iterations/neb0_image01_iter72_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:34:50
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 1.11 8 1.86 7 1.88
2 0.255 0.399 0.257- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 38 1.10 37 1.10 39 1.10 8 1.88
4 0.658 0.636 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.86
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 1.66 18 1.66 2 1.87 1 1.88
8 0.156 0.538 0.225- 19 1.68 20 1.68 1 1.86 3 1.88
9 0.348 0.542 0.340- 43 1.49 42 1.49 18 1.66 25 1.76
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.86 4 1.89
13 0.655 0.723 0.462- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.648 0.420 0.455- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.584 0.318 0.385- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.578 0.365 0.579- 67 1.49 68 1.49 28 1.74 29 1.74
17 0.269 0.526 0.167- 33 0.98 7 1.66
18 0.296 0.513 0.336- 7 1.66 9 1.66
19 0.180 0.564 0.131- 40 0.97 8 1.68
20 0.120 0.599 0.251- 41 0.95 8 1.68
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 0.650 0.713 0.352- 61 0.97 13 1.67
24 0.703 0.764 0.478- 62 0.98 13 1.66
25 0.382 0.478 0.381- 10 1.75 9 1.76 11 1.76
26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72
27 0.459 0.557 0.346- 50 1.01 51 1.04 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.74 15 1.76
29 0.614 0.384 0.667- 69 1.00 70 1.01 16 1.74
30 0.619 0.256 0.348- 72 1.02 71 1.03 15 1.72
31 0.191 0.500 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.11
33 0.243 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 0.586 0.087- 19 0.97
41 0.092 0.587 0.277- 20 0.95
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 0.394- 10 1.50
45 0.439 0.460 0.243- 10 1.50
46 0.331 0.375 0.424- 11 1.48
47 0.401 0.390 0.504- 11 1.48
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.01
50 0.482 0.572 0.301- 27 1.01
51 0.465 0.579 0.408- 27 1.04
52 0.653 0.638 0.580- 4 1.10
53 0.692 0.617 0.495- 4 1.10
54 0.628 0.624 0.328- 21 0.98
55 0.562 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 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.749 0.491- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.799 0.522- 24 0.98
63 0.660 0.415 0.358- 14 1.49
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.286 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.50
67 0.542 0.415 0.586- 16 1.49
68 0.561 0.296 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.00
70 0.641 0.354 0.680- 29 1.01
71 0.644 0.267 0.304- 30 1.03
72 0.628 0.218 0.390- 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)
0.202546000 0.529125290 0.306088610
0.254567440 0.399059480 0.256638630
0.124271730 0.457904990 0.206778560
0.657689450 0.636419370 0.506941170
0.561179080 0.579018810 0.507893660
0.607833180 0.773613390 0.507279580
0.256321760 0.492247410 0.263945170
0.155953300 0.537782850 0.225027770
0.347802180 0.541739760 0.339795440
0.437036780 0.476991870 0.340511680
0.362087980 0.423854440 0.464934000
0.618065260 0.572749000 0.458708140
0.655255000 0.722913640 0.462168140
0.648353650 0.419833690 0.454913320
0.583694550 0.318342540 0.385332270
0.578350200 0.364932020 0.578957390
0.269233990 0.526294300 0.166706270
0.296075960 0.512696160 0.335604900
0.180368030 0.563808510 0.130675320
0.119966460 0.598925590 0.250832990
0.615863370 0.581238620 0.349068180
0.637561020 0.497584890 0.483126060
0.650160980 0.712696170 0.351897030
0.703004170 0.763567600 0.478087560
0.382428950 0.478000460 0.381487800
0.333363610 0.462462710 0.549580310
0.458944990 0.557160220 0.346018270
0.603191730 0.368010370 0.474241250
0.614111990 0.383732240 0.667008620
0.618645440 0.255821760 0.348083980
0.190905100 0.500183610 0.364321710
0.210265050 0.580112500 0.330191260
0.243425600 0.545347500 0.135348340
0.249483280 0.376472830 0.322550460
0.286310160 0.380275460 0.229934510
0.227823470 0.382095270 0.212142460
0.097626030 0.463852310 0.156689270
0.108872590 0.439971170 0.269151510
0.146989780 0.418258750 0.183233810
0.161996210 0.586388250 0.087240800
0.092182110 0.587077410 0.277231400
0.364218010 0.561219490 0.249547620
0.346841890 0.600437340 0.401150530
0.461143500 0.424862030 0.393623660
0.439250490 0.459534010 0.243061140
0.330759360 0.375308760 0.424491510
0.401498240 0.390313160 0.503651360
0.301543100 0.478911140 0.539183290
0.349391330 0.492221250 0.593731610
0.481752290 0.571525250 0.300589370
0.464603970 0.578945210 0.407617880
0.653441130 0.637893740 0.580031510
0.691683570 0.617174710 0.495076840
0.628250910 0.623647500 0.327502490
0.561645060 0.568825210 0.579934780
0.539136550 0.542181120 0.475788140
0.546846140 0.629087730 0.497276160
0.607102680 0.823972050 0.477290390
0.609679230 0.779149640 0.580449530
0.575817610 0.749160130 0.491296240
0.658807750 0.749890290 0.313870660
0.703392100 0.799430360 0.522331280
0.660018820 0.415091280 0.358426100
0.687510850 0.399959610 0.509950690
0.541967270 0.286372750 0.417881980
0.575489980 0.361615230 0.305447230
0.541523760 0.414705480 0.586160050
0.561121110 0.295698030 0.592199680
0.620412710 0.431700300 0.682465380
0.640721800 0.354250370 0.680000160
0.643800930 0.267173970 0.303640720
0.628498070 0.218482550 0.389772480
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)
0.20254600 0.52912529 0.30608861
0.25456744 0.39905948 0.25663863
0.12427173 0.45790499 0.20677856
0.65768945 0.63641937 0.50694117
0.56117908 0.57901881 0.50789366
0.60783318 0.77361339 0.50727958
0.25632176 0.49224741 0.26394517
0.15595330 0.53778285 0.22502777
0.34780218 0.54173976 0.33979544
0.43703678 0.47699187 0.34051168
0.36208798 0.42385444 0.46493400
0.61806526 0.57274900 0.45870814
0.65525500 0.72291364 0.46216814
0.64835365 0.41983369 0.45491332
0.58369455 0.31834254 0.38533227
0.57835020 0.36493202 0.57895739
0.26923399 0.52629430 0.16670627
0.29607596 0.51269616 0.33560490
0.18036803 0.56380851 0.13067532
0.11996646 0.59892559 0.25083299
0.61586337 0.58123862 0.34906818
0.63756102 0.49758489 0.48312606
0.65016098 0.71269617 0.35189703
0.70300417 0.76356760 0.47808756
0.38242895 0.47800046 0.38148780
0.33336361 0.46246271 0.54958031
0.45894499 0.55716022 0.34601827
0.60319173 0.36801037 0.47424125
0.61411199 0.38373224 0.66700862
0.61864544 0.25582176 0.34808398
0.19090510 0.50018361 0.36432171
0.21026505 0.58011250 0.33019126
0.24342560 0.54534750 0.13534834
0.24948328 0.37647283 0.32255046
0.28631016 0.38027546 0.22993451
0.22782347 0.38209527 0.21214246
0.09762603 0.46385231 0.15668927
0.10887259 0.43997117 0.26915151
0.14698978 0.41825875 0.18323381
0.16199621 0.58638825 0.08724080
