iterations/neb0_image07_iter50_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 08:35:02
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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.272 0.395 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.86 13 1.88
5 0.556 0.583 0.507- 57 1.06 56 1.09 55 1.12 12 1.85
6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89
7 0.273 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.447 0.470 0.350- 45 1.49 44 1.50 25 1.74 27 1.79
11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.74
12 0.608 0.579 0.439- 21 1.62 22 1.65 5 1.85 4 1.86
13 0.640 0.728 0.433- 23 1.67 24 1.68 4 1.88 6 1.89
14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.63 28 1.76
15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.73 28 1.73
16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.79
17 0.286 0.520 0.193- 33 0.98 7 1.66
18 0.312 0.512 0.364- 7 1.65 9 1.65
19 0.198 0.561 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.66
21 0.595 0.587 0.335- 54 0.97 12 1.62
22 0.626 0.502 0.455- 14 1.63 12 1.65
23 0.634 0.716 0.323- 61 0.97 13 1.67
24 0.686 0.773 0.447- 62 0.97 13 1.68
25 0.396 0.471 0.406- 11 1.74 10 1.74 9 1.74
26 0.350 0.458 0.579- 48 1.02 49 1.02 11 1.73
27 0.455 0.558 0.334- 50 1.00 51 1.10 10 1.79
28 0.585 0.371 0.444- 15 1.73 14 1.76 16 1.79
29 0.598 0.387 0.638- 70 0.99 69 0.99 16 1.72
30 0.600 0.259 0.318- 71 1.03 72 1.03 15 1.73
31 0.209 0.498 0.392- 1 1.10
32 0.228 0.577 0.358- 1 1.11
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.259- 2 1.10
36 0.245 0.379 0.241- 2 1.10
37 0.116 0.461 0.185- 3 1.10
38 0.126 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.97
41 0.110 0.582 0.307- 20 0.97
42 0.380 0.558 0.277- 9 1.48
43 0.365 0.597 0.430- 9 1.50
44 0.478 0.433 0.411- 10 1.50
45 0.452 0.439 0.261- 10 1.49
46 0.347 0.369 0.455- 11 1.51
47 0.419 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.489 0.623- 26 1.02
50 0.487 0.564 0.318- 27 1.00
51 0.446 0.585 0.395- 27 1.10
52 0.640 0.643 0.550- 4 1.10
53 0.684 0.628 0.470- 4 1.11
54 0.607 0.624 0.302- 21 0.97
55 0.560 0.586 0.581- 5 1.12
56 0.545 0.534 0.485- 5 1.09
57 0.536 0.622 0.483- 5 1.06
58 0.589 0.827 0.449- 6 1.11
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.283- 23 0.97
62 0.686 0.805 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.51
64 0.671 0.402 0.482- 14 1.49
65 0.524 0.290 0.390- 15 1.50
66 0.558 0.365 0.277- 15 1.49
67 0.524 0.417 0.562- 16 1.50
68 0.544 0.298 0.563- 16 1.50
69 0.602 0.434 0.654- 29 0.99
70 0.623 0.358 0.652- 29 0.99
71 0.625 0.270 0.274- 30 1.03
72 0.610 0.221 0.359- 30 1.03
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)
0.219936530 0.526141630 0.333723620
0.272170510 0.395477600 0.285995400
0.142079340 0.454899930 0.235482190
0.648844920 0.641778850 0.478959410
0.556458720 0.582966010 0.506985960
0.590425430 0.776427410 0.478081170
0.273490310 0.488866150 0.291920070
0.173373980 0.534637620 0.253203290
0.364086380 0.537799140 0.367333640
0.447348270 0.470123180 0.350194650
0.379031600 0.420078280 0.492853170
0.607926400 0.578591220 0.438825690
0.639550240 0.727736730 0.432574300
0.631991030 0.423084310 0.427901410
0.566114860 0.322262060 0.356757770
0.561439480 0.367438550 0.553016660
0.286340310 0.520267980 0.193032890
0.311982530 0.511594920 0.364258340
0.197819460 0.561427980 0.159604730
0.137948910 0.595085870 0.281523650
0.594693140 0.587112960 0.334620230
0.625542620 0.501553230 0.455001250
0.633683210 0.716286690 0.322698990
0.686365000 0.772619110 0.446660390
0.396405400 0.471432510 0.405856020
0.350354110 0.458034860 0.579455330
0.455291830 0.558185950 0.333693590
0.585488070 0.370971440 0.443827630
0.597546550 0.386631160 0.638419610
0.600226380 0.259127600 0.318087600
0.208633380 0.497541810 0.392465580
0.228374730 0.576780680 0.357933220
0.261251500 0.542164890 0.163066750
0.266915590 0.372322290 0.351705450
0.303908360 0.376494600 0.259207900
0.245429660 0.378676120 0.241027640
0.115530170 0.461123730 0.185496320
0.126466170 0.437459510 0.297795000
0.164278860 0.414738250 0.212157500
0.179063560 0.583818770 0.115802290
0.109557010 0.582053190 0.307289230
0.379911610 0.557553960 0.277470850
0.365000200 0.596585410 0.429773450
0.478307210 0.433343240 0.411396760
0.452067130 0.438954040 0.260821570
0.347149630 0.368762550 0.455279930
0.419277710 0.386656760 0.532233530
0.318991130 0.475600820 0.568149870
0.366188540 0.489473740 0.622677210
0.487496620 0.564093120 0.317989800
0.445829530 0.584604540 0.395239170
0.640143100 0.642594680 0.550324980
0.684447100 0.628451140 0.469782080
0.607474980 0.624425260 0.301815100
0.559903410 0.585933220 0.580971700
0.545002960 0.533752790 0.485238240
0.535753550 0.622113130 0.483394490
0.589478580 0.827100410 0.448602090
0.592269780 0.782619130 0.551067650
0.558074600 0.752851580 0.462970520
0.641105480 0.753021480 0.283370140
0.685932530 0.805200280 0.494416760
0.642374910 0.417714780 0.329620940
0.670877030 0.401641220 0.482142740
0.524151160 0.289663210 0.389688610
0.557812910 0.365093190 0.276924980
0.524203040 0.417022600 0.561623500
0.543750320 0.297908190 0.563316470
0.602355570 0.434143690 0.653855000
0.623476570 0.357946610 0.652195920
0.625355900 0.270110210 0.274068690
0.610150520 0.220553160 0.358889750
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)
0.21993653 0.52614163 0.33372362
0.27217051 0.39547760 0.28599540
0.14207934 0.45489993 0.23548219
0.64884492 0.64177885 0.47895941
0.55645872 0.58296601 0.50698596
0.59042543 0.77642741 0.47808117
0.27349031 0.48886615 0.29192007
0.17337398 0.53463762 0.25320329
0.36408638 0.53779914 0.36733364
0.44734827 0.47012318 0.35019465
0.37903160 0.42007828 0.49285317
0.60792640 0.57859122 0.43882569
0.63955024 0.72773673 0.43257430
0.63199103 0.42308431 0.42790141
0.56611486 0.32226206 0.35675777
0.56143948 0.36743855 0.55301666
