iterations/neb0_image01_iter11_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 00:32:38
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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202491440 0.529204190 0.305651760
0.254481710 0.399030200 0.256819010
0.124271500 0.457969500 0.206922140
0.657676520 0.636646800 0.507016480
0.561076890 0.578929130 0.508186570
0.607745060 0.773747330 0.506893500
0.256421520 0.492207700 0.263850160
0.155809490 0.537671840 0.224645970
0.347910920 0.541415530 0.339867720
0.437100940 0.476920580 0.340704650
0.362283080 0.424286790 0.464293920
0.618185200 0.572813730 0.459120830
0.655318770 0.723277770 0.462137500
0.648519680 0.420195650 0.455516110
0.583599690 0.318789620 0.385112580
0.578507030 0.364671780 0.580067150
0.269040340 0.525342060 0.166065580
0.296440900 0.512408940 0.334757060
0.180323290 0.563449140 0.130362460
0.120486790 0.598812760 0.251620140
0.615952100 0.581067340 0.349451100
0.637926060 0.498072240 0.483433290
0.651099710 0.712509570 0.351666510
0.702901070 0.764689360 0.477815420
0.382669360 0.478517010 0.381530780
0.333134130 0.462077210 0.549707440
0.459067900 0.556631860 0.346915740
0.603164960 0.367999590 0.473616640
0.613691870 0.383424340 0.667075560
0.618645110 0.256107370 0.347809080
0.190896780 0.500570080 0.364122000
0.210356150 0.580027550 0.329820480
0.243506050 0.545427600 0.135280080
0.249324440 0.376030780 0.322643550
0.286194160 0.379981120 0.230064200
0.227704640 0.381919640 0.212145350
0.097753300 0.464162470 0.156865490
0.108737510 0.440224140 0.269110920
0.146678940 0.418165140 0.183307360
0.161826100 0.586599850 0.087195970
0.092088150 0.586457100 0.277668900
0.364290420 0.561374730 0.250043950
0.346770210 0.600221860 0.400928890
0.461082820 0.424514630 0.393251730
0.439190130 0.459616070 0.243930580
0.330789610 0.375135930 0.424060060
0.401736910 0.390034480 0.503617940
0.301519110 0.478577120 0.538801570
0.349127890 0.492493360 0.593725550
0.481925920 0.571600950 0.300894340
0.464925190 0.578826220 0.406783280
0.653564290 0.638182530 0.580096400
0.691749290 0.617882460 0.494569680
0.628220650 0.623440680 0.327619570
0.561223430 0.568987450 0.580334480
0.539001280 0.541995460 0.476396100
0.546645100 0.628880280 0.497327470
0.606985930 0.824180450 0.477488470
0.609799120 0.779263620 0.579843900
0.575679670 0.749584700 0.491699980
0.659068840 0.749932540 0.313721450
0.703289390 0.799697470 0.522456960
0.660047090 0.415114370 0.358752050
0.687702900 0.399779250 0.510319550
0.541838170 0.286790650 0.417957220
0.575449410 0.361634600 0.305510610
0.541290860 0.414051000 0.586302860
0.561305130 0.295224020 0.591797990
0.620284910 0.432039750 0.681979980
0.640728340 0.354347970 0.680171000
0.643251390 0.267151440 0.303532910
0.628185210 0.218294500 0.389034470
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)
0.20249144 0.52920419 0.30565176
0.25448171 0.39903020 0.25681901
0.12427150 0.45796950 0.20692214
0.65767652 0.63664680 0.50701648
0.56107689 0.57892913 0.50818657
0.60774506 0.77374733 0.50689350
0.25642152 0.49220770 0.26385016
0.15580949 0.53767184 0.22464597
0.34791092 0.54141553 0.33986772
0.43710094 0.47692058 0.34070465
0.36228308 0.42428679 0.46429392
0.61818520 0.57281373 0.45912083
0.65531877 0.72327777 0.46213750
0.64851968 0.42019565 0.45551611
0.58359969 0.31878962 0.38511258
0.57850703 0.36467178 0.58006715
0.26904034 0.52534206 0.16606558
0.29644090 0.51240894 0.33475706
0.18032329 0.56344914 0.13036246
0.12048679 0.59881276 0.25162014
0.61595210 0.58106734 0.34945110
0.63792606 0.49807224 0.48343329
0.65109971 0.71250957 0.35166651
0.70290107 0.76468936 0.47781542
0.38266936 0.47851701 0.38153078
0.33313413 0.46207721 0.54970744
0.45906790 0.55663186 0.34691574
0.60316496 0.36799959 0.47361664
0.61369187 0.38342434 0.66707556
0.61864511 0.25610737 0.34780908
0.19089678 0.50057008 0.36412200
0.21035615 0.58002755 0.32982048
0.24350605 0.54542760 0.13528008
0.24932444 0.37603078 0.32264355
0.28619416 0.37998112 0.23006420
0.22770464 0.38191964 0.21214535
0.09775330 0.46416247 0.15686549
0.10873751 0.44022414 0.26911092
0.14667894 0.41816514 0.18330736
0.16182610 0.58659985 0.08719597
0.09208815 0.58645710 0.27766890
0.36429042 0.56137473 0.25004395
0.34677021 0.60022186 0.40092889
0.46108282 0.42451463 0.39325173
0.43919013 0.45961607 0.24393058
0.33078961 0.37513593 0.42406006
0.40173691 0.39003448 0.50361794
0.30151911 0.47857712 0.53880157
0.34912789 0.49249336 0.59372555
0.48192592 0.57160095 0.30089434
0.46492519 0.57882622 0.40678328
0.65356429 0.63818253 0.58009640
0.69174929 0.61788246 0.49456968
0.62822065 0.62344068 0.32761957
0.56122343 0.56898745 0.58033448
0.53900128 0.54199546 0.47639610
0.54664510 0.62888028 0.49732747
0.60698593 0.82418045 0.47748847
0.60979912 0.77926362 0.57984390
0.57567967 0.74958470 0.49169998
0.65906884 0.74993254 0.31372145
0.70328939 0.79969747 0.52245696
0.66004709 0.41511437 0.35875205
0.68770290 0.39977925 0.51031955
0.54183817 0.28679065 0.41795722
0.57544941 0.36163460 0.30551061
0.54129086 0.41405100 0.58630286
0.56130513 0.29522402 0.59179799
0.62028491 0.43203975 0.68197998
0.64072834 0.35434797 0.68017100
0.64325139 0.26715144 0.30353291
0.62818521 0.21829450 0.38903447
position of ions in cartesian coordinates (Angst):
6.07474320 10.58408380 4.58477640
7.63445130 7.98060400 3.85228515
3.72814500 9.15939000 3.10383210
19.73029560 12.73293600 7.60524720
16.83230670 11.57858260 7.62279855
18.23235180 15.47494660 7.60340250
7.69264560 9.84415400 3.95775240
4.67428470 10.75343680 3.36968955
10.43732760 10.82831060 5.09801580
13.11302820 9.53841160 5.11056975
10.86849240 8.48573580 6.96440880
18.54555600 11.45627460 6.88681245
19.65956310 14.46555540 6.93206250
19.45559040 8.40391300 6.83274165
17.50799070 6.37579240 5.77668870
17.35521090 7.29343560 8.70100725
8.07121020 10.50684120 2.49098370
8.89322700 10.24817880 5.02135590
5.40969870 11.26898280 1.95543690
3.61460370 11.97625520 3.77430210
18.47856300 11.62134680 5.24176650
19.13778180 9.96144480 7.25149935
19.53299130 14.25019140 5.27499765
21.08703210 15.29378720 7.16723130
11.48008080 9.57034020 5.72296170
9.99402390 9.24154420 8.24561160