0.09218211 0.58707741 0.27723140
0.36421801 0.56121949 0.24954762
0.34684189 0.60043734 0.40115053
0.46114350 0.42486203 0.39362366
0.43925049 0.45953401 0.24306114
0.33075936 0.37530876 0.42449151
0.40149824 0.39031316 0.50365136
0.30154310 0.47891114 0.53918329
0.34939133 0.49222125 0.59373161
0.48175229 0.57152525 0.30058937
0.46460397 0.57894521 0.40761788
0.65344113 0.63789374 0.58003151
0.69168357 0.61717471 0.49507684
0.62825091 0.62364750 0.32750249
0.56164506 0.56882521 0.57993478
0.53913655 0.54218112 0.47578814
0.54684614 0.62908773 0.49727616
0.60710268 0.82397205 0.47729039
0.60967923 0.77914964 0.58044953
0.57581761 0.74916013 0.49129624
0.65880775 0.74989029 0.31387066
0.70339210 0.79943036 0.52233128
0.66001882 0.41509128 0.35842610
0.68751085 0.39995961 0.50995069
0.54196727 0.28637275 0.41788198
0.57548998 0.36161523 0.30544723
0.54152376 0.41470548 0.58616005
0.56112111 0.29569803 0.59219968
0.62041271 0.43170030 0.68246538
0.64072180 0.35425037 0.68000016
0.64380093 0.26717397 0.30364072
0.62849807 0.21848255 0.38977248
position of ions in cartesian coordinates (Angst):
6.07638000 10.58250580 4.59132915
7.63702320 7.98118960 3.84957945
3.72815190 9.15809980 3.10167840
19.73068350 12.72838740 7.60411755
16.83537240 11.58037620 7.61840490
18.23499540 15.47226780 7.60919370
7.68965280 9.84494820 3.95917755
4.67859900 10.75565700 3.37541655
10.43406540 10.83479520 5.09693160
13.11110340 9.53983740 5.10767520
10.86263940 8.47708880 6.97401000
18.54195780 11.45498000 6.88062210
19.65765000 14.45827280 6.93252210
19.45060950 8.39667380 6.82369980
17.51083650 6.36685080 5.77998405
17.35050600 7.29864040 8.68436085
8.07701970 10.52588600 2.50059405
8.88227880 10.25392320 5.03407350
5.41104090 11.27617020 1.96012980
3.59899380 11.97851180 3.76249485
18.47590110 11.62477240 5.23602270
19.12683060 9.95169780 7.24689090
19.50482940 14.25392340 5.27845545
21.09012510 15.27135200 7.17131340
11.47286850 9.56000920 5.72231700
10.00090830 9.24925420 8.24370465
13.76834970 11.14320440 5.19027405
18.09575190 7.36020740 7.11361875
18.42335970 7.67464480 10.00512930
18.55936320 5.11643520 5.22125970
5.72715300 10.00367220 5.46482565
6.30795150 11.60225000 4.95286890
7.30276800 10.90695000 2.03022510
7.48449840 7.52945660 4.83825690
8.58930480 7.60550920 3.44901765
6.83470410 7.64190540 3.18213690
2.92878090 9.27704620 2.35033905
3.26617770 8.79942340 4.03727265
4.40969340 8.36517500 2.74850715
4.85988630 11.72776500 1.30861200
2.76546330 11.74154820 4.15847100
10.92654030 11.22438980 3.74321430
10.40525670 12.00874680 6.01725795
13.83430500 8.49724060 5.90435490
13.17751470 9.19068020 3.64591710
9.92278080 7.50617520 6.36737265
12.04494720 7.80626320 7.55477040
9.04629300 9.57822280 8.08774935
10.48173990 9.84442500 8.90597415
14.45256870 11.43050500 4.50884055
13.93811910 11.57890420 6.11426820
19.60323390 12.75787480 8.70047265
20.75050710 12.34349420 7.42615260
18.84752730 12.47295000 4.91253735
16.84935180 11.37650420 8.69902170
16.17409650 10.84362240 7.13682210
16.40538420 12.58175460 7.45914240
18.21308040 16.47944100 7.15935585
18.29037690 15.58299280 8.70674295
17.27452830 14.98320260 7.36944360
19.76423250 14.99780580 4.70805990
21.10176300 15.98860720 7.83496920
19.80056460 8.30182560 5.37639150
20.62532550 7.99919220 7.64926035
16.25901810 5.72745500 6.26822970
17.26469940 7.23230460 4.58170845
16.24571280 8.29410960 8.79240075
16.83363330 5.91396060 8.88299520
18.61238130 8.63400600 10.23698070
19.22165400 7.08500740 10.20000240
19.31402790 5.34347940 4.55461080
18.85494210 4.36965100 5.84658720
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2385
Maximum index for augmentation-charges 1420 (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) : 0.1446363E+04 (-0.4418804E+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 = 13801.04088045
-Hartree energ DENC = -19321.06787220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65765563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02816778
eigenvalues EBANDS = -1103.14530507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.36347878 eV
energy without entropy = 1446.33531100 energy(sigma->0) = 1446.35408952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222222E+04 (-0.1145132E+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 = 13801.04088045
-Hartree energ DENC = -19321.06787220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65765563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03600735
eigenvalues EBANDS = -2325.37483424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14178918 eV
energy without entropy = 224.10578183 energy(sigma->0) = 224.12978673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869995E+03 (-0.5835526E+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 = 13801.04088045
-Hartree energ DENC = -19321.06787220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65765563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03335450
eigenvalues EBANDS = -2912.37172434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85775377 eV
energy without entropy = -362.89110827 energy(sigma->0) = -362.86887194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7052712E+02 (-0.7025097E+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 = 13801.04088045
-Hartree energ DENC = -19321.06787220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65765563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04084792
eigenvalues EBANDS = -2982.90633793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38487394 eV
energy without entropy = -433.42572187 energy(sigma->0) = -433.39848992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574533E+01 (-0.1572031E+01)
number of electron 184.0000067 magnetization
augmentation part 8.2840281 magnetization
Broyden mixing:
rms(total) = 0.42548E+01 rms(broyden)= 0.42523E+01
rms(prec ) = 0.44150E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -19321.06787220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65765563
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04106376
eigenvalues EBANDS = -2984.48108702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95940719 eV
energy without entropy = -435.00047095 energy(sigma->0) = -434.97309511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593729E+02 (-0.1478608E+02)
number of electron 184.0000052 magnetization
augmentation part 6.3906471 magnetization
Broyden mixing:
rms(total) = 0.20769E+01 rms(broyden)= 0.20761E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -19749.42083335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95867507