0.28634031 0.52026798 0.19303289
0.31198253 0.51159492 0.36425834
0.19781946 0.56142798 0.15960473
0.13794891 0.59508587 0.28152365
0.59469314 0.58711296 0.33462023
0.62554262 0.50155323 0.45500125
0.63368321 0.71628669 0.32269899
0.68636500 0.77261911 0.44666039
0.39640540 0.47143251 0.40585602
0.35035411 0.45803486 0.57945533
0.45529183 0.55818595 0.33369359
0.58548807 0.37097144 0.44382763
0.59754655 0.38663116 0.63841961
0.60022638 0.25912760 0.31808760
0.20863338 0.49754181 0.39246558
0.22837473 0.57678068 0.35793322
0.26125150 0.54216489 0.16306675
0.26691559 0.37232229 0.35170545
0.30390836 0.37649460 0.25920790
0.24542966 0.37867612 0.24102764
0.11553017 0.46112373 0.18549632
0.12646617 0.43745951 0.29779500
0.16427886 0.41473825 0.21215750
0.17906356 0.58381877 0.11580229
0.10955701 0.58205319 0.30728923
0.37991161 0.55755396 0.27747085
0.36500020 0.59658541 0.42977345
0.47830721 0.43334324 0.41139676
0.45206713 0.43895404 0.26082157
0.34714963 0.36876255 0.45527993
0.41927771 0.38665676 0.53223353
0.31899113 0.47560082 0.56814987
0.36618854 0.48947374 0.62267721
0.48749662 0.56409312 0.31798980
0.44582953 0.58460454 0.39523917
0.64014310 0.64259468 0.55032498
0.68444710 0.62845114 0.46978208
0.60747498 0.62442526 0.30181510
0.55990341 0.58593322 0.58097170
0.54500296 0.53375279 0.48523824
0.53575355 0.62211313 0.48339449
0.58947858 0.82710041 0.44860209
0.59226978 0.78261913 0.55106765
0.55807460 0.75285158 0.46297052
0.64110548 0.75302148 0.28337014
0.68593253 0.80520028 0.49441676
0.64237491 0.41771478 0.32962094
0.67087703 0.40164122 0.48214274
0.52415116 0.28966321 0.38968861
0.55781291 0.36509319 0.27692498
0.52420304 0.41702260 0.56162350
0.54375032 0.29790819 0.56331647
0.60235557 0.43414369 0.65385500
0.62347657 0.35794661 0.65219592
0.62535590 0.27011021 0.27406869
0.61015052 0.22055316 0.35888975
position of ions in cartesian coordinates (Angst):
6.59809590 10.52283260 5.00585430
8.16511530 7.90955200 4.28993100
4.26238020 9.09799860 3.53223285
19.46534760 12.83557700 7.18439115
16.69376160 11.65932020 7.60478940
17.71276290 15.52854820 7.17121755
8.20470930 9.77732300 4.37880105
5.20121940 10.69275240 3.79804935
10.92259140 10.75598280 5.51000460
13.42044810 9.40246360 5.25291975
11.37094800 8.40156560 7.39279755
18.23779200 11.57182440 6.58238535
19.18650720 14.55473460 6.48861450
18.95973090 8.46168620 6.41852115
16.98344580 6.44524120 5.35136655
16.84318440 7.34877100 8.29524990
8.59020930 10.40535960 2.89549335
9.35947590 10.23189840 5.46387510
5.93458380 11.22855960 2.39407095
4.13846730 11.90171740 4.22285475
17.84079420 11.74225920 5.01930345
18.76627860 10.03106460 6.82501875
19.01049630 14.32573380 4.84048485
20.59095000 15.45238220 6.69990585
11.89216200 9.42865020 6.08784030
10.51062330 9.16069720 8.69182995
13.65875490 11.16371900 5.00540385
17.56464210 7.41942880 6.65741445
17.92639650 7.73262320 9.57629415
18.00679140 5.18255200 4.77131400
6.25900140 9.95083620 5.88698370
6.85124190 11.53561360 5.36899830
7.83754500 10.84329780 2.44600125
8.00746770 7.44644580 5.27558175
9.11725080 7.52989200 3.88811850
7.36288980 7.57352240 3.61541460
3.46590510 9.22247460 2.78244480
3.79398510 8.74919020 4.46692500
4.92836580 8.29476500 3.18236250
5.37190680 11.67637540 1.73703435
3.28671030 11.64106380 4.60933845
11.39734830 11.15107920 4.16206275
10.95000600 11.93170820 6.44660175
14.34921630 8.66686480 6.17095140
13.56201390 8.77908080 3.91232355
10.41448890 7.37525100 6.82919895
12.57833130 7.73313520 7.98350295
9.56973390 9.51201640 8.52224805
10.98565620 9.78947480 9.34015815
14.62489860 11.28186240 4.76984700
13.37488590 11.69209080 5.92858755
19.20429300 12.85189360 8.25487470
20.53341300 12.56902280 7.04673120
18.22424940 12.48850520 4.52722650
16.79710230 11.71866440 8.71457550
16.35008880 10.67505580 7.27857360
16.07260650 12.44226260 7.25091735
17.68435740 16.54200820 6.72903135
17.76809340 15.65238260 8.26601475
16.74223800 15.05703160 6.94455780
19.23316440 15.06042960 4.25055210
20.57797590 16.10400560 7.41625140
19.27124730 8.35429560 4.94431410
20.12631090 8.03282440 7.23214110
15.72453480 5.79326420 5.84532915
16.73438730 7.30186380 4.15387470
15.72609120 8.34045200 8.42435250
16.31250960 5.95816380 8.44974705
18.07066710 8.68287380 9.80782500
18.70429710 7.15893220 9.78293880
18.76067700 5.40220420 4.11103035
18.30451560 4.41106320 5.38334625
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2384
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447574E+04 (-0.4423781E+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 = 15010.03661448
-Hartree energ DENC = -20526.86757897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12483749
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03458987
eigenvalues EBANDS = -1105.60430025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.57411480 eV
energy without entropy = 1447.53952492 energy(sigma->0) = 1447.56258484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220723E+04 (-0.1144629E+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 = 15010.03661448
-Hartree energ DENC = -20526.86757897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12483749
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04659463
eigenvalues EBANDS = -2326.33979603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.85062378 eV
energy without entropy = 226.80402915 energy(sigma->0) = 226.83509223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5946761E+03 (-0.5912605E+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 = 15010.03661448
-Hartree energ DENC = -20526.86757897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12483749
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03157494
eigenvalues EBANDS = -2921.00088218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.82548207 eV
