18 -16.7077 2.00000
19 -16.3918 2.00000
20 -16.2844 2.00000
21 -13.7143 2.00000
22 -13.5990 2.00000
23 -13.3725 2.00000
24 -13.2346 2.00000
25 -12.8108 2.00000
26 -12.7712 2.00000
27 -12.5689 2.00000
28 -12.5173 2.00000
29 -12.2660 2.00000
30 -12.1396 2.00000
31 -11.7028 2.00000
32 -11.6266 2.00000
33 -11.4514 2.00000
34 -11.3623 2.00000
35 -11.3176 2.00000
36 -11.3142 2.00000
37 -10.5633 2.00000
38 -10.5207 2.00000
39 -10.2449 2.00000
40 -10.1807 2.00000
41 -10.0085 2.00000
42 -9.9297 2.00000
43 -9.8533 2.00000
44 -9.7893 2.00000
45 -9.6598 2.00000
46 -9.6307 2.00000
47 -9.5589 2.00000
48 -9.4857 2.00000
49 -9.4581 2.00000
50 -9.3917 2.00000
51 -9.2728 2.00000
52 -9.1702 2.00000
53 -9.1607 2.00000
54 -9.1008 2.00000
55 -9.0872 2.00000
56 -8.9522 2.00000
57 -8.8017 2.00000
58 -8.7264 2.00000
59 -8.6499 2.00000
60 -8.6356 2.00000
61 -8.4750 2.00000
62 -8.4495 2.00000
63 -8.2252 2.00000
64 -8.1969 2.00000
65 -8.1079 2.00000
66 -8.0783 2.00000
67 -7.9334 2.00000
68 -7.9286 2.00000
69 -7.8625 2.00000
70 -7.7966 2.00000
71 -7.5339 2.00000
72 -7.4724 2.00000
73 -7.4305 2.00000
74 -7.3568 2.00000
75 -7.1988 2.00000
76 -7.1048 2.00000
77 -7.0789 2.00000
78 -7.0494 2.00000
79 -6.8754 2.00000
80 -6.8623 2.00000
81 -6.7661 2.00000
82 -6.7376 2.00000
83 -6.7054 2.00000
84 -6.5723 2.00000
85 -6.0992 2.00000
86 -6.0427 2.00000
87 -5.9610 2.00000
88 -5.9006 2.00001
89 -5.4013 2.05895
90 -5.3989 2.05701
91 -5.3494 1.97435
92 -5.3288 1.90967
93 -0.8354 -0.00000
94 -0.7688 -0.00000
95 -0.3728 -0.00000
96 -0.3472 -0.00000
97 -0.2080 -0.00000
98 -0.1103 -0.00000
99 -0.0656 -0.00000
100 -0.0434 -0.00000
101 0.1386 0.00000
102 0.2366 0.00000
103 0.2837 0.00000
104 0.3338 0.00000
105 0.3715 0.00000
106 0.4080 0.00000
107 0.5100 0.00000
108 0.5216 0.00000
109 0.5406 0.00000
110 0.5972 0.00000
111 0.6345 0.00000
112 0.6609 0.00000
113 0.6719 0.00000
114 0.6973 0.00000
115 0.7510 0.00000
116 0.7590 0.00000
117 0.7985 0.00000
118 0.8164 0.00000
119 0.8288 0.00000
120 0.8445 0.00000
121 0.9057 0.00000
122 0.9156 0.00000
123 0.9246 0.00000
124 1.0294 0.00000
125 1.0493 0.00000
126 1.0807 0.00000
127 1.0985 0.00000
128 1.1125 0.00000
129 1.1415 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.204 -0.038 0.015 0.032 -0.006
-3.071 1.328 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.37921 3577.82380 5158.26890 590.19231 -453.18655 1366.96226
Hartree 7063.00595 5705.91606 7389.28167 491.28849 -380.16875 1323.97561
E(xc) -723.81251 -724.03169 -723.85270 0.27847 -0.29795 -0.11240
Local -14120.19226-11272.78532-14514.51137 -1073.38129 811.70317 -2692.75999
n-local -65.33647 -63.03537 -64.63981 0.06108 -0.26903 -1.23153
augment 10.96320 10.21448 10.06972 -0.36982 1.46689 -0.06161
Kinetic 2745.95509 2742.04156 2721.34692 -7.83155 20.68452 3.21853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2750352 -11.0937461 -11.2739180 0.2376757 -0.0676962 -0.0091224
in kB -2.0071784 -1.9749054 -2.0069795 0.0423110 -0.0120513 -0.0016240