PAW double counting = 10105.32635752 -9959.82873946
entropy T*S EENTRO = 0.05546733
eigenvalues EBANDS = -2530.39562718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02211401 eV
energy without entropy = -389.07758134 energy(sigma->0) = -389.04060312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454252E+01 (-0.1374677E+01)
number of electron 184.0000048 magnetization
augmentation part 6.0974105 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -19892.16400801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.15806052
PAW double counting = 14974.94409707 -14830.16392288
entropy T*S EENTRO = 0.03688972
eigenvalues EBANDS = -2391.66156484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56786237 eV
energy without entropy = -385.60475209 energy(sigma->0) = -385.58015894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1465477E+01 (-0.2114622E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1917101 magnetization
Broyden mixing:
rms(total) = 0.44500E+00 rms(broyden)= 0.44489E+00
rms(prec ) = 0.46574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
2.2073 1.0644 1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -19964.72107850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.12847330
PAW double counting = 17166.42510286 -17021.85161666
entropy T*S EENTRO = 0.04747553
eigenvalues EBANDS = -2321.41332789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10238531 eV
energy without entropy = -384.14986084 energy(sigma->0) = -384.11821048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5347759E+00 (-0.2369505E+00)
number of electron 184.0000049 magnetization
augmentation part 6.1735543 magnetization
Broyden mixing:
rms(total) = 0.15567E+00 rms(broyden)= 0.15543E+00
rms(prec ) = 0.17411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.3108 1.0562 1.0562 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20044.34160940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.11378842
PAW double counting = 18766.33663507 -18622.05200117
entropy T*S EENTRO = 0.04109645
eigenvalues EBANDS = -2244.94810485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56760944 eV
energy without entropy = -383.60870589 energy(sigma->0) = -383.58130825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8232512E-01 (-0.3920717E-01)
number of electron 184.0000049 magnetization
augmentation part 6.1560524 magnetization
Broyden mixing:
rms(total) = 0.10922E+00 rms(broyden)= 0.10906E+00
rms(prec ) = 0.12484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
2.2947 1.1475 0.9281 0.7534 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20064.30152381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80153321
PAW double counting = 18939.39721558 -18795.11048417
entropy T*S EENTRO = 0.03548753
eigenvalues EBANDS = -2225.59009872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48528432 eV
energy without entropy = -383.52077185 energy(sigma->0) = -383.49711349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3342037E-01 (-0.6740280E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1545381 magnetization
Broyden mixing:
rms(total) = 0.68457E-01 rms(broyden)= 0.68411E-01
rms(prec ) = 0.84815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.1996 1.4842 1.0478 1.0478 0.7489 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20072.96396543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95095245
PAW double counting = 18934.34496152 -18790.02293616
entropy T*S EENTRO = 0.04138012
eigenvalues EBANDS = -2217.08484250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45186395 eV
energy without entropy = -383.49324407 energy(sigma->0) = -383.46565733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3093037E-01 (-0.4436476E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1557515 magnetization
Broyden mixing:
rms(total) = 0.49558E-01 rms(broyden)= 0.49504E-01
rms(prec ) = 0.65245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.1902 1.5537 1.1732 1.1732 0.9480 0.6059 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20090.01801408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23288462
PAW double counting = 18906.04067535 -18761.65481091
entropy T*S EENTRO = 0.05163095
eigenvalues EBANDS = -2200.35588557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42093359 eV
energy without entropy = -383.47256454 energy(sigma->0) = -383.43814390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9286108E-02 (-0.6379473E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1502962 magnetization
Broyden mixing:
rms(total) = 0.73166E-01 rms(broyden)= 0.72989E-01
rms(prec ) = 0.85600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.1526 2.1526 1.1059 1.1059 0.8314 0.8314 0.5779 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20101.25956553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45283286
PAW double counting = 18908.22543009 -18763.82064147
entropy T*S EENTRO = 0.05025003
eigenvalues EBANDS = -2189.34253950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41164748 eV
energy without entropy = -383.46189751 energy(sigma->0) = -383.42839749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8460827E-02 (-0.6947022E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1503737 magnetization
Broyden mixing:
rms(total) = 0.59936E-01 rms(broyden)= 0.59779E-01
rms(prec ) = 0.68741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.2968 2.2968 1.0701 1.0701 1.0175 1.0175 0.5319 0.5319 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20110.72042075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59691165
PAW double counting = 18892.79022670 -18748.36181349
entropy T*S EENTRO = 0.04977031
eigenvalues EBANDS = -2180.04044711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40318665 eV
energy without entropy = -383.45295696 energy(sigma->0) = -383.41977675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9401490E-03 (-0.1589896E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1482260 magnetization
Broyden mixing:
rms(total) = 0.52861E-01 rms(broyden)= 0.52641E-01
rms(prec ) = 0.62782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.4469 2.4469 1.1095 1.1095 1.0576 1.0576 0.6460 0.6460 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20117.56055988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69644283
PAW double counting = 18887.49310546 -18743.05290260
entropy T*S EENTRO = 0.05435300
eigenvalues EBANDS = -2173.31715167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40412680 eV