energy without entropy = -367.85705701 energy(sigma->0) = -367.83600705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6459403E+02 (-0.6436948E+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 = 15010.03661448
-Hartree energ DENC = -20526.86757897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12483749
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02089575
eigenvalues EBANDS = -2985.58423311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.41951218 eV
energy without entropy = -432.44040793 energy(sigma->0) = -432.42647743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1406712E+01 (-0.1404111E+01)
number of electron 183.9999970 magnetization
augmentation part 8.2866542 magnetization
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42641E+01
rms(prec ) = 0.44267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -20526.86757897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12483749
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02095552
eigenvalues EBANDS = -2986.99100530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.82622461 eV
energy without entropy = -433.84718013 energy(sigma->0) = -433.83320978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588646E+02 (-0.1501114E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3759793 magnetization
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -20955.10651217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38814233
PAW double counting = 10124.46332265 -9978.97034276
entropy T*S EENTRO = 0.03104403
eigenvalues EBANDS = -2533.02374092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.93976677 eV
energy without entropy = -387.97081080 energy(sigma->0) = -387.95011478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3438387E+01 (-0.1261590E+01)
number of electron 183.9999978 magnetization
augmentation part 6.0922637 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.2816 1.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21096.00167967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45891015
PAW double counting = 15009.06531936 -14864.27569150
entropy T*S EENTRO = 0.04082684
eigenvalues EBANDS = -2396.06738453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.50137930 eV
energy without entropy = -384.54220613 energy(sigma->0) = -384.51498824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1412753E+01 (-0.3308324E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1813859 magnetization
Broyden mixing:
rms(total) = 0.44035E+00 rms(broyden)= 0.44028E+00
rms(prec ) = 0.45915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.2275 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21169.85894989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43072093
PAW double counting = 17218.86240823 -17074.29350859
entropy T*S EENTRO = 0.01623764
eigenvalues EBANDS = -2324.52385460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08862619 eV
energy without entropy = -383.10486384 energy(sigma->0) = -383.09403874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5877148E+00 (-0.6510875E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1579166 magnetization
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10413E+00
rms(prec ) = 0.12587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.2860 1.0192 1.0192 1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21250.59504989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42687662
PAW double counting = 18860.98264331 -18716.69907887
entropy T*S EENTRO = 0.03351674
eigenvalues EBANDS = -2246.92813934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50091137 eV
energy without entropy = -382.53442810 energy(sigma->0) = -382.51208361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5925807E-01 (-0.4009466E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1481349 magnetization
Broyden mixing:
rms(total) = 0.10539E+00 rms(broyden)= 0.10524E+00
rms(prec ) = 0.12065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.2783 1.2191 0.9872 0.9872 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21276.28003841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15323931
PAW double counting = 18989.76533026 -18845.45432448
entropy T*S EENTRO = 0.04086345
eigenvalues EBANDS = -2221.94504350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44165330 eV
energy without entropy = -382.48251675 energy(sigma->0) = -382.45527445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2702042E-01 (-0.5983458E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1435518 magnetization
Broyden mixing:
rms(total) = 0.64128E-01 rms(broyden)= 0.64058E-01
rms(prec ) = 0.79944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.2562 1.3396 1.0586 1.0586 0.8728 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21282.01301358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25544106
PAW double counting = 18992.71623280 -18848.38445193
entropy T*S EENTRO = 0.04227277
eigenvalues EBANDS = -2216.30943407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41463288 eV
energy without entropy = -382.45690565 energy(sigma->0) = -382.42872380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1920484E-01 (-0.3699672E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1432416 magnetization
Broyden mixing:
rms(total) = 0.47603E-01 rms(broyden)= 0.47562E-01
rms(prec ) = 0.63387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.3789 2.3789 1.0978 1.0978 0.7446 0.7446 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21296.26070519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49037418
PAW double counting = 18992.12478862 -18847.74396457
entropy T*S EENTRO = 0.04051137
eigenvalues EBANDS = -2202.32475252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39542804 eV