external PRESSURE = -1.9963544 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.924E+02 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.207E-04 -.365E-05 0.430E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.306E+00 -.302E+01 -.266E+00 0.839E-04 -.250E-04 -.176E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.248E+00 0.141E-04 0.218E-04 0.231E-05
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.267E+01 -.170E+00 0.259E+01 -.586E-04 -.285E-04 0.362E-04
0.884E+02 -.527E+02 -.857E+02 -.856E+02 0.521E+02 0.844E+02 -.284E+01 0.552E+00 0.124E+01 -.736E-04 0.211E-04 0.580E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.125E+01 -.217E-04 -.117E-03 0.823E-04
0.785E+02 0.547E+02 -.158E+01 -.807E+02 -.565E+02 -.434E-03 0.219E+01 0.183E+01 0.159E+01 0.482E-04 -.223E-04 -.677E-04
0.112E+03 0.230E+02 -.220E+02 -.113E+03 -.259E+02 0.236E+02 0.149E+00 0.288E+01 -.162E+01 0.811E-06 0.129E-04 0.106E-04
-.317E+02 -.159E+03 0.260E+02 0.334E+02 0.162E+03 -.272E+02 -.163E+01 -.247E+01 0.120E+01 0.287E-03 -.708E-04 0.392E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.995E+00 0.870E+00 -.841E-04 0.188E-03 0.533E-04
0.907E+01 0.161E+03 -.742E+02 -.925E+01 -.164E+03 0.755E+02 0.179E+00 0.218E+01 -.138E+01 0.205E-03 0.587E-04 -.256E-03
-.240E+02 -.477E+02 -.467E+02 0.223E+02 0.505E+02 0.471E+02 0.178E+01 -.280E+01 -.361E+00 -.827E-04 0.152E-03 0.323E-04
-.373E+02 -.867E+02 -.564E+02 0.352E+02 0.863E+02 0.591E+02 0.203E+01 0.391E+00 -.262E+01 -.470E-04 -.107E-03 0.127E-04
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.217E+01 0.147E+01 0.185E-03 0.105E-03 0.217E-03
0.600E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.183E+01 0.342E+00 0.158E+01 -.514E-03 0.524E-03 0.240E-03
0.831E+02 0.107E+03 -.978E+02 -.844E+02 -.107E+03 0.997E+02 0.138E+01 0.194E+00 -.193E+01 0.350E-03 0.194E-03 0.767E-03
-.934E+02 -.655E+02 0.260E+03 0.129E+03 0.629E+02 -.270E+03 -.361E+02 0.254E+01 0.104E+02 0.130E-03 -.426E-04 -.456E-04
0.663E+02 -.556E+02 -.104E+03 -.732E+02 0.527E+02 0.122E+03 0.693E+01 0.290E+01 -.177E+02 0.268E-03 -.471E-04 0.916E-05
0.581E+02 -.111E+03 0.242E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.168E+01 0.656E-04 -.686E-04 -.427E-04
0.227E+03 -.228E+03 -.516E+02 -.211E+03 0.261E+03 0.430E+02 -.159E+02 -.332E+02 0.861E+01 0.294E-04 0.250E-07 0.971E-04
-.201E+02 0.263E+02 0.288E+03 0.500E+01 -.551E+02 -.307E+03 0.152E+02 0.288E+02 0.187E+02 -.380E-04 0.797E-04 -.331E-05
-.193E+03 0.454E+02 -.829E+02 0.198E+03 -.435E+02 0.977E+02 -.529E+01 -.184E+01 -.147E+02 0.412E-04 0.126E-03 0.188E-03
-.790E+02 -.116E+03 0.249E+03 0.683E+02 0.831E+02 -.254E+03 0.107E+02 0.328E+02 0.559E+01 -.382E-04 -.147E-03 -.523E-04
-.304E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.476E+01 -.263E+02 0.139E+02 0.233E+02 -.115E-03 -.155E-03 0.521E-04
-.183E+02 0.486E+02 -.583E+01 0.182E+02 -.502E+02 0.617E+01 0.112E+00 0.164E+01 -.340E+00 0.249E-03 0.902E-04 -.271E-04
0.900E+02 0.406E+02 -.200E+03 -.889E+02 -.558E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.939E-04 0.180E-03 -.110E-03
-.130E+02 -.121E+03 0.601E+02 -.813E+00 0.121E+03 -.647E+02 0.138E+02 -.201E+00 0.467E+01 -.215E-03 0.192E-05 -.352E-04