energy without entropy = -383.45847980 energy(sigma->0) = -383.42224447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1564065E-02 (-0.1493066E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1486962 magnetization
Broyden mixing:
rms(total) = 0.33575E-01 rms(broyden)= 0.33483E-01
rms(prec ) = 0.40956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.9851 2.5886 1.1335 1.1335 1.0034 1.0034 0.9858 0.6209 0.6209 0.3150
0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20126.53441008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80709032
PAW double counting = 18871.76046610 -18727.30341534
entropy T*S EENTRO = 0.05150072
eigenvalues EBANDS = -2164.46638051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40256273 eV
energy without entropy = -383.45406346 energy(sigma->0) = -383.41972964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5298278E-02 (-0.1211688E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1463687 magnetization
Broyden mixing:
rms(total) = 0.46626E-01 rms(broyden)= 0.46404E-01
rms(prec ) = 0.52897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
3.2279 2.5345 1.1220 1.1220 1.1103 1.0780 1.0780 0.8143 0.4657 0.4657
0.3439 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20136.98321496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94314070
PAW double counting = 18859.43616072 -18714.96571127
entropy T*S EENTRO = 0.04867572
eigenvalues EBANDS = -2154.16949799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40786101 eV
energy without entropy = -383.45653674 energy(sigma->0) = -383.42408625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4392862E-02 (-0.1199030E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1467029 magnetization
Broyden mixing:
rms(total) = 0.14183E-01 rms(broyden)= 0.13941E-01
rms(prec ) = 0.17999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.7866 2.4705 1.1910 1.1910 1.2513 1.0776 1.0776 0.9379 0.8015 0.4705
0.4705 0.3398 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20141.92361092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98540144
PAW double counting = 18851.84851981 -18707.37550422
entropy T*S EENTRO = 0.04976792
eigenvalues EBANDS = -2149.27941395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41225387 eV
energy without entropy = -383.46202179 energy(sigma->0) = -383.42884318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1000982E-01 (-0.2634290E-03)
number of electron 184.0000049 magnetization
augmentation part 6.1462793 magnetization
Broyden mixing:
rms(total) = 0.13715E-01 rms(broyden)= 0.13697E-01
rms(prec ) = 0.16114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
4.1908 2.4815 1.6311 1.6311 1.0819 1.0819 1.0177 1.0177 0.8361 0.8361
0.4624 0.4624 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20148.90115691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03662283
PAW double counting = 18844.54871267 -18700.07112255
entropy T*S EENTRO = 0.05003833
eigenvalues EBANDS = -2142.36794412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42226370 eV
energy without entropy = -383.47230202 energy(sigma->0) = -383.43894314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9371023E-02 (-0.1234278E-03)
number of electron 184.0000049 magnetization
augmentation part 6.1465188 magnetization
Broyden mixing:
rms(total) = 0.12954E-01 rms(broyden)= 0.12952E-01
rms(prec ) = 0.14728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
5.6883 2.5363 2.5363 1.0978 1.0978 1.0535 1.0535 1.1172 1.0268 1.0268
0.7361 0.4682 0.4682 0.3401 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20153.01838252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04515118
PAW double counting = 18841.92258478 -18697.44319829
entropy T*S EENTRO = 0.05017657
eigenvalues EBANDS = -2138.27055249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43163472 eV
energy without entropy = -383.48181129 energy(sigma->0) = -383.44836024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7707306E-02 (-0.7903692E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1458663 magnetization
Broyden mixing:
rms(total) = 0.67078E-02 rms(broyden)= 0.66854E-02
rms(prec ) = 0.76084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
6.0755 2.7790 2.5052 1.2460 1.2460 1.2213 0.9732 0.9732 1.0640 1.0640
0.7591 0.7591 0.4668 0.4668 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20156.59890252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05727360
PAW double counting = 18843.74284218 -18699.26335484
entropy T*S EENTRO = 0.04995260
eigenvalues EBANDS = -2134.70973910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43934203 eV
energy without entropy = -383.48929462 energy(sigma->0) = -383.45599289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4080606E-02 (-0.3174050E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1457073 magnetization
Broyden mixing:
rms(total) = 0.50430E-02 rms(broyden)= 0.50260E-02
rms(prec ) = 0.56559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
6.3236 2.9532 2.4939 1.4152 1.4152 1.1930 1.0243 1.0243 1.0564 1.0564
0.7929 0.7929 0.6013 0.4675 0.4675 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20157.33553890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05435405
PAW double counting = 18847.25596699 -18702.77664181
entropy T*S EENTRO = 0.04973433
eigenvalues EBANDS = -2133.97388334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44342263 eV
energy without entropy = -383.49315696 energy(sigma->0) = -383.46000074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2862835E-02 (-0.1255589E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1457004 magnetization
Broyden mixing:
rms(total) = 0.30571E-02 rms(broyden)= 0.30531E-02
rms(prec ) = 0.35553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
7.0282 3.2675 2.3603 1.5740 1.5740 1.4168 1.0639 1.0639 0.9688 0.9688
0.8720 0.8720 0.7771 0.7771 0.4670 0.4670 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20157.72317682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05023816
PAW double counting = 18850.04482350 -18705.56551386
entropy T*S EENTRO = 0.04966404
eigenvalues EBANDS = -2133.58490653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44628547 eV
energy without entropy = -383.49594950 energy(sigma->0) = -383.46284015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2697356E-02 (-0.1147064E-04)
number of electron 184.0000049 magnetization
augmentation part 6.1457997 magnetization
Broyden mixing:
rms(total) = 0.11617E-02 rms(broyden)= 0.11542E-02
