iterations/neb0_image08_iter63_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 11:12:00
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 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.83 7 1.86
2 0.280 0.394 0.299- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.150 0.453 0.247- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.657 0.647 0.467- 53 1.10 52 1.11 13 1.92 12 1.97
5 0.572 0.580 0.535- 55 1.07 57 1.10 56 1.14 12 1.85
6 0.586 0.775 0.465- 59 1.10 60 1.11 58 1.11 13 1.93
7 0.279 0.487 0.304- 18 1.65 17 1.65 1 1.86 2 1.86
8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.87
9 0.364 0.533 0.379- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.442 0.466 0.334- 44 1.50 45 1.60 25 1.74 27 1.84
11 0.384 0.415 0.503- 46 1.47 47 1.48 26 1.72 25 1.78
12 0.612 0.579 0.442- 22 1.66 21 1.68 5 1.85 4 1.97
13 0.639 0.732 0.420- 24 1.67 23 1.68 4 1.92 6 1.93
14 0.628 0.423 0.416- 64 1.47 63 1.50 22 1.63 28 1.76
15 0.559 0.324 0.346- 65 1.50 66 1.50 30 1.73 28 1.79
16 0.555 0.368 0.540- 67 1.49 68 1.50 29 1.74 28 1.76
17 0.293 0.517 0.205- 33 0.98 7 1.65
18 0.311 0.514 0.385- 9 1.65 7 1.65
19 0.205 0.561 0.173- 40 0.98 8 1.67
20 0.145 0.594 0.295- 41 0.97 8 1.66
21 0.582 0.593 0.349- 54 0.99 12 1.68
22 0.632 0.502 0.442- 14 1.63 12 1.66
23 0.630 0.720 0.310- 61 0.96 13 1.68
24 0.680 0.788 0.429- 62 0.95 13 1.67
25 0.395 0.461 0.403- 10 1.74 9 1.75 11 1.78
26 0.358 0.457 0.589- 48 1.01 49 1.02 11 1.72
27 0.437 0.553 0.294- 50 0.97 51 1.17 10 1.84
28 0.579 0.376 0.434- 14 1.76 16 1.76 15 1.79
29 0.591 0.386 0.627- 70 1.01 69 1.02 16 1.74
30 0.592 0.261 0.306- 72 1.01 71 1.02 15 1.73
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.574 0.369- 1 1.10
33 0.269 0.541 0.175- 17 0.98
34 0.274 0.371 0.365- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.376 0.254- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.437 0.310- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.128- 19 0.98
41 0.117 0.579 0.321- 20 0.97
42 0.371 0.553 0.283- 9 1.50
43 0.374 0.590 0.439- 9 1.49
44 0.483 0.460 0.391- 10 1.50
45 0.446 0.408 0.262- 10 1.60
46 0.353 0.361 0.479- 11 1.47
47 0.425 0.387 0.542- 11 1.48
48 0.327 0.474 0.583- 26 1.01
49 0.374 0.486 0.634- 26 1.02
50 0.462 0.578 0.315- 27 0.97
51 0.407 0.591 0.304- 27 1.17
52 0.651 0.652 0.540- 4 1.11
53 0.694 0.649 0.470- 4 1.10
54 0.593 0.623 0.301- 21 0.99
55 0.583 0.608 0.591- 5 1.07
56 0.563 0.528 0.562- 5 1.14
57 0.539 0.595 0.507- 5 1.10
58 0.583 0.825 0.435- 6 1.11
59 0.585 0.783 0.537- 6 1.10
60 0.553 0.752 0.449- 6 1.11
61 0.633 0.755 0.268- 23 0.96
62 0.680 0.814 0.483- 24 0.95
63 0.635 0.416 0.317- 14 1.50
64 0.665 0.395 0.468- 14 1.47
65 0.517 0.291 0.378- 15 1.50
66 0.550 0.367 0.265- 15 1.50
67 0.519 0.418 0.557- 16 1.49
68 0.537 0.299 0.551- 16 1.50
69 0.595 0.435 0.644- 29 1.02
70 0.619 0.359 0.642- 29 1.01
71 0.617 0.272 0.261- 30 1.02
72 0.601 0.221 0.344- 30 1.01
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)
0.225923440 0.524611050 0.345593110
0.279779830 0.393770810 0.298922160
0.149697310 0.453495920 0.247375030
0.657292180 0.647253560 0.467069190
0.571693490 0.579768140 0.534893610
0.585546560 0.774885260 0.464531320
0.278512250 0.486901410 0.303820830
0.180248470 0.533808760 0.265501850
0.363990830 0.532642100 0.378733690
0.441639360 0.466314730 0.334445120
0.383651700 0.415031650 0.502607250
0.611932210 0.578776440 0.441507650
0.638769330 0.731963880 0.419605860
0.627741380 0.422965220 0.415538080
0.558539490 0.324278820 0.345862810
0.554736480 0.368227740 0.540299740
0.293160520 0.516745890 0.205284910
0.310672080 0.514063920 0.385288070
0.205487340 0.561208260 0.172954750
0.144988350 0.593926870 0.294866850
0.582291770 0.593166120 0.348804290
0.632487910 0.501830240 0.442476100
0.629932060 0.719603290 0.310354740