13.77203700 11.13263720 5.20373610
18.09494880 7.35999180 7.10424960
18.41075610 7.66848680 10.00613340
18.55935330 5.12214740 5.21713620
5.72690340 10.01140160 5.46183000
6.31068450 11.60055100 4.94730720
7.30518150 10.90855200 2.02920120
7.47973320 7.52061560 4.83965325
8.58582480 7.59962240 3.45096300
6.83113920 7.63839280 3.18218025
2.93259900 9.28324940 2.35298235
3.26212530 8.80448280 4.03666380
4.40036820 8.36330280 2.74961040
4.85478300 11.73199700 1.30793955
2.76264450 11.72914200 4.16503350
10.92871260 11.22749460 3.75065925
10.40310630 12.00443720 6.01393335
13.83248460 8.49029260 5.89877595
13.17570390 9.19232140 3.65895870
9.92368830 7.50271860 6.36090090
12.05210730 7.80068960 7.55426910
9.04557330 9.57154240 8.08202355
10.47383670 9.84986720 8.90588325
14.45777760 11.43201900 4.51341510
13.94775570 11.57652440 6.10174920
19.60692870 12.76365060 8.70144600
20.75247870 12.35764920 7.41854520
18.84661950 12.46881360 4.91429355
16.83670290 11.37974900 8.70501720
16.17003840 10.83990920 7.14594150
16.39935300 12.57760560 7.45991205
18.20957790 16.48360900 7.16232705
18.29397360 15.58527240 8.69765850
17.27039010 14.99169400 7.37549970
19.77206520 14.99865080 4.70582175
21.09868170 15.99394940 7.83685440
19.80141270 8.30228740 5.38128075
20.63108700 7.99558500 7.65479325
16.25514510 5.73581300 6.26935830
17.26348230 7.23269200 4.58265915
16.23872580 8.28102000 8.79454290
16.83915390 5.90448040 8.87696985
18.60854730 8.64079500 10.22969970
19.22185020 7.08695940 10.20256500
19.29754170 5.34302880 4.55299365
18.84555630 4.36589000 5.83551705
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2376
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) : 0.1447272E+04 (-0.4419404E+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 = 13801.67314557
-Hartree energ DENC = -19320.27198237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72788303
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02409485
eigenvalues EBANDS = -1103.73119624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27189702 eV
energy without entropy = 1447.24780217 energy(sigma->0) = 1447.26386541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223095E+04 (-0.1145930E+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 = 13801.67314557
-Hartree energ DENC = -19320.27198237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72788303
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03583399
eigenvalues EBANDS = -2326.83810070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17673170 eV
energy without entropy = 224.14089771 energy(sigma->0) = 224.16478704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872676E+03 (-0.5838334E+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 = 13801.67314557
-Hartree energ DENC = -19320.27198237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72788303
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03466588
eigenvalues EBANDS = -2914.10454122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09087693 eV
energy without entropy = -363.12554281 energy(sigma->0) = -363.10243222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043215E+02 (-0.7015634E+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 = 13801.67314557
-Hartree energ DENC = -19320.27198237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72788303
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917255
eigenvalues EBANDS = -2984.54120124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52303027 eV
energy without entropy = -433.56220283 energy(sigma->0) = -433.53608779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572151E+01 (-0.1569656E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2865228 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -19320.27198237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72788303
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940329
eigenvalues EBANDS = -2986.11358262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09518092 eV
energy without entropy = -435.13458421 energy(sigma->0) = -435.10831535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599196E+02 (-0.1480746E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3925447 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -19749.13458701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04400988
PAW double counting = 10122.23692780 -9976.74628398
entropy T*S EENTRO = 0.04798895
eigenvalues EBANDS = -2531.46612657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10321978 eV
energy without entropy = -389.15120873 energy(sigma->0) = -389.11921609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475042E+01 (-0.1349011E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0998751 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -19891.98682448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26627031
PAW double counting = 15016.83253340 -14872.06274485
entropy T*S EENTRO = 0.02854185
eigenvalues EBANDS = -2392.62080554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62817815 eV
energy without entropy = -385.65672000 energy(sigma->0) = -385.63769210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477585E+01 (-0.2092131E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1967020 magnetization
Broyden mixing:
rms(total) = 0.43214E+00 rms(broyden)= 0.43206E+00
rms(prec ) = 0.45172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2748 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -19965.13747371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25684147
PAW double counting = 17233.92525441 -17089.36535394
entropy T*S EENTRO = 0.04090291
eigenvalues EBANDS = -2321.78561521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15059291 eV
energy without entropy = -384.19149582 energy(sigma->0) = -384.16422721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5435506E+00 (-0.1672868E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1676458 magnetization
Broyden mixing:
rms(total) = 0.13782E+00 rms(broyden)= 0.13766E+00
rms(prec ) = 0.15668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.2894 1.0832 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20048.04444190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46824794