rms(prec ) = 0.14929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
7.3969 3.6070 2.3654 2.3654 1.3276 1.3276 0.9900 0.9900 1.0732 1.0732
1.0685 0.8713 0.8713 0.7699 0.7699 0.4670 0.4670 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.06730545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04291393
PAW double counting = 18850.64980950 -18706.16974439
entropy T*S EENTRO = 0.04957546
eigenvalues EBANDS = -2133.23681792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44898282 eV
energy without entropy = -383.49855828 energy(sigma->0) = -383.46550798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1906200E-02 (-0.9137450E-05)
number of electron 184.0000049 magnetization
augmentation part 6.1457441 magnetization
Broyden mixing:
rms(total) = 0.26715E-02 rms(broyden)= 0.26645E-02
rms(prec ) = 0.29827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
7.7988 4.1511 2.4913 2.4913 1.5173 1.5173 1.1944 1.1944 0.9882 0.9882
0.9084 0.9084 0.9647 0.9035 0.9035 0.7298 0.4671 0.4671 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.23397586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03993955
PAW double counting = 18851.95467783 -18707.47439860
entropy T*S EENTRO = 0.04942820
eigenvalues EBANDS = -2133.06914618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45088902 eV
energy without entropy = -383.50031722 energy(sigma->0) = -383.46736509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9871315E-03 (-0.4270526E-05)
number of electron 184.0000049 magnetization
augmentation part 6.1456999 magnetization
Broyden mixing:
rms(total) = 0.95492E-03 rms(broyden)= 0.95019E-03
rms(prec ) = 0.10789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
8.0519 4.8046 2.6456 2.6456 1.9163 1.3651 1.3651 1.2414 0.9863 0.9863
1.0535 0.8883 0.8883 0.9373 0.9373 0.8318 0.7475 0.4671 0.4671 0.3400
0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.31369894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03850731
PAW double counting = 18851.84085887 -18707.36082962
entropy T*S EENTRO = 0.04952417
eigenvalues EBANDS = -2132.98882400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45187615 eV
energy without entropy = -383.50140033 energy(sigma->0) = -383.46838421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4295214E-03 (-0.2192972E-05)
number of electron 184.0000049 magnetization
augmentation part 6.1456763 magnetization
Broyden mixing:
rms(total) = 0.94249E-03 rms(broyden)= 0.93518E-03
rms(prec ) = 0.10283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
8.1840 4.9730 2.6349 2.6349 1.5823 1.4466 1.4466 1.1776 1.1776 1.0051
1.0051 0.9602 0.9602 0.8633 0.8633 0.8686 0.8686 0.7275 0.4671 0.4671
0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.36203708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03849709
PAW double counting = 18851.39848538 -18706.91857901
entropy T*S EENTRO = 0.04960195
eigenvalues EBANDS = -2132.94086005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45230568 eV
energy without entropy = -383.50190762 energy(sigma->0) = -383.46883966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6671786E-04 (-0.2399332E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1456639 magnetization
Broyden mixing:
rms(total) = 0.33224E-03 rms(broyden)= 0.33072E-03
rms(prec ) = 0.37976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
8.3233 5.2662 2.7255 2.7255 1.8010 1.8010 1.3164 1.3164 0.9807 0.9807
1.1788 1.0849 1.0849 0.8648 0.8648 0.9253 0.9253 0.8530 0.7455 0.4671
0.4671 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.37369872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03845339
PAW double counting = 18851.47711642 -18706.99721909
entropy T*S EENTRO = 0.04956388
eigenvalues EBANDS = -2132.92917433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45237239 eV
energy without entropy = -383.50193627 energy(sigma->0) = -383.46889369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1373520E-03 (-0.3789919E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1456725 magnetization
Broyden mixing:
rms(total) = 0.27941E-03 rms(broyden)= 0.27845E-03
rms(prec ) = 0.31660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
8.5185 5.5338 2.9665 2.5660 1.8469 1.8469 1.4332 1.4332 0.9892 0.9892
1.0950 1.0950 1.0965 0.8679 0.8679 0.9724 0.9724 0.8992 0.8992 0.7391
0.4671 0.4671 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.39309134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03832124
PAW double counting = 18851.07365430 -18706.59371559
entropy T*S EENTRO = 0.04955898
eigenvalues EBANDS = -2132.90982339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45250975 eV
energy without entropy = -383.50206873 energy(sigma->0) = -383.46902941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5392711E-04 (-0.1393861E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1456795 magnetization
Broyden mixing:
rms(total) = 0.23176E-03 rms(broyden)= 0.23111E-03
rms(prec ) = 0.26466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
8.6190 5.8067 3.2428 2.4185 1.9991 1.9991 1.6504 1.3583 1.3583 0.9904
0.9904 1.1880 1.1880 0.8694 0.8694 0.9894 0.9894 0.9955 0.8868 0.8868
0.7405 0.4671 0.4671 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.40391375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03826448
PAW double counting = 18850.98551583 -18706.50557558
entropy T*S EENTRO = 0.04957560
eigenvalues EBANDS = -2132.89901629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45256367 eV
energy without entropy = -383.50213927 energy(sigma->0) = -383.46908887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4477564E-04 (-0.1336012E-06)
number of electron 184.0000049 magnetization
augmentation part 6.1456792 magnetization
Broyden mixing:
rms(total) = 0.14974E-03 rms(broyden)= 0.14895E-03
rms(prec ) = 0.16620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
8.7341 6.1237 3.4554 2.5166 2.5166 2.2647 1.4763 1.4763 1.1890 1.1890
0.9854 0.9854 1.1227 1.1227 1.0214 1.0214 0.8704 0.8704 0.3400 0.3400
0.4671 0.4671 0.9079 0.9079 0.8371 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.41310760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03832225
PAW double counting = 18850.98065806 -18706.50072064
entropy T*S EENTRO = 0.04956994
eigenvalues EBANDS = -2132.88991650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45260845 eV
energy without entropy = -383.50217839 energy(sigma->0) = -383.46913176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1645312E-04 (-0.7033130E-07)
number of electron 184.0000049 magnetization
augmentation part 6.1456743 magnetization