energy without entropy = -382.43593941 energy(sigma->0) = -382.40893183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1858091E-01 (-0.6187522E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1425069 magnetization
Broyden mixing:
rms(total) = 0.50921E-01 rms(broyden)= 0.50759E-01
rms(prec ) = 0.61145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.4336 2.4336 1.1134 1.1134 0.8159 0.8159 0.4561 0.4561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21320.04320246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86037981
PAW double counting = 18968.57695646 -18824.12866563
entropy T*S EENTRO = 0.04485878
eigenvalues EBANDS = -2178.96549415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37684713 eV
energy without entropy = -382.42170590 energy(sigma->0) = -382.39180005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5110485E-02 (-0.2857753E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1411118 magnetization
Broyden mixing:
rms(total) = 0.21739E-01 rms(broyden)= 0.21661E-01
rms(prec ) = 0.31903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.7587 2.6526 1.0963 1.0963 1.0271 1.0271 0.5910 0.5910 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21326.28809149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96706564
PAW double counting = 18973.95154690 -18829.49993929
entropy T*S EENTRO = 0.04195411
eigenvalues EBANDS = -2172.82259259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37173664 eV
energy without entropy = -382.41369075 energy(sigma->0) = -382.38572135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3918866E-02 (-0.8318762E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1376272 magnetization
Broyden mixing:
rms(total) = 0.22639E-01 rms(broyden)= 0.22587E-01
rms(prec ) = 0.28941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
3.2317 2.5575 1.2670 1.2670 1.0988 1.0988 0.9541 0.5473 0.5473 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21339.55286755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13429279
PAW double counting = 18955.42855751 -18810.95936966
entropy T*S EENTRO = 0.04053567
eigenvalues EBANDS = -2159.74512434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37565551 eV
energy without entropy = -382.41619117 energy(sigma->0) = -382.38916740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9427196E-02 (-0.6862657E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1375596 magnetization
Broyden mixing:
rms(total) = 0.12850E-01 rms(broyden)= 0.12812E-01
rms(prec ) = 0.17423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
3.7868 2.5028 1.7435 1.2402 1.0015 1.0015 1.0339 0.9625 0.5424 0.5424
0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21349.52350094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21131356
PAW double counting = 18933.93918810 -18789.46224922
entropy T*S EENTRO = 0.04111852
eigenvalues EBANDS = -2149.86927279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38508270 eV
energy without entropy = -382.42620122 energy(sigma->0) = -382.39878888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9719229E-02 (-0.4301671E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1368373 magnetization
Broyden mixing:
rms(total) = 0.78707E-02 rms(broyden)= 0.78409E-02
rms(prec ) = 0.10596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
4.6820 2.4062 2.4062 1.1152 1.1152 1.0984 1.0984 0.9353 0.9353 0.5385
0.5385 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21357.52923227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26908837
PAW double counting = 18923.88018556 -18779.40129739
entropy T*S EENTRO = 0.03998860
eigenvalues EBANDS = -2141.93185488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39480193 eV
energy without entropy = -382.43479054 energy(sigma->0) = -382.40813147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8332715E-02 (-0.1718453E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1374051 magnetization
Broyden mixing:
rms(total) = 0.77022E-02 rms(broyden)= 0.76934E-02
rms(prec ) = 0.90503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
5.1240 2.4446 2.4446 1.2360 1.2360 1.0379 1.0379 0.9108 0.9108 0.8471
0.5387 0.5387 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21362.53691792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29329890
PAW double counting = 18921.39576383 -18776.91551573
entropy T*S EENTRO = 0.04016079
eigenvalues EBANDS = -2136.95824458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40313465 eV
energy without entropy = -382.44329544 energy(sigma->0) = -382.41652158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6292712E-02 (-0.3871306E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1373703 magnetization
Broyden mixing:
rms(total) = 0.48131E-02 rms(broyden)= 0.48110E-02
rms(prec ) = 0.58084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
5.6315 2.5088 2.5088 1.4877 1.4877 1.0925 1.0925 1.1418 0.9453 0.9453
0.8479 0.5376 0.5376 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21364.31940214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29258350
PAW double counting = 18923.22415694 -18778.74308426
entropy T*S EENTRO = 0.04013691
eigenvalues EBANDS = -2135.18213837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40942736 eV
energy without entropy = -382.44956427 energy(sigma->0) = -382.42280633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7194228E-02 (-0.5383932E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1372326 magnetization
Broyden mixing:
rms(total) = 0.40587E-02 rms(broyden)= 0.40510E-02
rms(prec ) = 0.48068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
6.6052 2.9383 2.2024 2.2024 1.3059 1.3059 1.0319 1.0319 0.9816 0.9816
0.8596 0.8596 0.5382 0.5382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21365.77343316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28866255
PAW double counting = 18930.59228343 -18786.11060483
entropy T*S EENTRO = 0.04043439