PAW double counting = 18919.75357077 -18775.50329749
entropy T*S EENTRO = 0.02560998
eigenvalues EBANDS = -2242.22158274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60704227 eV
energy without entropy = -383.63265225 energy(sigma->0) = -383.61557893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6289121E-01 (-0.3723240E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1600255 magnetization
Broyden mixing:
rms(total) = 0.10403E+00 rms(broyden)= 0.10384E+00
rms(prec ) = 0.12080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.3093 1.0974 1.0216 0.7587 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20064.12431308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88048264
PAW double counting = 18977.04656325 -18832.76492405
entropy T*S EENTRO = 0.03143390
eigenvalues EBANDS = -2226.52824489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54415106 eV
energy without entropy = -383.57558497 energy(sigma->0) = -383.55462903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2979867E-01 (-0.1955986E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1554745 magnetization
Broyden mixing:
rms(total) = 0.95410E-01 rms(broyden)= 0.95229E-01
rms(prec ) = 0.11286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.2486 1.3255 1.0986 1.0986 0.9140 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20073.27322874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09189396
PAW double counting = 19002.13799601 -18857.83230546
entropy T*S EENTRO = 0.04151383
eigenvalues EBANDS = -2217.59507315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51435240 eV
energy without entropy = -383.55586623 energy(sigma->0) = -383.52819034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2067678E-01 (-0.2430677E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1588765 magnetization
Broyden mixing:
rms(total) = 0.88245E-01 rms(broyden)= 0.87984E-01
rms(prec ) = 0.10156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.0585 1.8940 1.0630 1.0630 0.7523 0.7523 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20088.11572459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32079871
PAW double counting = 18984.90053373 -18840.53645544
entropy T*S EENTRO = 0.04435299
eigenvalues EBANDS = -2203.02203217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49367561 eV
energy without entropy = -383.53802861 energy(sigma->0) = -383.50845994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1466680E-01 (-0.1739651E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1540843 magnetization
Broyden mixing:
rms(total) = 0.74540E-01 rms(broyden)= 0.74263E-01
rms(prec ) = 0.87499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.1341 2.1341 1.0906 1.0906 0.7894 0.7894 0.4239 0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20098.14625063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50548636
PAW double counting = 18975.30683865 -18830.91904460
entropy T*S EENTRO = 0.04591375
eigenvalues EBANDS = -2193.18680350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47900881 eV
energy without entropy = -383.52492256 energy(sigma->0) = -383.49431339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1401609E-01 (-0.6406828E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1528012 magnetization
Broyden mixing:
rms(total) = 0.42612E-01 rms(broyden)= 0.42425E-01
rms(prec ) = 0.52823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.5757 2.5757 1.0956 1.0956 0.9381 0.9381 0.8398 0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20109.68822229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69854177
PAW double counting = 18969.55910433 -18825.14587594
entropy T*S EENTRO = 0.04411527
eigenvalues EBANDS = -2181.84750701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46499272 eV
energy without entropy = -383.50910799 energy(sigma->0) = -383.47969781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2556563E-02 (-0.2061087E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1502234 magnetization
Broyden mixing:
rms(total) = 0.32838E-01 rms(broyden)= 0.32687E-01
rms(prec ) = 0.39814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.9076 2.6164 1.1292 1.1292 1.0678 0.9251 0.9251 0.5565 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20127.10874227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95232179
PAW double counting = 18948.11392460 -18803.66551376
entropy T*S EENTRO = 0.04504987
eigenvalues EBANDS = -2164.71432755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46243616 eV
energy without entropy = -383.50748603 energy(sigma->0) = -383.47745278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4432979E-02 (-0.1303499E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1493484 magnetization
Broyden mixing:
rms(total) = 0.20307E-01 rms(broyden)= 0.20246E-01
rms(prec ) = 0.25861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
3.3602 2.5246 1.1550 1.1550 0.9739 0.9739 0.9869 0.7342 0.7342 0.4049
0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20135.15956522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04409971
PAW double counting = 18933.87265790 -18789.41652833
entropy T*S EENTRO = 0.04641597
eigenvalues EBANDS = -2156.76880032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46686913 eV
energy without entropy = -383.51328510 energy(sigma->0) = -383.48234112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6801404E-02 (-0.2639639E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1486535 magnetization
Broyden mixing:
rms(total) = 0.16481E-01 rms(broyden)= 0.16443E-01
rms(prec ) = 0.20581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
3.6464 2.5057 1.0260 1.0260 1.3521 1.1950 1.1950 0.8187 0.8187 0.5510
0.4132 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20141.69330135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09734656
PAW double counting = 18920.59187351 -18776.12931663
entropy T*S EENTRO = 0.04836899
eigenvalues EBANDS = -2150.30349278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47367054 eV