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0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.247E-05 0.351E-05 0.235E-04
0.793E+01 -.737E+02 -.428E+02 -.679E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.250E-05 0.274E-05 0.185E-04
0.443E+02 -.462E+02 0.773E+02 -.505E+02 0.495E+02 -.812E+02 0.615E+01 -.334E+01 0.395E+01 0.439E-04 -.202E-04 0.298E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.198E-04 -.454E-05 -.579E-05
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0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.248E-04 -.899E-05 -.537E-05
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.183E-05 0.426E-05 -.582E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.460E-07 0.806E-05 0.119E-04
0.187E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.328E-05 0.653E-05 -.484E-05
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 0.162E-04 -.156E-04 -.530E-05
0.112E+03 0.318E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.737E+01 0.187E+01 -.337E+01 0.144E-04 0.395E-05 0.150E-04
-.141E+02 -.342E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.864E+00 0.286E+01 0.372E-04 -.199E-04 0.291E-04
0.636E+01 -.625E+02 -.270E+02 -.642E+01 0.649E+02 0.289E+02 0.606E-01 -.245E+01 -.190E+01 0.378E-04 -.261E-04 -.230E-05
-.168E+02 0.409E+02 -.861E+01 0.183E+02 -.430E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.585E-04 0.449E-04 -.133E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.727E+00 0.299E+01 -.194E-04 0.320E-04 0.526E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.217E+00 0.195E+01 0.205E+01 0.125E+01 0.324E-04 0.734E-05 -.254E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.167E-04 0.275E-04 -.424E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.214E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.911E-04 0.542E-04 -.196E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.421E+01 -.474E+01 0.655E-04 0.878E-04 0.551E-04
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.216E+01 0.494E+01 -.106E-03 -.348E-04 0.812E-04
-.567E+01 -.537E+02 -.598E+02 0.683E+01 0.569E+02 0.661E+02 -.116E+01 -.318E+01 -.632E+01 -.417E-04 -.593E-04 -.102E-03
-.194E+02 -.999E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.550E+00 -.103E+00 -.523E+01 -.163E-04 -.721E-05 0.660E-05
-.926E+02 0.164E+02 -.780E+01 0.975E+02 -.182E+02 0.696E+01 -.489E+01 0.182E+01 0.844E+00 -.234E-04 -.430E-05 0.653E-05
-.349E+02 -.622E+02 0.740E+02 0.379E+02 0.690E+02 -.769E+02 -.297E+01 -.688E+01 0.288E+01 -.744E-05 -.492E-05 -.142E-07
0.162E+02 -.331E+01 -.800E+02 -.163E+02 0.231E+01 0.853E+02 0.255E-01 0.999E+00 -.529E+01 -.127E-04 0.466E-05 0.717E-05
0.465E+02 0.254E+02 0.763E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.232E-04 0.316E-04 0.146E-04
0.424E+02 -.632E+02 -.928E+01 -.446E+02 0.680E+02 0.850E+01 0.214E+01 -.482E+01 0.778E+00 -.132E-04 -.262E-04 0.140E-04
0.115E+02 -.816E+02 0.139E+02 -.116E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 -.663E-05 -.251E-04 0.146E-04