eigenvalues EBANDS = -2133.73228403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41662159 eV
energy without entropy = -382.45705597 energy(sigma->0) = -382.43009971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3754383E-02 (-0.2286296E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1369204 magnetization
Broyden mixing:
rms(total) = 0.23790E-02 rms(broyden)= 0.23666E-02
rms(prec ) = 0.27930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
7.0578 3.1790 2.2797 2.2797 1.2446 1.2446 1.0214 1.0214 1.1274 1.1274
1.0113 1.0113 0.7370 0.5383 0.5383 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21366.50738342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28269973
PAW double counting = 18931.94585309 -18787.46351962
entropy T*S EENTRO = 0.04018573
eigenvalues EBANDS = -2132.99653155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42037597 eV
energy without entropy = -382.46056170 energy(sigma->0) = -382.43377121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2229975E-02 (-0.1133219E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1370541 magnetization
Broyden mixing:
rms(total) = 0.10337E-02 rms(broyden)= 0.10324E-02
rms(prec ) = 0.13822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
7.2990 3.5279 2.2720 1.7785 1.7785 1.2150 1.2150 1.1690 1.1495 1.1495
0.9528 0.9528 0.9017 0.7597 0.5383 0.5383 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21366.77763824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27857121
PAW double counting = 18932.16295261 -18787.68033571
entropy T*S EENTRO = 0.04023517
eigenvalues EBANDS = -2132.72471106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42260594 eV
energy without entropy = -382.46284111 energy(sigma->0) = -382.43601767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1415275E-02 (-0.4884685E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1369837 magnetization
Broyden mixing:
rms(total) = 0.81881E-03 rms(broyden)= 0.81841E-03
rms(prec ) = 0.10446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
7.6781 3.8555 2.3434 2.3434 1.5466 1.5466 1.2229 1.2229 1.0013 1.0013
1.0529 1.0529 0.5383 0.5383 0.3938 0.9484 0.9484 0.7364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21366.91156456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27627589
PAW double counting = 18932.46660819 -18787.98448250
entropy T*S EENTRO = 0.04022047
eigenvalues EBANDS = -2132.58939878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42402122 eV
energy without entropy = -382.46424168 energy(sigma->0) = -382.43742804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9573718E-03 (-0.3678826E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1369757 magnetization
Broyden mixing:
rms(total) = 0.42866E-03 rms(broyden)= 0.42843E-03
rms(prec ) = 0.59797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
7.9421 4.5502 2.4022 2.4022 1.6064 1.6064 1.2362 1.2362 0.3938 0.5383
0.5383 0.9855 0.9855 1.1988 1.0431 1.0431 0.9905 0.9905 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21366.98257324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27415010
PAW double counting = 18932.79322547 -18788.31092893
entropy T*S EENTRO = 0.04022220
eigenvalues EBANDS = -2132.51739427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42497859 eV
energy without entropy = -382.46520079 energy(sigma->0) = -382.43838599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5626921E-03 (-0.2103721E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1369255 magnetization
Broyden mixing:
rms(total) = 0.46245E-03 rms(broyden)= 0.46218E-03
rms(prec ) = 0.54195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
8.2151 4.9053 2.5995 2.5995 1.7423 1.7423 1.2027 1.2027 1.1821 1.1821
1.0015 1.0015 1.0644 1.0644 0.5383 0.5383 0.3938 0.8964 0.8964 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.03824392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27382097
PAW double counting = 18933.18687141 -18788.70477239
entropy T*S EENTRO = 0.04022433
eigenvalues EBANDS = -2132.46176175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42554128 eV
energy without entropy = -382.46576561 energy(sigma->0) = -382.43894939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2340770E-03 (-0.6754222E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1369365 magnetization
Broyden mixing:
rms(total) = 0.21369E-03 rms(broyden)= 0.21350E-03
rms(prec ) = 0.28102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
8.3328 5.3743 2.6574 2.6574 1.7164 1.7164 1.3225 1.3225 1.3418 1.3418
0.3938 0.5383 0.5383 0.9832 0.9832 1.0450 1.0450 1.1368 0.9221 0.9221
0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.05721093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27346876
PAW double counting = 18932.53046949 -18788.04829681
entropy T*S EENTRO = 0.04022644
eigenvalues EBANDS = -2132.44275238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42577536 eV
energy without entropy = -382.46600180 energy(sigma->0) = -382.43918417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1286769E-03 (-0.6339233E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1369468 magnetization
Broyden mixing:
rms(total) = 0.27468E-03 rms(broyden)= 0.27452E-03
rms(prec ) = 0.30745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
8.5338 5.6972 3.1122 2.5643 2.1094 2.1094 1.2210 1.2210 0.3938 0.5383
0.5383 0.9870 0.9870 1.1393 1.1393 1.2092 1.2092 1.2142 0.9352 0.9352
0.9190 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.06388291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27330579
PAW double counting = 18932.40458792 -18787.92238060
entropy T*S EENTRO = 0.04022329
eigenvalues EBANDS = -2132.43607760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42590404 eV