0.679531240 0.788447240 0.429084950
0.395114110 0.460889240 0.403325330
0.358153770 0.456770750 0.588683210
0.436595160 0.552766090 0.294300100
0.578913290 0.376399460 0.434051100
0.591439520 0.385752800 0.627224200
0.592481450 0.260987270 0.306064980
0.216057410 0.496106050 0.405099170
0.236400990 0.574391480 0.369267250
0.269097470 0.540681500 0.174907660
0.274465800 0.370577190 0.364648850
0.311612150 0.374901810 0.272245680
0.253228530 0.376498770 0.253635600
0.123180450 0.459794110 0.197570330
0.134256590 0.436753130 0.310232970
0.171841270 0.413035270 0.224561420
0.186625470 0.582813190 0.128457020
0.116951730 0.579307440 0.320930920
0.371300680 0.553217240 0.283413030
0.373903920 0.589850580 0.439126900
0.482790940 0.460487230 0.390604440
0.445819880 0.407957500 0.261874470
0.352694210 0.361148350 0.478827270
0.425021140 0.386994100 0.541846820
0.326593460 0.473908230 0.582538880
0.373927840 0.486483310 0.633854830
0.462115120 0.578197160 0.314737310
0.407495870 0.590900720 0.303715150
0.650979450 0.651638150 0.539692490
0.693903410 0.648876310 0.469629090
0.593396200 0.623281560 0.301400670
0.582661720 0.608294330 0.590927980
0.563227990 0.528198740 0.561589870
0.539230360 0.594754870 0.507166180
0.583134210 0.825434980 0.434868560
0.585378670 0.783008990 0.536986150
0.553057260 0.751613130 0.448509510
0.632745980 0.755285210 0.267711810
0.680185500 0.813619630 0.482501600
0.634789870 0.415678040 0.317137350
0.664937020 0.395407870 0.468267600
0.516731970 0.291189060 0.377616030
0.549575810 0.366708180 0.265398420
0.518712400 0.417655100 0.557058450
0.536613890 0.298629840 0.550772170
0.595140750 0.434648540 0.643899870
0.619105470 0.358920160 0.642336160
0.616600740 0.271706170 0.260758240
0.601245480 0.221496850 0.344412950
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)
0.22592344 0.52461105 0.34559311
0.27977983 0.39377081 0.29892216
0.14969731 0.45349592 0.24737503
0.65729218 0.64725356 0.46706919
0.57169349 0.57976814 0.53489361
0.58554656 0.77488526 0.46453132
0.27851225 0.48690141 0.30382083
0.18024847 0.53380876 0.26550185
0.36399083 0.53264210 0.37873369
0.44163936 0.46631473 0.33444512
0.38365170 0.41503165 0.50260725
0.61193221 0.57877644 0.44150765
0.63876933 0.73196388 0.41960586
0.62774138 0.42296522 0.41553808
0.55853949 0.32427882 0.34586281
0.55473648 0.36822774 0.54029974
0.29316052 0.51674589 0.20528491
0.31067208 0.51406392 0.38528807
0.20548734 0.56120826 0.17295475
0.14498835 0.59392687 0.29486685
0.58229177 0.59316612 0.34880429
0.63248791 0.50183024 0.44247610
0.62993206 0.71960329 0.31035474
0.67953124 0.78844724 0.42908495
0.39511411 0.46088924 0.40332533
0.35815377 0.45677075 0.58868321
0.43659516 0.55276609 0.29430010
0.57891329 0.37639946 0.43405110
0.59143952 0.38575280 0.62722420
0.59248145 0.26098727 0.30606498
0.21605741 0.49610605 0.40509917
0.23640099 0.57439148 0.36926725
0.26909747 0.54068150 0.17490766
0.27446580 0.37057719 0.36464885
0.31161215 0.37490181 0.27224568
0.25322853 0.37649877 0.25363560
0.12318045 0.45979411 0.19757033
0.13425659 0.43675313 0.31023297
0.17184127 0.41303527 0.22456142
0.18662547 0.58281319 0.12845702
0.11695173 0.57930744 0.32093092
0.37130068 0.55321724 0.28341303
0.37390392 0.58985058 0.43912690
0.48279094 0.46048723 0.39060444
0.44581988 0.40795750 0.26187447
0.35269421 0.36114835 0.47882727
0.42502114 0.38699410 0.54184682
0.32659346 0.47390823 0.58253888
0.37392784 0.48648331 0.63385483
0.46211512 0.57819716 0.31473731
0.40749587 0.59090072 0.30371515
0.65097945 0.65163815 0.53969249
0.69390341 0.64887631 0.46962909
0.59339620 0.62328156 0.30140067
0.58266172 0.60829433 0.59092798
0.56322799 0.52819874 0.56158987
0.53923036 0.59475487 0.50716618
0.58313421 0.82543498 0.43486856
0.58537867 0.78300899 0.53698615
0.55305726 0.75161313 0.44850951