energy without entropy = -383.52203953 energy(sigma->0) = -383.48979354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9739274E-02 (-0.3433971E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1475439 magnetization
Broyden mixing:
rms(total) = 0.14522E-01 rms(broyden)= 0.14476E-01
rms(prec ) = 0.17423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
3.7411 2.5253 1.4010 1.4010 1.0493 1.0493 0.9905 0.9905 0.7363 0.7363
0.5540 0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20148.03140626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13841320
PAW double counting = 18913.38083941 -18768.91827622
entropy T*S EENTRO = 0.05089582
eigenvalues EBANDS = -2144.01872692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48340981 eV
energy without entropy = -383.53430564 energy(sigma->0) = -383.50037509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5735861E-02 (-0.2972571E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1483591 magnetization
Broyden mixing:
rms(total) = 0.10765E-01 rms(broyden)= 0.10741E-01
rms(prec ) = 0.12536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
4.0360 2.5587 1.9343 1.3927 1.0539 1.0539 1.0155 1.0155 0.8177 0.8177
0.4118 0.4118 0.5295 0.5295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20150.37390971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13945444
PAW double counting = 18911.71315218 -18767.24932508
entropy T*S EENTRO = 0.05001724
eigenvalues EBANDS = -2141.68338591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48914567 eV
energy without entropy = -383.53916291 energy(sigma->0) = -383.50581809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5375865E-02 (-0.1034891E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1482969 magnetization
Broyden mixing:
rms(total) = 0.15558E-01 rms(broyden)= 0.15546E-01
rms(prec ) = 0.16858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
4.6126 2.5245 2.0539 0.9540 0.9540 1.1974 1.0273 1.0273 0.8523 0.8523
0.8425 0.8425 0.5349 0.4116 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20152.99637109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14954737
PAW double counting = 18912.13329511 -18767.66888868
entropy T*S EENTRO = 0.04945769
eigenvalues EBANDS = -2139.07641311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49452154 eV
energy without entropy = -383.54397923 energy(sigma->0) = -383.51100744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.8371716E-03 (-0.2842336E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1484875 magnetization
Broyden mixing:
rms(total) = 0.14613E-01 rms(broyden)= 0.14586E-01
rms(prec ) = 0.16627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
4.8761 2.6179 2.2657 1.2020 1.2020 1.2965 1.0986 1.0986 0.8140 0.8140
0.6932 0.6932 0.5994 0.5994 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20154.41102764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16125954
PAW double counting = 18909.00517837 -18764.53895392
entropy T*S EENTRO = 0.05076902
eigenvalues EBANDS = -2137.67743523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49535871 eV
energy without entropy = -383.54612773 energy(sigma->0) = -383.51228172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5917067E-02 (-0.8022452E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1480106 magnetization
Broyden mixing:
rms(total) = 0.69322E-02 rms(broyden)= 0.69106E-02
rms(prec ) = 0.77958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
5.8620 2.8558 2.4284 1.3221 1.2493 1.2493 1.0217 1.0217 0.9772 0.9772
0.7219 0.7219 0.6245 0.6245 0.4113 0.4113 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20155.91963507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16075573
PAW double counting = 18914.18694532 -18769.72177207
entropy T*S EENTRO = 0.05005552
eigenvalues EBANDS = -2136.17247637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50127578 eV
energy without entropy = -383.55133129 energy(sigma->0) = -383.51796095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4035135E-02 (-0.4672129E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1476677 magnetization
Broyden mixing:
rms(total) = 0.71081E-02 rms(broyden)= 0.70874E-02
rms(prec ) = 0.78874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
6.2075 3.0411 2.4056 1.2839 1.2839 1.4276 1.1238 1.1238 1.0715 1.0715
0.6536 0.6536 0.7243 0.7243 0.6432 0.6055 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20157.13530462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16135545
PAW double counting = 18916.61961499 -18772.15395984
entropy T*S EENTRO = 0.04958733
eigenvalues EBANDS = -2134.96145539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50531091 eV
energy without entropy = -383.55489824 energy(sigma->0) = -383.52184002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2716261E-02 (-0.1544136E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1478186 magnetization
Broyden mixing:
rms(total) = 0.25272E-02 rms(broyden)= 0.25183E-02
rms(prec ) = 0.29430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
6.8568 3.1567 2.2438 2.2438 1.4286 1.4286 1.1601 1.1601 0.9918 0.9918
0.9993 0.6691 0.6691 0.6912 0.6912 0.7340 0.5814 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20157.59312268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15714775
PAW double counting = 18917.25057765 -18772.78398717
entropy T*S EENTRO = 0.04991691
eigenvalues EBANDS = -2134.50341079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50802717 eV
energy without entropy = -383.55794408 energy(sigma->0) = -383.52466614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2835603E-02 (-0.3252000E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1480643 magnetization
Broyden mixing:
rms(total) = 0.45326E-02 rms(broyden)= 0.45158E-02
rms(prec ) = 0.50066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
7.0903 3.4576 2.4025 2.4025 1.3627 1.3627 1.0788 1.0788 1.1564 1.1564
0.6602 0.6602 0.8771 0.7993 0.7993 0.7264 0.7264 0.5778 0.4113 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.04442313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15317086
PAW double counting = 18918.29166337 -18773.82385001
entropy T*S EENTRO = 0.05020005