energy without entropy = -382.46612733 energy(sigma->0) = -382.43931180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8057205E-04 (-0.2619303E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1369358 magnetization
Broyden mixing:
rms(total) = 0.13462E-03 rms(broyden)= 0.13457E-03
rms(prec ) = 0.15629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
8.5998 5.8781 3.2135 2.4143 2.0145 2.0145 1.3253 1.3253 1.2662 1.2662
1.3785 0.3938 0.5383 0.5383 0.9843 0.9843 1.1357 1.1357 1.0112 1.0112
0.9186 0.9186 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.08573434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27363121
PAW double counting = 18932.39291498 -18787.91071811
entropy T*S EENTRO = 0.04022211
eigenvalues EBANDS = -2132.41462053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42598461 eV
energy without entropy = -382.46620672 energy(sigma->0) = -382.43939198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2184833E-04 (-0.2604145E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1369111 magnetization
Broyden mixing:
rms(total) = 0.19776E-03 rms(broyden)= 0.19764E-03
rms(prec ) = 0.21137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
8.6032 5.9841 3.4601 2.5003 2.1467 2.1467 1.2283 1.2283 1.4443 1.4443
0.3938 0.5383 0.5383 0.9857 0.9857 1.0745 1.0745 0.9926 0.9926 1.1788
1.1057 0.9071 0.9071 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.09368920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27380143
PAW double counting = 18932.45634863 -18787.97421006
entropy T*S EENTRO = 0.04022170
eigenvalues EBANDS = -2132.40679902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42600646 eV
energy without entropy = -382.46622816 energy(sigma->0) = -382.43941369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2453337E-04 (-0.9330668E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1369281 magnetization
Broyden mixing:
rms(total) = 0.87354E-04 rms(broyden)= 0.87297E-04
rms(prec ) = 0.97700E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
8.7653 6.4831 4.1476 2.5745 2.5745 1.6539 1.6539 1.2117 1.2117 1.3749
1.3749 1.1739 1.1739 0.3938 0.5383 0.5383 1.0024 1.0024 1.0334 1.0334
1.0152 0.9667 0.9667 0.7408 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.09707990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27361995
PAW double counting = 18932.26264670 -18787.78045313
entropy T*S EENTRO = 0.04022078
eigenvalues EBANDS = -2132.40330546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42603099 eV
energy without entropy = -382.46625177 energy(sigma->0) = -382.43943792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1171281E-04 (-0.1045344E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1369453 magnetization
Broyden mixing:
rms(total) = 0.87838E-04 rms(broyden)= 0.87747E-04
rms(prec ) = 0.94263E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7981
8.7907 6.6297 4.3338 2.5910 2.5910 1.6315 1.6315 1.5221 1.5221 1.2003
1.2003 1.1624 1.1624 0.5383 0.5383 0.3938 0.9854 0.9854 1.0194 0.7407
0.9024 0.9024 0.9707 0.9707 0.9165 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.09884997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27356555
PAW double counting = 18932.23403516 -18787.75183399
entropy T*S EENTRO = 0.04022038
eigenvalues EBANDS = -2132.40149991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42604270 eV
energy without entropy = -382.46626308 energy(sigma->0) = -382.43944950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5646858E-05 (-0.2248161E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1369453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15010.03661448
-Hartree energ DENC = -21367.10026480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27359333
PAW double counting = 18932.27686675 -18787.79468109
entropy T*S EENTRO = 0.04022175
eigenvalues EBANDS = -2132.40010436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42604835 eV
energy without entropy = -382.46627010 energy(sigma->0) = -382.43945560
--------------------------------------------------------------------------------------------------------
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 -57.4568 2 -57.3439 3 -57.9035 4 -57.7259 5 -57.4632
6 -58.0936 7 -92.9407 8 -93.4070 9 -92.9484 10 -92.8928
11 -92.7432 12 -93.1499 13 -93.6943 14 -93.2072 15 -92.7665
16 -92.9948 17 -79.2810 18 -79.5550 19 -80.3687 20 -80.1671
21 -79.8281 22 -79.8872 23 -80.5372 24 -80.2520 25 -71.9190
26 -72.1637 27 -72.2028 28 -72.0124 29 -72.5020 30 -72.2485
31 -41.6065 32 -41.5014 33 -43.3405 34 -41.1274 35 -41.0947
36 -41.2004 37 -41.7080 38 -41.7424 39 -41.6741 40 -44.6493
41 -44.5978 42 -39.5992 43 -39.8051 44 -39.7653 45 -39.9992
46 -39.4596 47 -39.7212 48 -42.8278 49 -42.8361 50 -43.0210
51 -42.3177 52 -41.8932 53 -41.6946 54 -43.9495 55 -41.3299
56 -41.5121 57 -41.7071 58 -41.8101 59 -41.8386 60 -41.7794
61 -44.8878 62 -44.7081 63 -39.8287 64 -39.9133 65 -39.7449
66 -39.7623 67 -39.8267 68 -39.9353 69 -43.5265 70 -43.5310
71 -42.8759 72 -42.8738
E-fermi : -5.1567 XC(G=0): -1.0253 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0762 2.00000
2 -24.9323 2.00000
3 -24.5352 2.00000
4 -24.4240 2.00000
5 -24.3733 2.00000
6 -23.9579 2.00000
7 -23.8450 2.00000
8 -23.4309 2.00000
9 -20.8410 2.00000
10 -20.4990 2.00000
11 -20.3531 2.00000
12 -20.2118 2.00000
13 -19.5739 2.00000
14 -19.4335 2.00000
15 -17.3345 2.00000
16 -17.1617 2.00000
17 -16.8972 2.00000
18 -16.6202 2.00000
19 -16.4356 2.00000
20 -16.1899 2.00000
21 -13.7869 2.00000
22 -13.5104 2.00000
23 -13.4492 2.00000
24 -13.1367 2.00000
25 -12.8567 2.00000
26 -12.7818 2.00000
27 -12.6161 2.00000
28 -12.4250 2.00000
29 -12.4149 2.00000
30 -12.0408 2.00000
31 -11.9371 2.00000
32 -11.8816 2.00000
33 -11.4513 2.00000
34 -11.2975 2.00000
35 -11.2672 2.00000
36 -11.1585 2.00000
37 -10.5970 2.00000
38 -10.3543 2.00000
39 -10.3366 2.00000
40 -10.1227 2.00000
41 -10.0991 2.00000
42 -9.8676 2.00000
43 -9.8626 2.00000