0.63274598 0.75528521 0.26771181
0.68018550 0.81361963 0.48250160
0.63478987 0.41567804 0.31713735
0.66493702 0.39540787 0.46826760
0.51673197 0.29118906 0.37761603
0.54957581 0.36670818 0.26539842
0.51871240 0.41765510 0.55705845
0.53661389 0.29862984 0.55077217
0.59514075 0.43464854 0.64389987
0.61910547 0.35892016 0.64233616
0.61660074 0.27170617 0.26075824
0.60124548 0.22149685 0.34441295
position of ions in cartesian coordinates (Angst):
6.77770320 10.49222100 5.18389665
8.39339490 7.87541620 4.48383240
4.49091930 9.06991840 3.71062545
19.71876540 12.94507120 7.00603785
17.15080470 11.59536280 8.02340415
17.56639680 15.49770520 6.96796980
8.35536750 9.73802820 4.55731245
5.40745410 10.67617520 3.98252775
10.91972490 10.65284200 5.68100535
13.24918080 9.32629460 5.01667680
11.50955100 8.30063300 7.53910875
18.35796630 11.57552880 6.62261475
19.16307990 14.63927760 6.29408790
18.83224140 8.45930440 6.23307120
16.75618470 6.48557640 5.18794215
16.64209440 7.36455480 8.10449610
8.79481560 10.33491780 3.07927365
9.32016240 10.28127840 5.77932105
6.16462020 11.22416520 2.59432125
4.34965050 11.87853740 4.42300275
17.46875310 11.86332240 5.23206435
18.97463730 10.03660480 6.63714150
18.89796180 14.39206580 4.65532110
20.38593720 15.76894480 6.43627425
11.85342330 9.21778480 6.04987995
10.74461310 9.13541500 8.83024815
13.09785480 11.05532180 4.41450150
17.36739870 7.52798920 6.51076650
17.74318560 7.71505600 9.40836300
17.77444350 5.21974540 4.59097470
6.48172230 9.92212100 6.07648755
7.09202970 11.48782960 5.53900875
8.07292410 10.81363000 2.62361490
8.23397400 7.41154380 5.46973275
9.34836450 7.49803620 4.08368520
7.59685590 7.52997540 3.80453400
3.69541350 9.19588220 2.96355495
4.02769770 8.73506260 4.65349455
5.15523810 8.26070540 3.36842130
5.59876410 11.65626380 1.92685530
3.50855190 11.58614880 4.81396380
11.13902040 11.06434480 4.25119545
11.21711760 11.79701160 6.58690350
14.48372820 9.20974460 5.85906660
13.37459640 8.15915000 3.92811705
10.58082630 7.22296700 7.18240905
12.75063420 7.73988200 8.12770230
9.79780380 9.47816460 8.73808320
11.21783520 9.72966620 9.50782245
13.86345360 11.56394320 4.72105965
12.22487610 11.81801440 4.55572725
19.52938350 13.03276300 8.09538735
20.81710230 12.97752620 7.04443635
17.80188600 12.46563120 4.52101005
17.47985160 12.16588660 8.86391970
16.89683970 10.56397480 8.42384805
16.17691080 11.89509740 7.60749270
17.49402630 16.50869960 6.52302840
17.56136010 15.66017980 8.05479225
16.59171780 15.03226260 6.72764265
18.98237940 15.10570420 4.01567715
20.40556500 16.27239260 7.23752400
19.04369610 8.31356080 4.75706025
19.94811060 7.90815740 7.02401400
15.50195910 5.82378120 5.66424045
16.48727430 7.33416360 3.98097630
15.56137200 8.35310200 8.35587675
16.09841670 5.97259680 8.26158255
17.85422250 8.69297080 9.65849805
18.57316410 7.17840320 9.63504240
18.49802220 5.43412340 3.91137360
18.03736440 4.42993700 5.16619425
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 1424 (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) : 0.1445153E+04 (-0.4418167E+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 = 15138.47287339
-Hartree energ DENC = -20662.86623592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87280899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03984970
eigenvalues EBANDS = -1100.13619980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.15334915 eV
energy without entropy = 1445.19319885 energy(sigma->0) = 1445.16663238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1214455E+04 (-0.1138359E+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 = 15138.47287339
-Hartree energ DENC = -20662.86623592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87280899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01413770