Broyden mixing:
rms(total) = 0.10906E-03 rms(broyden)= 0.10863E-03
rms(prec ) = 0.11972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
8.7763 6.4117 4.0149 2.5570 2.5570 1.5667 1.5667 1.3828 1.3828 1.3838
1.2244 1.2244 0.9897 0.9897 1.0097 1.0097 0.8726 0.8726 0.3400 0.3400
0.4671 0.4671 0.9556 0.9556 0.8566 0.8566 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.41764453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03832338
PAW double counting = 18850.99019252 -18706.51025907
entropy T*S EENTRO = 0.04956368
eigenvalues EBANDS = -2132.88538693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45262490 eV
energy without entropy = -383.50218859 energy(sigma->0) = -383.46914613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7563185E-05 (-0.3584820E-07)
number of electron 184.0000049 magnetization
augmentation part 6.1456743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.04088045
-Hartree energ DENC = -20158.41904165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03833424
PAW double counting = 18850.94532718 -18706.46537829
entropy T*S EENTRO = 0.04956453
eigenvalues EBANDS = -2132.88402453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45263247 eV
energy without entropy = -383.50219700 energy(sigma->0) = -383.46915398
--------------------------------------------------------------------------------------------------------
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 -57.6363 2 -57.4572 3 -57.9785 4 -57.6329 5 -57.5566
6 -58.0198 7 -93.0941 8 -93.5610 9 -93.0887 10 -92.8103
11 -92.7687 12 -93.1601 13 -93.5570 14 -93.1171 15 -92.8542
16 -92.8121 17 -79.3846 18 -79.6939 19 -80.4463 20 -80.2230
21 -79.4895 22 -79.7618 23 -80.5152 24 -80.2932 25 -71.9606
26 -72.2539 27 -72.2503 28 -71.9617 29 -72.1562 30 -72.3151
31 -41.7427 32 -41.6407 33 -43.3984 34 -41.2819 35 -41.2246
36 -41.3441 37 -41.7391 38 -41.7800 39 -41.7118 40 -44.8232
41 -44.8740 42 -39.7891 43 -39.7704 44 -39.7053 45 -39.7308
46 -39.7992 47 -39.8840 48 -42.9110 49 -43.0298 50 -43.0234
51 -42.7872 52 -41.7496 53 -41.6644 54 -43.5219 55 -41.3757
56 -41.3078 57 -41.4415 58 -41.7936 59 -41.8093 60 -41.7573
61 -44.8107 62 -44.6446 63 -39.9528 64 -39.8170 65 -39.8892
66 -39.8039 67 -39.7574 68 -39.8215 69 -43.0184 70 -42.9611
71 -42.8841 72 -43.0394
E-fermi : -5.1827 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0585 2.00000
2 -25.0362 2.00000
3 -24.4912 2.00000
4 -24.4908 2.00000
5 -24.1185 2.00000
6 -24.0470 2.00000
7 -23.6118 2.00000
8 -23.5100 2.00000
9 -20.5036 2.00000
10 -20.4916 2.00000
11 -20.3160 2.00000
12 -20.3149 2.00000
13 -19.6048 2.00000
14 -19.4764 2.00000
15 -17.2721 2.00000
16 -17.2362 2.00000
17 -16.7842 2.00000
18 -16.7172 2.00000
19 -16.3821 2.00000
20 -16.3202 2.00000
21 -13.6912 2.00000
22 -13.6228 2.00000
23 -13.3541 2.00000
24 -13.2168 2.00000
25 -12.8052 2.00000
26 -12.7840 2.00000
27 -12.5635 2.00000
28 -12.5458 2.00000
29 -12.2628 2.00000
30 -12.1138 2.00000
31 -11.6857 2.00000
32 -11.6049 2.00000
33 -11.3924 2.00000
34 -11.3874 2.00000
35 -11.3546 2.00000
36 -11.3438 2.00000
37 -10.5505 2.00000
38 -10.5144 2.00000
39 -10.2214 2.00000
40 -10.1825 2.00000
41 -9.9952 2.00000
42 -9.9253 2.00000
43 -9.8466 2.00000
44 -9.7719 2.00000
45 -9.6656 2.00000
46 -9.6166 2.00000
47 -9.5583 2.00000
48 -9.4680 2.00000
49 -9.4511 2.00000
50 -9.3939 2.00000
51 -9.2692 2.00000
52 -9.1695 2.00000
53 -9.1636 2.00000
54 -9.1327 2.00000
55 -9.0884 2.00000
56 -8.9580 2.00000
57 -8.7975 2.00000
58 -8.7224 2.00000
59 -8.6611 2.00000
60 -8.6230 2.00000
61 -8.4572 2.00000
62 -8.4233 2.00000
63 -8.2117 2.00000
64 -8.1952 2.00000
65 -8.1204 2.00000
66 -8.0838 2.00000
67 -7.9345 2.00000
68 -7.9252 2.00000
69 -7.8697 2.00000
70 -7.7789 2.00000
71 -7.5507 2.00000
72 -7.4710 2.00000
73 -7.4169 2.00000
74 -7.3506 2.00000
75 -7.1936 2.00000
76 -7.1142 2.00000
77 -7.0988 2.00000
78 -7.0736 2.00000
79 -6.8712 2.00000
80 -6.8573 2.00000
81 -6.7611 2.00000
82 -6.7338 2.00000
83 -6.6949 2.00000
84 -6.5672 2.00000
85 -6.0924 2.00000
86 -6.0249 2.00000
87 -5.9662 2.00000
88 -5.9040 2.00000
89 -5.4002 2.06396
90 -5.3664 2.02881
91 -5.3529 2.00389
92 -5.3182 1.90335
93 -0.8410 -0.00000
94 -0.7498 -0.00000
95 -0.3757 -0.00000
96 -0.3537 -0.00000
97 -0.2081 -0.00000
98 -0.1115 -0.00000
99 -0.0641 -0.00000
100 -0.0355 -0.00000
101 0.1381 -0.00000
102 0.2396 0.00000
103 0.2838 0.00000
104 0.3266 0.00000
105 0.3675 0.00000
106 0.4048 0.00000
107 0.5069 0.00000
108 0.5182 0.00000
109 0.5374 0.00000
110 0.5885 0.00000
111 0.6316 0.00000
112 0.6601 0.00000
113 0.6689 0.00000
114 0.6908 0.00000
115 0.7476 0.00000
116 0.7553 0.00000
117 0.7961 0.00000
118 0.8142 0.00000
119 0.8321 0.00000
120 0.8405 0.00000
121 0.9065 0.00000
122 0.9130 0.00000
123 0.9251 0.00000
124 1.0189 0.00000
125 1.0481 0.00000
126 1.0804 0.00000
127 1.0985 0.00000
128 1.1098 0.00000
129 1.1382 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
10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005
0.003 0.004 0.001 -4.316 0.001 -0.003 8.447 -0.001
-0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.001 8.440
-0.004 -0.005 8.452 -0.003 0.005 -18.674 0.005 -0.009
-0.010 -0.013 -0.003 8.447 -0.001 0.005 -18.665 0.003
0.004 0.005 0.005 -0.001 8.440 -0.009 0.003 -18.652
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.097 0.196 -0.038 0.014 0.030 -0.007
-3.070 1.328 -0.074 -0.155 0.039 -0.008 -0.017 0.004
0.097 -0.074 1.590 -0.001 -0.005 0.137 -0.003 0.005
0.196 -0.155 -0.001 1.585 -0.000 -0.003 0.131 -0.002
-0.038 0.039 -0.005 -0.000 1.600 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5064.07981 3578.11365 5158.83499 584.67664 -459.80347 1366.63188
Hartree 7060.08737 5709.75836 7388.57451 486.67743 -384.49838 1328.11201
E(xc) -723.67948 -723.90307 -723.71389 0.28160 -0.29412 -0.08060
Local -14114.78205-11278.19100-14514.11681 -1062.85161 822.42672 -2697.15422
n-local -65.35951 -63.34336 -64.44288 -0.14526 -0.30997 -1.82869
augment 10.90326 10.29027 10.04964 -0.39591 1.47399 -0.02178
Kinetic 2744.98685 2742.82080 2719.50695 -7.76921 20.80826 3.46052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0010006 -11.6916226 -12.5447538 0.4736710 -0.1969688 -0.8808775
in kB -1.9583949 -2.0813392 -2.2332133 0.0843228 -0.0350643 -0.1568136
external PRESSURE = -2.0909825 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
-----------------------------------------------------------------------------------------------
0.946E+02 -.309E+02 -.107E+03 -.934E+02 0.296E+02 0.104E+03 -.133E+01 0.138E+01 0.318E+01 0.479E-04 -.292E-04 0.668E-04