eigenvalues EBANDS = -2134.05247507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51086278 eV
energy without entropy = -383.56106282 energy(sigma->0) = -383.52759612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1064479E-02 (-0.6919377E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1478500 magnetization
Broyden mixing:
rms(total) = 0.21949E-02 rms(broyden)= 0.21891E-02
rms(prec ) = 0.24006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
7.6070 3.6330 2.3868 2.3868 1.5265 1.2484 1.2484 1.2132 1.0664 1.0664
0.9919 0.9285 0.9285 0.6620 0.6620 0.7076 0.7076 0.4114 0.4114 0.6606
0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.13740340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15144878
PAW double counting = 18918.86875181 -18774.40133513
entropy T*S EENTRO = 0.05011127
eigenvalues EBANDS = -2133.95835176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51192725 eV
energy without entropy = -383.56203853 energy(sigma->0) = -383.52863101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6348318E-03 (-0.3407647E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477447 magnetization
Broyden mixing:
rms(total) = 0.10231E-02 rms(broyden)= 0.10184E-02
rms(prec ) = 0.11675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
7.6462 4.1529 2.3747 2.3747 1.7042 1.3788 1.3788 1.0881 1.0881 1.1305
1.1305 0.9109 0.9109 0.6633 0.6633 0.7071 0.7071 0.7677 0.7677 0.4114
0.4114 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.26173216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15113192
PAW double counting = 18918.96970100 -18774.50243363
entropy T*S EENTRO = 0.05006436
eigenvalues EBANDS = -2133.83414473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51256209 eV
energy without entropy = -383.56262644 energy(sigma->0) = -383.52925021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5384332E-03 (-0.2324362E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477336 magnetization
Broyden mixing:
rms(total) = 0.63338E-03 rms(broyden)= 0.62979E-03
rms(prec ) = 0.73639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
7.9751 4.4304 2.3853 2.3853 2.0329 1.3677 1.3677 1.1346 1.1346 1.2400
0.6631 0.6631 0.9417 0.9417 1.0567 0.4114 0.4114 0.7164 0.7164 0.8324
0.8324 0.7482 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.29102375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15003282
PAW double counting = 18919.48033723 -18775.01339436
entropy T*S EENTRO = 0.04996776
eigenvalues EBANDS = -2133.80387137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51310052 eV
energy without entropy = -383.56306828 energy(sigma->0) = -383.52975644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2905767E-03 (-0.1196718E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477321 magnetization
Broyden mixing:
rms(total) = 0.78407E-03 rms(broyden)= 0.78289E-03
rms(prec ) = 0.86332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
8.1840 4.8547 2.4108 2.4108 2.2250 1.3722 1.3722 1.3796 1.0687 1.0687
0.6634 0.6634 1.0347 1.0347 0.9056 0.9056 0.8919 0.8919 0.7155 0.7155
0.4114 0.4114 0.7502 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.34658698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14973479
PAW double counting = 18919.17651210 -18774.70961888
entropy T*S EENTRO = 0.04994085
eigenvalues EBANDS = -2133.74822414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51339110 eV
energy without entropy = -383.56333194 energy(sigma->0) = -383.53003805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1454999E-03 (-0.5033481E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477114 magnetization
Broyden mixing:
rms(total) = 0.52525E-03 rms(broyden)= 0.52386E-03
rms(prec ) = 0.58719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
8.3531 5.0545 2.5725 2.5725 2.0944 2.0944 1.3287 1.3287 1.0624 1.0624
0.6633 0.6633 1.0899 1.0899 0.9359 0.9359 1.0194 1.0194 0.4114 0.4114
0.7104 0.7104 0.7735 0.7735 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.36782478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14977832
PAW double counting = 18919.07880635 -18774.61199642
entropy T*S EENTRO = 0.04997608
eigenvalues EBANDS = -2133.72712729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353660 eV
energy without entropy = -383.56351267 energy(sigma->0) = -383.53019529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9723640E-04 (-0.6515104E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477175 magnetization
Broyden mixing:
rms(total) = 0.46678E-03 rms(broyden)= 0.46581E-03
rms(prec ) = 0.50478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
8.4100 5.7020 2.8812 2.5333 1.9548 1.9548 1.4758 1.4758 1.1472 1.1472
1.0868 1.0868 0.6633 0.6633 1.1267 0.8992 0.8992 0.9943 0.9943 0.4114
0.4114 0.7089 0.7089 0.7690 0.7690 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.37812201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14959882
PAW double counting = 18919.00335135 -18774.53646644
entropy T*S EENTRO = 0.05000341
eigenvalues EBANDS = -2133.71685014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51363383 eV
energy without entropy = -383.56363724 energy(sigma->0) = -383.53030164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6651064E-04 (-0.3386579E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477126 magnetization
Broyden mixing:
rms(total) = 0.25278E-03 rms(broyden)= 0.25169E-03
rms(prec ) = 0.27628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
8.4683 5.7727 2.9434 2.5438 1.9974 1.9974 1.5795 1.5795 1.2731 1.2731
0.6633 0.6633 1.0005 1.0005 0.9723 0.9723 0.9875 0.9875 0.4114 0.4114
0.7082 0.7082 0.8561 0.8561 0.8145 0.8145 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.38557321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14956371
PAW double counting = 18918.88152102 -18774.41461546
entropy T*S EENTRO = 0.04997958
eigenvalues EBANDS = -2133.70942714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51370034 eV
energy without entropy = -383.56367992 energy(sigma->0) = -383.53036020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2202212E-04 (-0.1301621E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477224 magnetization
Broyden mixing:
rms(total) = 0.17869E-03 rms(broyden)= 0.17845E-03
rms(prec ) = 0.19818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
8.5372 6.0544 3.0208 2.7214 2.4326 2.4326 1.5012 1.5012 1.1660 1.1660
1.2356 1.2356 0.6633 0.6633 0.9509 0.9509 0.8866 0.8866 1.0272 1.0272
0.4114 0.4114 0.9431 0.7089 0.7089 0.7764 0.7764 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.38854788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14951153
PAW double counting = 18918.78615967 -18774.31922453
entropy T*S EENTRO = 0.04999626
eigenvalues EBANDS = -2133.70646859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372237 eV
energy without entropy = -383.56371863 energy(sigma->0) = -383.53038779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2618449E-04 (-0.9458972E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477244 magnetization
Broyden mixing:
rms(total) = 0.98391E-04 rms(broyden)= 0.98099E-04
rms(prec ) = 0.10859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
8.7091 6.3257 3.6835 2.4981 2.2578 2.2578 1.6906 1.6906 1.2482 1.2482
1.2489 0.6633 0.6633 1.0608 1.0608 0.9649 0.9649 0.9457 0.9457 0.4114
0.4114 0.9796 0.9796 0.7090 0.7090 0.5807 0.7721 0.7721 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.39753170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14953003
PAW double counting = 18918.72867603 -18774.26173708
entropy T*S EENTRO = 0.04998907
eigenvalues EBANDS = -2133.69752606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374855 eV
energy without entropy = -383.56373761 energy(sigma->0) = -383.53041157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7921206E-05 (-0.4866993E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67314557
-Hartree energ DENC = -20158.40313125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14959619
PAW double counting = 18918.70924575 -18774.24230755
entropy T*S EENTRO = 0.04999146
eigenvalues EBANDS = -2133.69200223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51375647 eV
energy without entropy = -383.56374793 energy(sigma->0) = -383.53042029
--------------------------------------------------------------------------------------------------------
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 -57.5918 2 -57.4292 3 -57.9726 4 -57.6491 5 -57.5644
6 -58.0244 7 -93.0742 8 -93.5279 9 -93.0581 10 -92.7916
11 -92.7830 12 -93.1736 13 -93.5758 14 -93.1404 15 -92.8333
16 -92.8010 17 -79.3748 18 -79.7183 19 -80.4389 20 -80.2509
21 -79.4959 22 -79.8090 23 -80.5017 24 -80.2971 25 -71.9829
26 -72.2373 27 -72.2535 28 -71.9492 29 -72.1621 30 -72.3410
31 -41.7080 32 -41.6149 33 -43.4163 34 -41.2269 35 -41.1826
36 -41.2858 37 -41.7690 38 -41.8041 39 -41.7412 40 -44.7596
41 -44.6909 42 -39.7682 43 -39.7405 44 -39.7013 45 -39.7714
46 -39.7302 47 -39.8130 48 -42.9295 49 -42.9433 50 -42.9181
51 -42.9719 52 -41.7670 53 -41.6777 54 -43.5363 55 -41.3704
56 -41.3079 57 -41.4465 58 -41.8181 59 -41.8482 60 -41.7969
61 -44.8256 62 -44.7427 63 -39.9201 64 -39.8489 65 -39.8589
66 -39.8357 67 -39.7477 68 -39.8040 69 -42.9142 70 -42.9229
71 -43.0472 72 -43.0585
E-fermi : -5.1930 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0651 2.00000
2 -25.0135 2.00000
3 -24.5156 2.00000
4 -24.4561 2.00000
5 -24.1519 2.00000
6 -24.0679 2.00000
7 -23.6427 2.00000
8 -23.5352 2.00000
9 -20.5257 2.00000
10 -20.5118 2.00000
11 -20.3397 2.00000
12 -20.3253 2.00000
13 -19.5597 2.00000
14 -19.5402 2.00000
15 -17.2952 2.00000
16 -17.2344 2.00000
17 -16.7988 2.00000
18 -16.7064 2.00000
19 -16.3918 2.00000
20 -16.2824 2.00000
21 -13.7142 2.00000
22 -13.5987 2.00000
23 -13.3725 2.00000
24 -13.2360 2.00000
25 -12.8128 2.00000
26 -12.7716 2.00000
27 -12.5658 2.00000
28 -12.5180 2.00000
29 -12.2672 2.00000
30 -12.1414 2.00000
31 -11.7041 2.00000
32 -11.6290 2.00000
33 -11.4522 2.00000
34 -11.3590 2.00000
35 -11.3165 2.00000
36 -11.3098 2.00000
37 -10.5639 2.00000
38 -10.5223 2.00000
39 -10.2435 2.00000
40 -10.1814 2.00000
41 -10.0068 2.00000
42 -9.9300 2.00000
43 -9.8527 2.00000
44 -9.7899 2.00000
45 -9.6605 2.00000
46 -9.6304 2.00000
47 -9.5588 2.00000
48 -9.4868 2.00000
49 -9.4580 2.00000
50 -9.3912 2.00000
51 -9.2720 2.00000
52 -9.1712 2.00000
53 -9.1599 2.00000
54 -9.0992 2.00000
55 -9.0865 2.00000
56 -8.9523 2.00000
57 -8.8003 2.00000
58 -8.7274 2.00000
59 -8.6493 2.00000
60 -8.6362 2.00000
61 -8.4758 2.00000
62 -8.4510 2.00000
63 -8.2256 2.00000
64 -8.1973 2.00000
65 -8.1055 2.00000
66 -8.0798 2.00000
67 -7.9338 2.00000
68 -7.9284 2.00000
69 -7.8595 2.00000
70 -7.7970 2.00000
71 -7.5333 2.00000
72 -7.4731 2.00000
73 -7.4288 2.00000
74 -7.3569 2.00000
75 -7.1986 2.00000
76 -7.1039 2.00000
77 -7.0789 2.00000
78 -7.0466 2.00000
79 -6.8759 2.00000
80 -6.8624 2.00000
81 -6.7672 2.00000
82 -6.7381 2.00000
83 -6.7057 2.00000
84 -6.5719 2.00000
85 -6.0997 2.00000
86 -6.0433 2.00000
87 -5.9604 2.00000
88 -5.9009 2.00001
89 -5.4026 2.05882
90 -5.4003 2.05699
91 -5.3509 1.97440
92 -5.3302 1.90978
93 -0.8342 -0.00000
94 -0.7696 -0.00000
95 -0.3728 -0.00000
96 -0.3474 -0.00000
97 -0.2082 -0.00000
98 -0.1097 -0.00000
99 -0.0660 -0.00000
100 -0.0438 -0.00000
101 0.1391 0.00000
102 0.2359 0.00000
103 0.2838 0.00000
104 0.3336 0.00000
105 0.3716 0.00000
106 0.4072 0.00000
107 0.5092 0.00000
108 0.5215 0.00000
109 0.5408 0.00000
110 0.5971 0.00000
111 0.6344 0.00000
112 0.6599 0.00000
113 0.6698 0.00000
114 0.6967 0.00000
115 0.7491 0.00000
116 0.7569 0.00000
117 0.7990 0.00000
118 0.8154 0.00000
119 0.8285 0.00000
120 0.8428 0.00000
121 0.9042 0.00000
122 0.9156 0.00000
123 0.9232 0.00000
124 1.0293 0.00000
125 1.0483 0.00000
126 1.0787 0.00000
127 1.0983 0.00000
128 1.1117 0.00000
129 1.1401 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.71336 3577.63174 5158.31516 590.23658 -452.94088 1366.73384
Hartree 7063.36757 5705.62354 7389.41693 491.65829 -379.97493 1323.79741
E(xc) -723.81604 -724.03426 -723.85707 0.27886 -0.29800 -0.11226
Local -14120.94434-11272.24123-14514.73066 -1073.86972 811.27598 -2692.34454
n-local -65.31973 -63.02085 -64.62693 0.03371 -0.27689 -1.23911
augment 10.96683 10.21145 10.07039 -0.36429 1.46748 -0.06097
Kinetic 2745.99408 2741.98906 2721.40205 -7.76298 20.70411 3.22406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2755097 -11.0777981 -11.2473820 0.2104352 -0.0431314 -0.0015583