eigenvalues EBANDS = -2314.64536908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.69816727 eV
energy without entropy = 230.68402957 energy(sigma->0) = 230.69345470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5916665E+03 (-0.5879090E+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 = 15138.47287339
-Hartree energ DENC = -20662.86623592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87280899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01335794
eigenvalues EBANDS = -2906.31113381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.96837722 eV
energy without entropy = -360.98173516 energy(sigma->0) = -360.97282986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6847181E+02 (-0.6817148E+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 = 15138.47287339
-Hartree energ DENC = -20662.86623592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87280899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01171225
eigenvalues EBANDS = -2974.78129323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.44018233 eV
energy without entropy = -429.45189458 energy(sigma->0) = -429.44408641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1563887E+01 (-0.1561167E+01)
number of electron 184.0000012 magnetization
augmentation part 8.2742081 magnetization
Broyden mixing:
rms(total) = 0.42340E+01 rms(broyden)= 0.42315E+01
rms(prec ) = 0.43946E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -20662.86623592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87280899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01171384
eigenvalues EBANDS = -2976.34518154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.00406905 eV
energy without entropy = -431.01578289 energy(sigma->0) = -431.00797367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4558318E+02 (-0.1502098E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3477959 magnetization
Broyden mixing:
rms(total) = 0.20701E+01 rms(broyden)= 0.20693E+01
rms(prec ) = 0.21077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21089.08124921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03924571
PAW double counting = 10020.91769209 -9875.33454027
entropy T*S EENTRO = 0.04441313
eigenvalues EBANDS = -2524.72103410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42089367 eV
energy without entropy = -385.46530680 energy(sigma->0) = -385.43569804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3328392E+01 (-0.1290960E+01)
number of electron 184.0000013 magnetization
augmentation part 6.0749783 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10346E+01
rms(prec ) = 0.10604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21224.25586941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.82105431
PAW double counting = 14732.39549072 -14587.44264557
entropy T*S EENTRO = 0.02877274
eigenvalues EBANDS = -2393.35388347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09250170 eV
energy without entropy = -382.12127443 energy(sigma->0) = -382.10209261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476944E+01 (-0.1899267E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1570815 magnetization
Broyden mixing:
rms(total) = 0.43496E+00 rms(broyden)= 0.43487E+00
rms(prec ) = 0.45385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.2256 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21299.68379542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.80487090
PAW double counting = 16883.84595851 -16739.10532288
entropy T*S EENTRO = 0.05395216
eigenvalues EBANDS = -2320.24579958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61555733 eV
energy without entropy = -380.66950949 energy(sigma->0) = -380.63354138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5143029E+00 (-0.1136898E+00)
number of electron 184.0000014 magnetization