0.517E+02 0.182E+03 0.284E+02 -.513E+02 -.179E+03 -.281E+02 -.309E+00 -.285E+01 -.230E+00 0.696E-04 -.115E-04 -.106E-04
0.150E+03 0.112E+03 0.253E+02 -.148E+03 -.109E+03 -.251E+02 -.152E+01 -.265E+01 -.192E+00 0.398E-04 0.369E-04 0.164E-04
-.124E+03 -.270E+02 -.104E+03 0.121E+03 0.272E+02 0.101E+03 0.258E+01 -.292E+00 0.260E+01 -.511E-04 -.430E-04 -.125E-04
0.895E+02 -.528E+02 -.859E+02 -.867E+02 0.523E+02 0.847E+02 -.281E+01 0.533E+00 0.122E+01 -.524E-04 0.120E-04 0.265E-04
0.558E+02 -.148E+03 -.648E+02 -.536E+02 0.146E+03 0.636E+02 -.229E+01 0.163E+01 0.114E+01 -.152E-04 -.147E-03 0.748E-04
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-.382E+02 -.870E+02 -.562E+02 0.362E+02 0.866E+02 0.590E+02 0.192E+01 0.438E+00 -.265E+01 -.633E-04 -.123E-03 0.234E-04
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0.598E+02 0.950E+02 0.854E+02 -.616E+02 -.957E+02 -.872E+02 0.182E+01 0.866E+00 0.171E+01 -.140E-03 0.152E-03 0.547E-04
0.838E+02 0.106E+03 -.102E+03 -.853E+02 -.106E+03 0.103E+03 0.164E+01 0.326E+00 -.699E+00 0.580E-04 0.356E-04 0.691E-04
-.938E+02 -.689E+02 0.258E+03 0.130E+03 0.676E+02 -.268E+03 -.363E+02 0.132E+01 0.984E+01 0.103E-03 -.101E-03 0.116E-04
0.664E+02 -.562E+02 -.106E+03 -.733E+02 0.535E+02 0.124E+03 0.701E+01 0.276E+01 -.181E+02 0.121E-03 -.576E-04 0.136E-04
0.578E+02 -.111E+03 0.241E+03 -.239E+02 0.103E+03 -.239E+03 -.337E+02 0.837E+01 -.204E+01 0.100E-03 -.136E-03 0.330E-05
0.226E+03 -.226E+03 -.484E+02 -.209E+03 0.259E+03 0.382E+02 -.160E+02 -.328E+02 0.988E+01 0.793E-04 -.122E-03 0.131E-03
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-.120E+02 -.122E+03 0.594E+02 -.218E+01 0.122E+03 -.634E+02 0.138E+02 -.701E+00 0.496E+01 -.111E-03 0.510E-04 -.703E-04
-.287E+02 0.125E+03 0.128E+01 0.278E+02 -.126E+03 -.132E+01 0.840E+00 0.615E+00 -.425E+00 0.101E-04 0.786E-04 0.635E-04
-.598E+02 0.772E+02 -.206E+03 0.462E+02 -.828E+02 0.211E+03 0.130E+02 0.511E+01 -.542E+01 0.394E-04 0.271E-04 -.575E-04
-.684E+02 0.180E+03 0.999E+02 0.547E+02 -.182E+03 -.107E+03 0.141E+02 0.164E+01 0.637E+01 0.338E-04 0.169E-03 0.110E-03
0.430E+02 0.281E+02 -.716E+02 -.446E+02 -.308E+02 0.758E+02 0.162E+01 0.272E+01 -.418E+01 0.250E-05 0.757E-05 0.215E-04
0.836E+01 -.737E+02 -.428E+02 -.724E+01 0.784E+02 0.445E+02 -.111E+01 -.484E+01 -.176E+01 0.393E-05 -.174E-04 0.234E-04
0.445E+02 -.442E+02 0.778E+02 -.506E+02 0.473E+02 -.817E+02 0.613E+01 -.315E+01 0.397E+01 0.247E-04 -.171E-04 -.845E-05
0.252E+02 0.629E+02 -.497E+02 -.259E+02 -.653E+02 0.546E+02 0.713E+00 0.227E+01 -.487E+01 0.184E-04 0.172E-05 -.140E-04
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0.483E+02 0.581E+02 0.412E+02 -.523E+02 -.599E+02 -.446E+02 0.390E+01 0.172E+01 0.330E+01 0.338E-04 -.655E-05 0.533E-06
0.705E+02 0.146E+02 0.466E+02 -.743E+02 -.141E+02 -.502E+02 0.387E+01 -.523E+00 0.364E+01 -.381E-05 0.644E-05 -.129E-04
0.552E+02 0.407E+02 -.474E+02 -.574E+02 -.424E+02 0.519E+02 0.224E+01 0.179E+01 -.449E+01 -.220E-05 0.705E-05 0.288E-04
0.164E+01 0.673E+02 0.276E+02 0.155E+01 -.711E+02 -.293E+02 -.327E+01 0.387E+01 0.172E+01 0.167E-04 -.552E-06 -.675E-05
0.634E+02 -.596E+02 0.942E+02 -.682E+02 0.637E+02 -.100E+03 0.465E+01 -.401E+01 0.581E+01 0.285E-05 -.116E-04 -.258E-04
0.113E+03 0.166E+00 -.466E+02 -.122E+03 -.234E+01 0.506E+02 0.778E+01 0.193E+01 -.367E+01 -.130E-04 -.167E-04 0.380E-04
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0.619E+01 -.623E+02 -.270E+02 -.623E+01 0.647E+02 0.289E+02 0.514E-01 -.244E+01 -.191E+01 0.252E-04 -.224E-04 0.263E-05
-.168E+02 0.406E+02 -.877E+01 0.183E+02 -.427E+02 0.103E+02 -.148E+01 0.212E+01 -.161E+01 -.158E-04 0.146E-04 -.137E-04
-.891E+01 0.224E+02 0.548E+02 0.902E+01 -.231E+02 -.576E+02 -.120E+00 0.712E+00 0.293E+01 0.616E-05 0.176E-04 0.132E-04
0.248E+02 0.597E+02 -.134E+01 -.269E+02 -.618E+02 0.788E-02 0.198E+01 0.207E+01 0.129E+01 0.226E-04 0.166E-04 -.524E-06
-.191E+02 0.434E+02 -.308E+02 0.218E+02 -.450E+02 0.322E+02 -.254E+01 0.146E+01 -.125E+01 -.213E-05 0.237E-04 -.196E-04
0.847E+02 -.192E+02 -.265E+02 -.912E+02 0.213E+02 0.255E+02 0.667E+01 -.220E+01 0.105E+01 0.210E-04 0.507E-05 0.256E-05
-.202E+02 -.429E+02 -.787E+02 0.238E+02 0.473E+02 0.837E+02 -.347E+01 -.422E+01 -.486E+01 0.506E-05 0.245E-05 -.169E-04
-.460E+02 -.382E+02 0.672E+02 0.513E+02 0.405E+02 -.725E+02 -.498E+01 -.216E+01 0.509E+01 -.326E-04 -.926E-05 0.442E-05
-.488E+01 -.522E+02 -.594E+02 0.585E+01 0.548E+02 0.647E+02 -.102E+01 -.290E+01 -.604E+01 -.202E-04 -.176E-04 -.324E-04
-.193E+02 -.985E+01 -.856E+02 0.187E+02 0.995E+01 0.908E+02 0.562E+00 -.927E-01 -.522E+01 -.163E-04 -.458E-06 0.725E-05
-.925E+02 0.168E+02 -.818E+01 0.974E+02 -.186E+02 0.735E+01 -.488E+01 0.187E+01 0.797E+00 -.256E-04 -.947E-05 -.790E-05
-.354E+02 -.619E+02 0.739E+02 0.383E+02 0.688E+02 -.767E+02 -.298E+01 -.687E+01 0.285E+01 0.401E-05 0.185E-05 -.296E-04
0.159E+02 -.311E+01 -.800E+02 -.160E+02 0.208E+01 0.853E+02 -.231E-01 0.102E+01 -.529E+01 -.181E-04 0.905E-05 0.175E-04
0.467E+02 0.253E+02 0.795E+01 -.500E+02 -.289E+02 -.103E+02 0.325E+01 0.362E+01 0.236E+01 -.240E-04 0.627E-05 -.129E-05
0.424E+02 -.632E+02 -.950E+01 -.446E+02 0.680E+02 0.875E+01 0.212E+01 -.483E+01 0.762E+00 -.190E-04 -.426E-05 0.969E-05
0.113E+02 -.815E+02 0.141E+02 -.115E+02 0.863E+02 -.162E+02 0.164E+00 -.488E+01 0.216E+01 -.679E-05 -.272E-04 0.124E-04
0.490E+01 -.349E+02 -.732E+02 -.471E+01 0.355E+02 0.784E+02 -.201E+00 -.549E+00 -.529E+01 -.783E-05 -.242E-04 0.520E-04
0.624E+02 -.140E+02 -.907E-01 -.669E+02 0.118E+02 -.101E+01 0.467E+01 0.232E+01 0.115E+01 -.176E-04 -.357E-04 0.128E-04
-.364E+02 -.881E+02 0.864E+02 0.385E+02 0.942E+02 -.913E+02 -.218E+01 -.617E+01 0.500E+01 0.473E-05 -.125E-04 -.472E-04
-.368E+02 -.903E+02 -.694E+02 0.371E+02 0.960E+02 0.745E+02 -.343E+00 -.595E+01 -.543E+01 -.176E-04 -.447E-05 0.433E-04
-.454E+02 0.147E+02 0.511E+02 0.461E+02 -.149E+02 -.542E+02 -.746E+00 0.137E+00 0.300E+01 0.174E-04 0.145E-04 -.245E-05
-.704E+02 0.253E+02 -.191E+02 0.729E+02 -.261E+02 0.209E+02 -.244E+01 0.816E+00 -.173E+01 0.426E-05 -.202E-05 -.111E-04
0.384E+02 0.423E+02 -.513E+00 -.411E+02 -.437E+02 0.152E+01 0.264E+01 0.135E+01 -.974E+00 -.369E-04 0.126E-04 0.678E-05
0.817E+01 0.576E+00 0.513E+02 -.868E+01 0.111E+01 -.536E+02 0.531E+00 -.177E+01 0.245E+01 -.203E-04 0.304E-04 -.816E-05
0.394E+02 -.384E+01 -.266E+02 -.417E+02 0.590E+01 0.268E+02 0.230E+01 -.204E+01 -.230E+00 -.760E-05 0.822E-05 0.117E-05
0.197E+02 0.560E+02 -.250E+02 -.208E+02 -.588E+02 0.254E+02 0.110E+01 0.285E+01 -.447E+00 0.544E-05 0.161E-04 -.191E-04