in kB -2.0072629 -1.9720663 -2.0022556 0.0374616 -0.0076782 -0.0002774
external PRESSURE = -1.9938616 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 -.116E-03 0.393E-04 -.104E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.318E+00 -.304E+01 -.264E+00 -.227E-04 -.128E-03 -.153E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.248E+00 -.392E-04 0.360E-04 -.131E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.171E+00 0.258E+01 -.773E-04 -.127E-03 -.280E-04
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.550E+00 0.125E+01 0.245E-04 -.110E-03 -.360E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 0.201E-04 -.165E-03 0.805E-04
0.786E+02 0.546E+02 -.174E+01 -.808E+02 -.564E+02 0.142E+00 0.217E+01 0.182E+01 0.159E+01 -.924E-04 -.165E-04 -.200E-03
0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.234E+02 0.155E+00 0.287E+01 -.163E+01 -.654E-04 0.232E-04 0.350E-05
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.248E+01 0.120E+01 0.156E-03 0.418E-03 -.332E-03
-.611E+02 0.939E+02 0.732E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.998E+00 0.867E+00 0.899E-03 0.314E-03 -.126E-03
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.755E+02 0.192E+00 0.218E+01 -.138E+01 0.491E-03 -.584E-03 -.348E-03
-.239E+02 -.478E+02 -.466E+02 0.221E+02 0.505E+02 0.470E+02 0.176E+01 -.277E+01 -.384E+00 -.543E-04 -.673E-04 -.732E-04
-.371E+02 -.867E+02 -.564E+02 0.351E+02 0.863E+02 0.590E+02 0.205E+01 0.406E+00 -.263E+01 -.604E-04 -.170E-03 0.231E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.220E+01 0.148E+01 -.232E-03 -.417E-03 -.376E-04
0.600E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.182E+01 0.344E+00 0.159E+01 0.305E-03 0.124E-03 0.284E-03
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.194E+01 0.240E-03 0.262E-04 -.454E-03
-.934E+02 -.653E+02 0.260E+03 0.129E+03 0.627E+02 -.270E+03 -.360E+02 0.261E+01 0.104E+02 0.429E-04 -.692E-05 -.251E-03
0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.526E+02 0.121E+03 0.689E+01 0.295E+01 -.176E+02 -.220E-03 0.183E-03 -.428E-03
0.581E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.165E+01 0.146E-04 -.763E-04 -.624E-04
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 -.310E-04 -.155E-04 0.114E-03
-.201E+02 0.264E+02 0.288E+03 0.503E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.238E-05 -.270E-03 -.102E-04
-.193E+03 0.455E+02 -.830E+02 0.198E+03 -.437E+02 0.978E+02 -.534E+01 -.182E+01 -.148E+02 -.103E-03 -.414E-03 -.148E-03
-.794E+02 -.116E+03 0.249E+03 0.688E+02 0.829E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.217E-04 -.298E-03 -.412E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.472E+01 -.263E+02 0.139E+02 0.234E+02 -.223E-03 -.250E-03 0.487E-04
-.183E+02 0.485E+02 -.590E+01 0.182E+02 -.501E+02 0.625E+01 0.103E+00 0.162E+01 -.347E+00 0.754E-03 0.903E-04 -.526E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.153E+02 -.308E+01 0.927E-04 0.300E-03 0.931E-04
-.130E+02 -.120E+03 0.601E+02 -.747E+00 0.121E+03 -.648E+02 0.138E+02 -.175E+00 0.465E+01 0.268E-03 0.310E-03 -.185E-03
-.286E+02 0.124E+03 0.324E+00 0.275E+02 -.124E+03 0.887E-01 0.107E+01 0.636E+00 -.417E+00 0.181E-03 -.221E-03 -.227E-03
-.603E+02 0.766E+02 -.208E+03 0.469E+02 -.818E+02 0.214E+03 0.133E+02 0.530E+01 -.607E+01 0.623E-04 0.655E-05 -.525E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 0.764E-04 0.356E-03 0.323E-03
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.446E-04 0.878E-05 0.222E-04
0.789E+01 -.737E+02 -.428E+02 -.676E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.301E-04 0.205E-04 0.112E-04
0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.496E+02 -.812E+02 0.614E+01 -.334E+01 0.395E+01 0.273E-04 -.109E-04 -.279E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.134E-04 -.348E-04 -.374E-04
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.392E-06 -.403E-04 -.434E-04
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.128E-04 -.264E-04 -.281E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.230E-04 0.771E-05 -.207E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.257E-04 0.563E-05 0.285E-04
0.187E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.112E-05 -.592E-05 -.189E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 -.554E-05 -.405E-05 -.295E-04
0.112E+03 0.282E+00 -.449E+02 -.119E+03 -.215E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.215E-04 0.263E-06 0.310E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 0.915E-04 0.512E-04 -.563E-04
0.637E+01 -.625E+02 -.270E+02 -.644E+01 0.649E+02 0.289E+02 0.605E-01 -.245E+01 -.190E+01 0.559E-04 0.957E-04 -.237E-04
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 0.122E-03 0.145E-04 -.284E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.107E-03 0.341E-04 0.414E-05
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.217E+00 0.195E+01 0.205E+01 0.125E+01 0.937E-05 -.133E-03 -.904E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.179E-03 -.877E-04 -.223E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.411E-03 0.165E-03 -.329E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.827E+02 -.337E+01 -.420E+01 -.473E+01 0.227E-03 0.290E-03 0.302E-03
-.452E+02 -.386E+02 0.668E+02 0.499E+02 0.407E+02 -.717E+02 -.478E+01 -.216E+01 0.492E+01 -.762E-04 -.401E-04 0.115E-03
-.574E+01 -.538E+02 -.598E+02 0.691E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.634E+01 0.465E-04 -.589E-04 -.177E-03
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.548E+00 -.101E+00 -.523E+01 -.221E-04 -.218E-04 -.879E-05
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.434E-04 -.295E-04 -.110E-04
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.689E+01 0.289E+01 -.140E-04 -.670E-04 0.171E-05
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.234E+01 0.852E+02 0.294E-01 0.996E+00 -.528E+01 0.846E-05 -.159E-04 -.201E-04
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 0.154E-04 -.991E-05 -.157E-04
0.424E+02 -.632E+02 -.927E+01 -.446E+02 0.680E+02 0.849E+01 0.214E+01 -.482E+01 0.778E+00 0.911E-05 -.516E-04 -.624E-06