augmentation part 6.1348801 magnetization
Broyden mixing:
rms(total) = 0.12439E+00 rms(broyden)= 0.12414E+00
rms(prec ) = 0.14545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.3187 1.0720 1.0720 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21379.77759236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.80151249
PAW double counting = 18459.17197730 -18314.70594261
entropy T*S EENTRO = 0.03820831
eigenvalues EBANDS = -2243.34399651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.10125438 eV
energy without entropy = -380.13946270 energy(sigma->0) = -380.11399049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9481763E-01 (-0.1995043E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1245090 magnetization
Broyden mixing:
rms(total) = 0.94274E-01 rms(broyden)= 0.94143E-01
rms(prec ) = 0.11124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.3047 1.1281 0.9593 0.7416 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21400.83167610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43612983
PAW double counting = 18586.21354704 -18441.73784981
entropy T*S EENTRO = 0.05165503
eigenvalues EBANDS = -2222.85282171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.00643675 eV
energy without entropy = -380.05809177 energy(sigma->0) = -380.02365509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1836669E-01 (-0.7076544E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1190663 magnetization
Broyden mixing:
rms(total) = 0.80495E-01 rms(broyden)= 0.80267E-01
rms(prec ) = 0.95464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.1383 1.7686 1.0575 1.0575 0.5611 0.5611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21410.51730295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60821273
PAW double counting = 18581.45102388 -18436.94248529
entropy T*S EENTRO = 0.05473438
eigenvalues EBANDS = -2213.35683181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.98807006 eV
energy without entropy = -380.04280444 energy(sigma->0) = -380.00631485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2599057E-01 (-0.6801096E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1190933 magnetization
Broyden mixing:
rms(total) = 0.63270E-01 rms(broyden)= 0.63016E-01
rms(prec ) = 0.78655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.4511 2.4511 1.1166 1.1166 0.9407 0.4827 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21426.71762037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86364687
PAW double counting = 18549.49479642 -18404.92395012
entropy T*S EENTRO = 0.05030795
eigenvalues EBANDS = -2197.44383921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96207949 eV
energy without entropy = -380.01238744 energy(sigma->0) = -379.97884881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5506821E-02 (-0.2175182E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1193011 magnetization
Broyden mixing:
rms(total) = 0.54008E-01 rms(broyden)= 0.53740E-01
rms(prec ) = 0.62761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.5340 2.5340 1.0970 1.0970 0.8815 0.6546 0.4853 0.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21449.19883327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21942215
PAW double counting = 18536.82624841 -18392.19655454
entropy T*S EENTRO = 0.04437427
eigenvalues EBANDS = -2175.36580868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95657267 eV
energy without entropy = -380.00094694 energy(sigma->0) = -379.97136409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4281116E-02 (-0.2453672E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1174575 magnetization
Broyden mixing:
rms(total) = 0.54083E-01 rms(broyden)= 0.54045E-01
rms(prec ) = 0.62444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