-.270E+02 -.588E+02 -.554E+02 0.285E+02 0.664E+02 0.573E+02 -.133E+01 -.713E+01 -.180E+01 -.248E-04 -.964E-04 -.327E-04
-.746E+02 0.580E+02 -.445E+02 0.806E+02 -.624E+02 0.460E+02 -.572E+01 0.431E+01 -.149E+01 -.883E-04 0.735E-04 -.441E-04
-.691E+02 0.113E+02 0.634E+02 0.736E+02 -.999E+01 -.675E+02 -.494E+01 -.147E+01 0.451E+01 0.806E-04 0.551E-04 -.427E-04
-.351E+02 0.822E+02 -.336E+02 0.371E+02 -.875E+02 0.379E+02 -.201E+01 0.532E+01 -.435E+01 0.302E-04 -.359E-04 0.767E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.578E+02 -.329E+02 0.121E-12 0.483E-12 0.192E-12 -.379E+02 0.579E+02 0.329E+02 0.580E-03 -.520E-03 0.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07638 10.58251 4.59133 -0.097771 0.059150 0.008373
7.63702 7.98119 3.84958 0.037458 0.126935 0.004048
3.72815 9.15810 3.10168 0.064655 -0.010278 0.010818
19.73068 12.72839 7.60412 -0.045429 -0.107225 0.014760
16.83537 11.58038 7.61840 -0.045970 0.011582 -0.013145
18.23500 15.47227 7.60919 -0.073387 -0.018378 0.003457
7.68965 9.84495 3.95918 0.163456 0.085353 0.018042
4.67860 10.75566 3.37542 -0.301723 0.082538 -0.088531
10.43407 10.83480 5.09693 -0.035723 -0.273084 0.073477
13.11110 9.53984 5.10768 -0.054968 0.050909 -0.093267
10.86264 8.47709 6.97401 0.078552 0.269328 -0.254622
18.54196 11.45498 6.88062 0.140100 -0.120611 0.027887
19.65765 14.45827 6.93252 -0.057356 0.038885 0.103482
19.45061 8.39667 6.82370 0.091780 0.176417 0.136922
17.51084 6.36685 5.77998 0.021952 0.194485 -0.057157
17.35051 7.29864 8.68436 0.212529 0.108816 0.711050
8.07702 10.52589 2.50059 -0.120929 -0.015119 -0.017128
8.88228 10.25392 5.03407 0.129225 0.039126 -0.063296
5.41104 11.27617 1.96013 0.160815 -0.142714 0.201983
3.59899 11.97851 3.76249 0.951618 0.077028 -0.374323
18.47590 11.62477 5.23602 0.015229 -0.007458 0.008003
19.12683 9.95170 7.24689 -0.031782 0.175639 -0.062759
19.50483 14.25392 5.27846 0.087172 0.088455 -0.139193
21.09013 15.27135 7.17131 0.083195 0.354800 0.246949
11.47287 9.56001 5.72232 0.038064 0.158012 -0.092010
10.00091 9.24925 8.24370 -0.381216 -0.042435 -0.047396
13.76835 11.14320 5.19027 -0.352123 -0.057679 0.973973
18.09575 7.36021 7.11362 -0.017674 -0.199045 -0.473391
18.42336 7.67464 10.00513 -0.611273 -0.473802 -0.514765
18.55936 5.11644 5.22126 0.483349 0.076354 -0.401282
5.72715 10.00367 5.46483 0.007079 0.037170 -0.015398
6.30795 11.60225 4.95287 0.012776 -0.068757 0.001663
7.30277 10.90695 2.03023 0.081719 -0.018001 0.039581
7.48450 7.52946 4.83826 -0.016778 -0.061249 0.065200
8.58930 7.60551 3.44902 0.026772 -0.021754 -0.012811
6.83470 7.64191 3.18214 -0.069064 -0.052225 -0.055954
2.92878 9.27705 2.35034 0.079209 0.005839 0.059379
3.26618 8.79942 4.03727 0.016286 0.018733 -0.051543
4.40969 8.36517 2.74851 -0.079117 0.048225 0.017841
4.85989 11.72776 1.30861 -0.146835 0.109913 -0.143971
2.76546 11.74155 4.15847 -0.747233 -0.238042 0.364222
10.92654 11.22439 3.74321 -0.028194 0.001296 0.053946
10.40526 12.00875 6.01726 0.007260 -0.000529 -0.022267
13.83430 8.49724 5.90435 -0.002732 0.015798 -0.029552
13.17751 9.19068 3.64592 -0.010311 0.021342 0.165872
9.92278 7.50618 6.36737 -0.106383 -0.125679 -0.041509
12.04495 7.80626 7.55477 0.143041 -0.113134 0.082578
9.04629 9.57822 8.08775 0.179577 -0.062785 0.025145
10.48174 9.84443 8.90597 0.102635 0.141091 0.156963
14.45257 11.43051 4.50884 0.330114 0.170060 -0.249997
13.93812 11.57890 6.11427 -0.050958 -0.254721 -0.691894
19.60323 12.75787 8.70047 -0.011292 0.009538 -0.014046
20.75051 12.34349 7.42615 0.011802 0.033472 -0.027641
18.84753 12.47295 4.91254 -0.014279 -0.012269 0.001985
16.84935 11.37650 8.69902 -0.037530 -0.001630 0.014530
16.17410 10.84362 7.13682 -0.019805 0.003861 0.029948
16.40538 12.58175 7.45914 -0.009173 -0.019471 0.013922
18.21308 16.47944 7.15936 0.000010 -0.056310 0.054861
18.29038 15.58299 8.70674 -0.013562 0.000538 -0.114561
17.27453 14.98320 7.36944 0.077557 0.067084 0.054515
19.76423 14.99781 4.70806 -0.032630 -0.090335 0.064316
21.10176 15.98861 7.83497 -0.015139 -0.291015 -0.277538
19.80056 8.30183 5.37639 -0.017638 -0.032750 -0.049160
20.62533 7.99919 7.64926 0.035326 -0.029056 -0.004319
16.25902 5.72745 6.26823 -0.039644 -0.005430 0.034817
17.26470 7.23230 4.58171 0.022587 -0.080215 0.120346
16.24571 8.29411 8.79240 -0.040569 0.007323 -0.001019
16.83363 5.91396 8.88300 -0.014824 -0.010094 -0.023727
18.61238 8.63401 10.23698 0.115952 0.487845 0.118180
19.22165 7.08501 10.20000 0.203872 -0.114232 0.055577
19.31403 5.34348 4.55461 -0.452187 -0.113497 0.386566
18.85494 4.36965 5.84659 -0.009516 -0.011931 -0.006006
-----------------------------------------------------------------------------------
total drift: 0.003219 0.014020 -0.015463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4526324652 eV
energy without entropy= -383.5021969970 energy(sigma->0) = -383.46915398
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.508 0.017 2.197
3 0.671 1.499 0.017 2.187
4 0.671 1.493 0.013 2.178
5 0.672 1.506 0.017 2.196
6 0.671 1.500 0.017 2.188
7 0.667 0.958 0.331 1.957
8 0.671 0.952 0.313 1.936
9 0.677 0.953 0.259 1.889
10 0.677 0.976 0.234 1.887
11 0.681 0.987 0.237 1.905
12 0.666 0.959 0.333 1.958
13 0.673 0.962 0.320 1.955
14 0.674 0.969 0.277 1.920
15 0.678 0.978 0.234 1.891
16 0.679 0.979 0.236 1.894
17 1.244 2.947 0.010 4.201
18 1.236 2.966 0.005 4.207
19 1.241 2.957 0.010 4.208
20 1.244 2.951 0.011 4.206
21 1.244 2.948 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.953 0.010 4.204
24 1.245 2.941 0.010 4.196
25 0.974 2.186 0.006 3.165
26 0.963 2.239 0.014 3.216
27 0.963 2.228 0.014 3.205
28 0.975 2.202 0.006 3.183
29 0.961 2.241 0.014 3.217
30 0.964 2.226 0.014 3.203
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.160 0.006 0.000 0.167
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.153 0.001 0.000 0.154
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.167
50 0.163 0.004 0.000 0.167
51 0.156 0.004 0.000 0.160
52 0.159 0.002 0.000 0.161
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 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.152 0.006 0.000 0.158
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.164 0.004 0.000 0.169
70 0.163 0.004 0.000 0.167
71 0.157 0.004 0.000 0.161
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.74 3.01 91.85
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 670.980
User time (sec): 599.789
System time (sec): 71.192
Elapsed time (sec): 673.992
Maximum memory used (kb): 1305732.
Average memory used (kb): N/A
Minor page faults: 380956
Major page faults: 0
Voluntary context switches: 12644