0.472E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.230E+00 -.555E+00 -.532E+01 -.760E-05 -.219E-04 0.409E-04
0.626E+02 -.139E+02 -.375E+00 -.673E+02 0.116E+02 -.727E+00 0.474E+01 0.232E+01 0.110E+01 -.144E-04 -.294E-04 0.159E-04
-.349E+02 -.886E+02 0.866E+02 0.370E+02 0.949E+02 -.916E+02 -.205E+01 -.627E+01 0.504E+01 -.107E-04 -.387E-04 -.783E-05
-.367E+02 -.901E+02 -.711E+02 0.370E+02 0.962E+02 0.767E+02 -.343E+00 -.605E+01 -.568E+01 -.143E-04 -.163E-04 0.299E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.725E+00 0.157E+00 0.298E+01 0.511E-04 0.675E-04 0.891E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.139E-04 0.180E-04 0.639E-04
0.384E+02 0.423E+02 -.578E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.118E-03 0.293E-04 0.541E-04
0.820E+01 0.483E+00 0.514E+02 -.874E+01 0.130E+01 -.539E+02 0.538E+00 -.179E+01 0.249E+01 -.719E-04 0.104E-03 -.166E-04
0.395E+02 -.361E+01 -.263E+02 -.418E+02 0.561E+01 0.265E+02 0.231E+01 -.201E+01 -.196E+00 0.346E-04 0.139E-04 0.776E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.250E+02 0.110E+01 0.286E+01 -.392E+00 0.298E-04 0.649E-04 0.790E-04
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.167E+01 -.744E-04 -.342E-03 -.621E-04
-.748E+02 0.570E+02 -.444E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.299E-03 0.235E-03 -.595E-04
-.695E+02 0.113E+02 0.645E+02 0.746E+02 -.978E+01 -.693E+02 -.514E+01 -.153E+01 0.477E+01 0.292E-03 0.993E-04 -.219E-03
-.344E+02 0.828E+02 -.332E+02 0.364E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.115E-03 -.257E-03 0.252E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.583E+02 -.319E+02 0.782E-13 0.185E-12 -.256E-12 -.393E+02 0.583E+02 0.318E+02 0.636E-03 0.145E-02 0.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07501 10.58375 4.58519 0.001237 0.000809 -0.011918
7.63430 7.98052 3.85218 0.006894 -0.006976 0.002027
3.72829 9.15955 3.10385 0.000737 -0.009005 -0.000728
19.73047 12.73255 7.60519 -0.004515 0.012401 0.009142
16.83248 11.57864 7.62251 0.000260 0.002010 -0.008604
18.23235 15.47496 7.60329 -0.003302 -0.013764 0.001263
7.69285 9.84392 3.95749 0.012497 0.010944 0.003555
4.67432 10.75360 3.36996 -0.003687 0.003953 0.005557
10.43711 10.82840 5.09800 0.004224 -0.015730 0.007897
13.11297 9.53865 5.11047 -0.001565 0.001832 -0.000496
10.86815 8.48550 6.96469 -0.000289 0.011138 -0.002927
18.54555 11.45644 6.88652 0.003361 -0.017653 0.007378
19.66011 14.46566 6.93237 -0.027461 -0.009035 -0.004691
19.45524 8.40383 6.83242 0.004552 -0.005867 0.001410
17.50786 6.37561 5.77665 0.012222 0.005275 -0.005861
17.35543 7.29368 8.70095 -0.005069 -0.002055 0.017764
8.07182 10.50790 2.49099 0.000369 -0.015841 0.008220
8.89277 10.24899 5.02230 -0.008135 -0.009853 -0.015508
5.40943 11.26950 1.95574 0.005973 -0.007607 0.000460
3.61395 11.97683 3.77360 0.019309 -0.003908 -0.000411
18.47800 11.62120 5.24184 0.008832 0.012652 -0.006142
19.13699 9.96060 7.25094 0.001348 0.024593 0.004163
19.53100 14.25050 5.27542 0.019851 -0.000226 -0.003752
21.08764 15.29288 7.16752 0.011967 0.014871 -0.002210
11.47979 9.56982 5.72280 -0.002627 0.005599 0.003690