44 -9.8081 2.00000
45 -9.7191 2.00000
46 -9.6445 2.00000
47 -9.5617 2.00000
48 -9.5116 2.00000
49 -9.4789 2.00000
50 -9.3266 2.00000
51 -9.2931 2.00000
52 -9.1424 2.00000
53 -9.1053 2.00000
54 -9.0247 2.00000
55 -8.9659 2.00000
56 -8.8789 2.00000
57 -8.8581 2.00000
58 -8.7061 2.00000
59 -8.6259 2.00000
60 -8.5479 2.00000
61 -8.4893 2.00000
62 -8.2973 2.00000
63 -8.2363 2.00000
64 -8.1580 2.00000
65 -8.0757 2.00000
66 -8.0058 2.00000
67 -7.9259 2.00000
68 -7.8965 2.00000
69 -7.8137 2.00000
70 -7.7260 2.00000
71 -7.5507 2.00000
72 -7.5432 2.00000
73 -7.4763 2.00000
74 -7.3053 2.00000
75 -7.2656 2.00000
76 -7.1179 2.00000
77 -7.1103 2.00000
78 -6.9955 2.00000
79 -6.9375 2.00000
80 -6.8135 2.00000
81 -6.8060 2.00000
82 -6.6500 2.00000
83 -6.6279 2.00000
84 -6.4531 2.00000
85 -6.1611 2.00000
86 -6.0063 2.00000
87 -5.8476 2.00001
88 -5.6527 2.00253
89 -5.6409 2.00327
90 -5.4057 2.07079
91 -5.3334 2.01687
92 -5.2930 1.90654
93 -0.8546 -0.00000
94 -0.7175 -0.00000
95 -0.4516 -0.00000
96 -0.3264 -0.00000
97 -0.2191 -0.00000
98 -0.1456 -0.00000
99 -0.1143 -0.00000
100 -0.0033 -0.00000
101 0.1407 -0.00000
102 0.1935 0.00000
103 0.2214 0.00000
104 0.3189 0.00000
105 0.3728 0.00000
106 0.3891 0.00000
107 0.4965 0.00000
108 0.5031 0.00000
109 0.5237 0.00000
110 0.5808 0.00000
111 0.6119 0.00000
112 0.6697 0.00000
113 0.6956 0.00000
114 0.7109 0.00000
115 0.7605 0.00000
116 0.7844 0.00000
117 0.8069 0.00000
118 0.8251 0.00000
119 0.8506 0.00000
120 0.8818 0.00000
121 0.8946 0.00000
122 0.9133 0.00000
123 0.9741 0.00000
124 1.0133 0.00000
125 1.0510 0.00000
126 1.0798 0.00000
127 1.0949 0.00000
128 1.1026 0.00000
129 1.1502 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
10.172 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.309 0.001 -0.003 8.432 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.420
-0.004 -0.005 8.432 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.002 0.005 -18.626 0.003
0.003 0.004 0.005 -0.002 8.420 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.294 -3.097 0.094 0.195 -0.028 0.014 0.031 -0.005
-3.097 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003
0.094 -0.071 1.590 -0.001 -0.007 0.137 -0.003 0.006
0.195 -0.156 -0.001 1.589 0.006 -0.003 0.132 -0.001
-0.028 0.030 -0.007 0.006 1.613 0.005 -0.001 0.125
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4687.89296 4497.73228 5824.39895 600.15625 -509.85145 1188.70276
Hartree 6667.40993 6621.07620 8078.61402 552.64708 -435.94376 1165.17280
E(xc) -723.60683 -724.13915 -724.08204 0.09554 -0.31330 -0.24575
Local -13337.49193-13109.43099-15877.91623 -1155.49130 925.00020 -2359.29113
n-local -66.70650 -62.19303 -61.42391 -1.92352 1.10648 -1.11065
augment 10.82972 10.33707 9.76267 -0.10427 1.40948 0.01079
Kinetic 2744.21724 2742.91657 2723.94652 5.89583 17.08827 9.78010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6926496 -10.9383003 -13.9372741 1.2756152 -1.5040766 3.0189138
in kB -0.8353841 -1.9472330 -2.4811094 0.2270846 -0.2677553 0.5374261
external PRESSURE = -1.7545755 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
-----------------------------------------------------------------------------------------------
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0.862E+02 -.206E+02 -.269E+02 -.929E+02 0.229E+02 0.257E+02 0.666E+01 -.239E+01 0.114E+01 -.941E-04 0.596E-04 -.404E-04
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0.443E+01 -.168E+02 -.851E+02 -.400E+01 0.169E+02 0.896E+02 -.415E+00 -.299E+00 -.512E+01 -.230E-04 0.618E-05 -.356E-04
0.335E+02 0.346E+02 -.879E+01 -.362E+02 -.398E+02 0.752E+01 0.169E+01 0.499E+01 0.163E+01 -.178E-04 0.536E-04 -.389E-05
0.494E+02 -.588E+02 -.509E+01 -.539E+02 0.641E+02 0.274E+01 0.349E+01 -.443E+01 0.200E+01 -.351E-05 -.411E-04 0.522E-06
0.114E+02 -.819E+02 0.141E+02 -.116E+02 0.866E+02 -.161E+02 0.207E+00 -.487E+01 0.209E+01 -.100E-04 0.317E-05 -.374E-05
0.411E+01 -.365E+02 -.728E+02 -.389E+01 0.371E+02 0.781E+02 -.194E+00 -.622E+00 -.530E+01 -.303E-05 -.192E-04 0.766E-04
0.619E+02 -.155E+02 0.403E+00 -.666E+02 0.132E+02 -.151E+01 0.477E+01 0.224E+01 0.109E+01 -.542E-04 -.512E-04 -.321E-05
-.339E+02 -.876E+02 0.894E+02 0.358E+02 0.939E+02 -.947E+02 -.191E+01 -.621E+01 0.527E+01 -.393E-05 -.205E-04 -.410E-04
-.355E+02 -.873E+02 -.751E+02 0.356E+02 0.930E+02 0.812E+02 -.131E+00 -.565E+01 -.610E+01 -.201E-04 0.310E-04 0.907E-04
-.466E+02 0.150E+02 0.525E+02 0.473E+02 -.151E+02 -.552E+02 -.616E+00 0.164E+00 0.291E+01 0.151E-04 0.416E-04 -.810E-05
-.726E+02 0.276E+02 -.187E+02 0.751E+02 -.286E+02 0.205E+02 -.246E+01 0.864E+00 -.171E+01 0.119E-04 0.116E-04 0.310E-05
0.354E+02 0.461E+02 0.623E+00 -.378E+02 -.473E+02 0.294E+00 0.256E+01 0.134E+01 -.949E+00 -.652E-04 0.289E-04 0.192E-04
0.480E+01 0.184E+01 0.537E+02 -.534E+01 -.983E-01 -.562E+02 0.537E+00 -.176E+01 0.247E+01 -.411E-04 0.645E-04 -.746E-05
0.326E+02 -.171E+01 -.302E+02 -.348E+02 0.362E+01 0.304E+02 0.231E+01 -.199E+01 -.263E+00 -.224E-04 0.189E-04 -.119E-04
0.165E+02 0.585E+02 -.251E+02 -.175E+02 -.613E+02 0.255E+02 0.114E+01 0.284E+01 -.318E+00 -.135E-04 0.638E-05 0.192E-05
-.272E+02 -.592E+02 -.574E+02 0.285E+02 0.680E+02 0.597E+02 -.106E+01 -.760E+01 -.191E+01 0.272E-05 0.387E-04 0.427E-05
-.784E+02 0.599E+02 -.467E+02 0.857E+02 -.652E+02 0.487E+02 -.616E+01 0.464E+01 -.172E+01 0.285E-04 -.906E-05 0.192E-06
-.712E+02 0.124E+02 0.643E+02 0.760E+02 -.109E+02 -.686E+02 -.507E+01 -.145E+01 0.458E+01 0.136E-03 0.775E-04 -.107E-03
-.361E+02 0.835E+02 -.312E+02 0.378E+02 -.884E+02 0.351E+02 -.194E+01 0.525E+01 -.405E+01 0.465E-04 -.104E-03 0.129E-03
-----------------------------------------------------------------------------------------------
0.319E+02 -.489E+02 -.380E+02 0.313E-12 -.227E-12 0.291E-12 -.320E+02 0.489E+02 0.381E+02 0.140E-03 0.807E-03 -.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59810 10.52283 5.00585 -0.053505 -0.001679 0.018165