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.176E-05 -.340E-04 0.181E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.230E+00 -.556E+00 -.532E+01 0.245E-06 -.281E-04 0.457E-04
0.626E+02 -.139E+02 -.367E+00 -.674E+02 0.116E+02 -.737E+00 0.474E+01 0.232E+01 0.111E+01 0.257E-05 -.425E-04 0.156E-04
-.348E+02 -.887E+02 0.866E+02 0.368E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.293E-05 -.347E-04 -.306E-04
-.367E+02 -.901E+02 -.711E+02 0.371E+02 0.961E+02 0.768E+02 -.348E+00 -.605E+01 -.569E+01 -.234E-04 -.132E-04 0.422E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 -.261E-04 -.422E-04 0.528E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 -.582E-04 -.329E-04 -.452E-04
0.384E+02 0.423E+02 -.575E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 0.995E-04 0.456E-04 -.318E-06
0.820E+01 0.477E+00 0.514E+02 -.874E+01 0.131E+01 -.539E+02 0.538E+00 -.179E+01 0.249E+01 0.474E-04 -.245E-04 0.983E-04
0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 0.713E-04 -.115E-04 -.470E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.392E+00 0.659E-04 0.497E-04 -.857E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.649E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.268E-05 -.473E-05 -.703E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.103E-04 0.167E-04 -.977E-04
-.695E+02 0.113E+02 0.646E+02 0.747E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.576E-04 0.314E-04 0.121E-03
-.344E+02 0.827E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 -.221E-04 0.141E-03 -.236E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.586E+02 -.318E+02 -.206E-12 -.298E-12 -.171E-12 -.395E+02 0.586E+02 0.318E+02 0.254E-02 -.104E-02 -.343E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07474 10.58408 4.58478 0.009385 -0.001741 -0.000914
7.63445 7.98060 3.85229 -0.005082 -0.005473 0.002081
3.72814 9.15939 3.10383 -0.003477 0.000747 -0.000660
19.73030 12.73294 7.60525 0.003053 0.004181 -0.001691
16.83231 11.57858 7.62280 0.001499 -0.002189 0.004670
18.23235 15.47495 7.60340 -0.001870 0.007405 -0.001675
7.69265 9.84415 3.95775 0.006478 -0.006080 -0.005832
4.67428 10.75344 3.36969 0.003678 -0.004138 0.005911
10.43733 10.82831 5.09802 -0.003766 -0.017536 0.005846
13.11303 9.53841 5.11057 -0.003798 0.004086 0.002195
10.86849 8.48574 6.96441 -0.001193 0.003485 -0.000538
18.54556 11.45627 6.88681 0.003815 0.000977 -0.002672
19.65956 14.46556 6.93206 -0.005924 0.004056 -0.001731
19.45559 8.40391 6.83274 0.001854 0.006034 0.003218
17.50799 6.37579 5.77669 0.003573 0.009020 -0.005604
17.35521 7.29344 8.70101 -0.002947 -0.005283 0.013251
8.07121 10.50684 2.49098 -0.008258 -0.001952 -0.010529
8.89323 10.24818 5.02136 0.001639 -0.001145 -0.002581
5.40970 11.26898 1.95544 -0.005030 -0.000039 -0.007291
3.61460 11.97626 3.77430 -0.011565 0.000173 0.009800
18.47856 11.62135 5.24177 -0.002516 -0.008387 0.010600
19.13778 9.96144 7.25150 0.007118 -0.006691 0.001975
19.53299 14.25019 5.27500 0.011488 -0.004072 -0.000939
21.08703 15.29379 7.16723 0.006626 0.004463 -0.007250
11.48008 9.57034 5.72296 -0.003115 -0.001874 0.006738
9.99402 9.24154 8.24561 0.005241 0.004836 0.009017
13.77204 11.13264 5.20374 0.018812 0.005216 -0.026546
18.09495 7.35999 7.10425 0.004520 0.004504 -0.004333
18.41076 7.66849 10.00613 -0.002767 0.010741 0.000322
18.55935 5.12215 5.21714 -0.003486 -0.011457 0.011629
5.72690 10.01140 5.46183 -0.002718 0.002557 -0.001094
6.31068 11.60055 4.94731 -0.000389 0.002561 -0.003161
7.30518 10.90855 2.02920 0.005941 -0.002539 0.000956
7.47973 7.52062 4.83965 -0.002518 -0.004896 0.005971
8.58582 7.59962 3.45096 0.001899 -0.001211 -0.000501
6.83114 7.63839 3.18218 -0.003333 0.000467 -0.001847
2.93260 9.28325 2.35298 -0.000041 0.001497 0.000798
3.26213 8.80448 4.03666 -0.001604 0.003546 -0.001011
4.40037 8.36330 2.74961 -0.002594 -0.002915 -0.000489
4.85478 11.73200 1.30794 0.000859 -0.000000 0.001525
2.76264 11.72914 4.16503 0.010798 -0.001545 -0.003041
10.92871 11.22749 3.75066 0.006846 0.007392 -0.011954
10.40311 12.00444 6.01393 -0.001641 0.009000 0.006491
13.83248 8.49029 5.89878 0.003376 -0.011895 0.003284
13.17570 9.19232 3.65896 0.000175 -0.002583 -0.004711
9.92369 7.50272 6.36090 0.002713 -0.000168 -0.003622
12.05211 7.80069 7.55427 0.002294 -0.000992 -0.002130
9.04557 9.57154 8.08202 -0.005803 -0.004359 -0.006181
10.47384 9.84987 8.90588 -0.005571 -0.005565 -0.007582
14.45778 11.43202 4.51342 -0.008334 -0.007738 0.006017
13.94776 11.57652 6.10175 0.004153 0.006404 0.022625
19.60693 12.76365 8.70145 0.001141 0.002825 0.002919
20.75248 12.35765 7.41855 -0.000376 0.005387 -0.003047
18.84662 12.46881 4.91429 0.003314 0.005874 -0.002864
16.83670 11.37975 8.70502 -0.005287 0.001946 0.002484
16.17004 10.83991 7.14594 -0.003271 -0.004381 0.002879
16.39935 12.57761 7.45991 -0.005001 0.002219 0.000524
18.20958 16.48361 7.16233 -0.000016 -0.003133 0.002722
18.29397 15.58527 8.69766 0.001330 0.001649 -0.004617
17.27039 14.99169 7.37550 -0.003630 0.001904 0.001732
19.77207 14.99865 4.70582 0.004481 0.001852 -0.001990
21.09868 15.99395 7.83685 -0.002369 0.008608 0.007724
19.80141 8.30229 5.38128 -0.000287 0.001572 0.005611
20.63109 7.99559 7.65479 -0.000953 0.000300 0.001397
16.25515 5.73581 6.26936 -0.005539 0.001670 0.002157
17.26348 7.23269 4.58266 -0.000781 0.000488 0.001897
16.23873 8.28102 8.79454 -0.001322 -0.008042 0.001045
16.83915 5.90448 8.87697 0.005000 0.000508 -0.002696
18.60855 8.64080 10.22970 -0.004938 -0.010974 -0.005734
19.22185 7.08696 10.20257 -0.001068 0.001246 0.000849
19.29754 5.34303 4.55299 -0.000934 0.002253 -0.007082
18.84556 4.36589 5.83552 -0.007989 0.007343 -0.012722
-----------------------------------------------------------------------------------
total drift: 0.000462 -0.010549 -0.004508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5137564708 eV
energy without entropy= -383.5637479299 energy(sigma->0) = -383.53042029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 731.499
User time (sec): 654.177
System time (sec): 77.322
Elapsed time (sec): 732.576
Maximum memory used (kb): 1303072.
Average memory used (kb): N/A
Minor page faults: 414314
Major page faults: 0
Voluntary context switches: 13421