9.99437 9.24222 8.24599 -0.011203 -0.013355 -0.013905
13.77215 11.13317 5.20281 -0.013119 -0.001981 0.041499
18.09480 7.35974 7.10437 0.006926 0.002694 -0.013081
18.41102 7.66889 10.00602 -0.001633 -0.016198 -0.004426
18.55968 5.12163 5.21751 -0.003446 0.020626 -0.016876
5.72697 10.01152 5.46221 -0.003735 -0.003293 0.002146
6.31018 11.60020 4.94777 0.004382 0.006988 -0.002683
7.30514 10.90820 2.02985 -0.006743 0.006987 -0.010398
7.47976 7.52113 4.84009 -0.001050 -0.004244 -0.002393
8.58611 7.60018 3.45049 -0.006203 -0.001681 0.005043
6.83123 7.63830 3.18185 -0.004279 -0.000198 -0.000233
2.93271 9.28283 2.35305 -0.001525 0.003797 -0.000858
3.26231 8.80415 4.03656 -0.000821 0.004642 -0.001126
4.40065 8.36327 2.74947 -0.006149 0.003539 0.002479
4.85501 11.73190 1.30772 -0.006295 0.004812 -0.003793
2.76275 11.72956 4.16469 -0.011298 -0.007464 0.007752
10.92870 11.22730 3.75016 0.003739 0.005667 -0.005112
10.40306 12.00474 6.01422 0.000231 0.004613 0.002241
13.83275 8.49054 5.89918 0.000599 -0.006989 -0.000469
13.17575 9.19247 3.65854 -0.000189 -0.002802 0.000589
9.92340 7.50255 6.36098 0.001803 0.000071 -0.001788
12.05184 7.80097 7.55446 0.004685 -0.004103 -0.000896
9.04559 9.57166 8.08202 0.003318 -0.003347 -0.000561
10.47447 9.84966 8.90608 0.000670 0.008702 0.005820
14.45739 11.43189 4.51312 0.020635 0.007270 -0.017181
13.94704 11.57644 6.10240 0.002384 -0.007074 -0.018458
19.60653 12.76355 8.70169 0.003864 0.000752 -0.008080
20.75224 12.35683 7.41863 0.007398 0.004153 -0.002465
18.84676 12.46895 4.91448 -0.005444 -0.011351 0.002356
16.83758 11.37950 8.70422 -0.007993 0.000513 0.016443
16.17021 10.83993 7.14550 -0.001851 -0.001435 0.004275
16.39983 12.57795 7.45973 -0.004998 -0.002260 0.002187
18.20973 16.48321 7.16254 -0.001469 0.010792 -0.003992
18.29406 15.58504 8.69742 -0.000435 0.003020 0.000646
17.27023 14.99125 7.37528 0.007359 0.007091 0.003269
19.77165 14.99847 4.70616 0.003143 -0.000771 -0.001689
21.09872 15.99360 7.83675 -0.000400 0.005412 0.003137
19.80146 8.30224 5.38115 -0.001118 0.000177 0.003245
20.63071 7.99573 7.65430 0.001939 -0.001448 0.003347
16.25537 5.73539 6.26945 -0.008233 0.001002 0.001894
17.26356 7.23274 4.58255 -0.000447 -0.002153 0.003930
16.23928 8.28146 8.79433 -0.003404 -0.006312 0.001512
16.83883 5.90517 8.87707 0.004335 -0.003201 -0.001685
18.60868 8.64064 10.22999 -0.000007 0.007111 -0.001543
19.22186 7.08663 10.20231 -0.006494 0.008117 0.000724
19.29824 5.34292 4.55328 -0.013967 -0.001390 0.004503
18.84608 4.36628 5.83579 -0.000446 -0.014054 0.005377
-----------------------------------------------------------------------------------
total drift: -0.000510 -0.009666 -0.007389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135527616 eV
energy without entropy= -383.5635542763 energy(sigma->0) = -383.53021993
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 749.910
User time (sec): 674.389
System time (sec): 75.521
Elapsed time (sec): 752.271
Maximum memory used (kb): 1304980.
Average memory used (kb): N/A
Minor page faults: 400300
Major page faults: 0
Voluntary context switches: 13489