8.16512 7.90955 4.28993 -0.008587 0.044538 0.000269
4.26238 9.09800 3.53223 -0.063907 -0.051199 -0.018634
19.46535 12.83558 7.18439 -0.097530 0.223171 -0.193954
16.69376 11.65932 7.60479 1.058484 -0.630222 0.545428
17.71276 15.52855 7.17122 0.123857 -0.040919 -0.018122
8.20471 9.77732 4.37880 -0.007520 -0.034139 -0.035870
5.20122 10.69275 3.79805 0.016925 -0.010273 0.091481
10.92259 10.75598 5.51000 -0.650924 -0.092981 -0.135441
13.42045 9.40246 5.25292 -0.021268 0.920932 0.691001
11.37095 8.40157 7.39280 -0.379479 -0.492166 0.154104
18.23779 11.57182 6.58239 0.325098 -0.101315 0.955123
19.18651 14.55473 6.48861 0.272533 0.196011 0.189107
18.95973 8.46169 6.41852 -0.080455 -0.436072 -0.489127
16.98345 6.44524 5.35137 -0.346409 -0.287952 -0.363851
16.84318 7.34877 8.29525 -0.130090 -0.045557 -0.587791
8.59021 10.40536 2.89549 -0.035637 -0.017663 0.050697
9.35948 10.23190 5.46388 -0.029706 0.075261 0.104131
5.93458 11.22856 2.39407 -0.103089 0.115069 -0.217974
4.13847 11.90172 4.22285 -0.190237 0.032229 0.044727
17.84079 11.74226 5.01930 -0.310931 -0.121211 -0.904879
18.76628 10.03106 6.82502 0.091193 0.083890 0.084998
19.01050 14.32573 4.84048 0.060103 -0.114608 0.025584
20.59095 15.45238 6.69991 -0.306612 -0.080867 -0.132314
11.89216 9.42865 6.08784 0.194245 0.119147 -0.396720
10.51062 9.16070 8.69183 0.101853 0.141586 -0.085258
13.65875 11.16372 5.00540 -0.995056 -0.540333 2.281116
17.56464 7.41943 6.65741 0.354486 0.719191 1.106416
17.92640 7.73262 9.57629 -1.261602 -0.550030 -0.737769
18.00679 5.18255 4.77131 0.518335 -0.353546 -0.001620
6.25900 9.95084 5.88698 -0.011727 0.007379 -0.013300
6.85124 11.53561 5.36900 -0.018243 -0.023858 -0.025836
7.83755 10.84330 2.44600 0.000444 -0.009943 -0.004325
8.00747 7.44645 5.27558 -0.001918 0.018412 -0.004254
9.11725 7.52989 3.88812 -0.011857 0.010722 0.003351
7.36289 7.57352 3.61541 -0.000165 -0.036608 -0.005529
3.46591 9.22247 2.78244 -0.005301 -0.013730 -0.006969
3.79399 8.74919 4.46693 0.004629 0.009947 -0.011495
4.92837 8.29476 3.18236 0.005629 0.014920 -0.005667
5.37191 11.67638 1.73703 0.108069 -0.083644 0.125871
3.28671 11.64106 4.60934 0.082578 0.029503 -0.038367
11.39735 11.15108 4.16206 -0.306203 -0.011760 -0.034734
10.95001 11.93171 6.44660 0.066844 -0.121394 -0.048965
14.34922 8.66686 6.17095 0.152505 0.056035 -0.080220
13.56201 8.77908 3.91232 -0.216554 -0.072086 -0.153958
10.41449 7.37525 6.82920 0.191515 0.170695 0.189891
12.57833 7.73314 7.98350 -0.092615 0.123632 -0.122997
9.56973 9.51202 8.52225 -0.026340 -0.066431 -0.060068
10.98566 9.78947 9.34016 0.061098 -0.108524 -0.074329
14.62490 11.28186 4.76985 1.044794 0.921620 -0.137597
13.37489 11.69209 5.92859 1.217581 -1.037899 -2.070642
19.20429 12.85189 8.25487 0.398616 0.119574 0.161954
20.53341 12.56902 7.04673 -0.305583 0.066799 0.072635
18.22425 12.48851 4.52723 0.067112 0.223623 0.016549
16.79710 11.71866 8.71458 0.011808 -0.204044 -0.644478
16.35009 10.67506 7.27857 -0.949464 -0.185834 0.364648
16.07261 12.44226 7.25092 -1.036357 0.816594 -0.350216
17.68436 16.54201 6.72903 0.063513 -0.139678 0.017622
17.76809 15.65238 8.26601 0.024181 -0.033977 -0.046462
16.74224 15.05703 6.94456 0.120639 -0.059874 -0.010084
19.23316 15.06043 4.25055 0.013247 0.101526 -0.032511
20.57798 16.10401 7.41625 0.031292 0.084520 0.023777
19.27125 8.35430 4.94431 0.014123 -0.004699 0.230271
20.12631 8.03282 7.23214 0.041915 -0.159708 0.031856
15.72453 5.79326 5.84533 0.119612 0.100579 -0.032013
16.73439 7.30186 4.15387 -0.007505 -0.016405 0.036499
15.72609 8.34045 8.42435 0.129709 -0.072431 -0.027866
16.31251 5.95816 8.44975 0.090423 0.074047 0.056273
18.07067 8.68287 9.80783 0.270669 1.211638 0.397092
18.70430 7.15893 9.78294 1.078216 -0.679213 0.324244
18.76068 5.40220 4.11103 -0.272213 -0.022818 0.193087
18.30452 4.41106 5.38335 -0.193283 0.334503 -0.225760
-----------------------------------------------------------------------------------
total drift: -0.012626 -0.010612 0.008493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4260483497 eV
energy without entropy= -382.4662701046 energy(sigma->0) = -382.43945560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.671 1.492 0.013 2.177
5 0.673 1.528 0.018 2.219
6 0.670 1.494 0.017 2.181
7 0.668 0.963 0.335 1.966
8 0.673 0.965 0.322 1.960
9 0.681 0.967 0.271 1.919
10 0.684 0.970 0.220 1.874
11 0.676 0.973 0.235 1.885
12 0.671 0.987 0.359 2.016
13 0.671 0.944 0.308 1.922
14 0.672 0.959 0.274 1.905
15 0.679 0.986 0.244 1.908
16 0.678 0.968 0.226 1.873
17 1.244 2.948 0.010 4.203
18 1.237 2.973 0.005 4.215
19 1.242 2.952 0.010 4.203
20 1.245 2.944 0.010 4.199
21 1.241 2.972 0.010 4.223
22 1.234 2.985 0.004 4.223
23 1.241 2.954 0.010 4.206
24 1.246 2.938 0.011 4.195
25 0.973 2.207 0.006 3.186
26 0.965 2.226 0.014 3.205
27 0.982 2.159 0.015 3.157
28 0.975 2.185 0.006 3.165
29 0.963 2.270 0.015 3.249
30 0.965 2.222 0.014 3.201
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.150 0.001 0.000 0.151
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.166 0.004 0.000 0.170
51 0.143 0.003 0.000 0.146
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.150 0.006 0.000 0.156
55 0.158 0.002 0.000 0.160
56 0.163 0.002 0.000 0.165
57 0.170 0.003 0.000 0.173
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.155 0.006 0.000 0.162
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.152
69 0.168 0.005 0.000 0.173
70 0.169 0.005 0.000 0.174
71 0.159 0.004 0.000 0.163
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.12 55.74 3.04 91.90
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 687.767
User time (sec): 618.622
System time (sec): 69.146
Elapsed time (sec): 689.842
Maximum memory used (kb): 1304652.
Average memory used (kb): N/A
Minor page faults: 377182
Major page faults: 0
Voluntary context switches: 12262