2.6603 2.6603 1.0939 1.0939 1.0169 0.6415 0.6415 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21456.58690904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33392713
PAW double counting = 18532.19427724 -18387.55989059
entropy T*S EENTRO = 0.05177673
eigenvalues EBANDS = -2168.10005200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95229155 eV
energy without entropy = -380.00406828 energy(sigma->0) = -379.96955046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3513665E-02 (-0.6292584E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1151278 magnetization
Broyden mixing:
rms(total) = 0.56227E-01 rms(broyden)= 0.56211E-01
rms(prec ) = 0.64642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.9000 2.5921 1.1294 1.1294 1.0208 0.8392 0.8392 0.4961 0.4961 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21464.21892980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43505324
PAW double counting = 18518.56418427 -18373.91930297
entropy T*S EENTRO = 0.05651370
eigenvalues EBANDS = -2160.58087530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94877789 eV
energy without entropy = -380.00529158 energy(sigma->0) = -379.96761579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1290029E-02 (-0.1635824E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1156688 magnetization
Broyden mixing:
rms(total) = 0.48111E-01 rms(broyden)= 0.47811E-01
rms(prec ) = 0.53859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.9992 2.5905 1.1863 1.1863 1.0387 0.8851 0.8851 0.4642 0.4642 0.5495
0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21471.27459471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49909206
PAW double counting = 18502.64118548 -18357.98770512
entropy T*S EENTRO = 0.05071423
eigenvalues EBANDS = -2153.59333885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95006792 eV
energy without entropy = -380.00078215 energy(sigma->0) = -379.96697266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9323569E-02 (-0.9910171E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1150263 magnetization
Broyden mixing:
rms(total) = 0.64171E-01 rms(broyden)= 0.64024E-01
rms(prec ) = 0.71112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
3.2930 2.5382 1.1753 1.1753 1.0687 0.7676 0.7676 0.6612 0.6612 0.4818
0.4818 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21476.88471703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53791549
PAW double counting = 18492.39745435 -18347.74053081
entropy T*S EENTRO = 0.04945355
eigenvalues EBANDS = -2148.03354602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95939149 eV
energy without entropy = -380.00884504 energy(sigma->0) = -379.97587600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1266961E-02 (-0.2121758E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1146667 magnetization
Broyden mixing:
rms(total) = 0.18690E-01 rms(broyden)= 0.18481E-01
rms(prec ) = 0.21521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
3.4574 2.5234 1.2912 1.2912 1.0220 0.9643 0.9643 0.6600 0.6600 0.5584
0.5584 0.4547 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21480.60078161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57270266
PAW double counting = 18488.86385995 -18344.20432812
entropy T*S EENTRO = 0.05101845
eigenvalues EBANDS = -2144.35517484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95812452 eV
energy without entropy = -380.00914298 energy(sigma->0) = -379.97513067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8379043E-02 (-0.3014927E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1142779 magnetization
Broyden mixing:
rms(total) = 0.38878E-01 rms(broyden)= 0.38853E-01
rms(prec ) = 0.42987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
4.3564 2.3870 2.3870 1.1378 1.0650 1.0650 0.9324 0.9324 0.5936 0.5936
0.4828 0.4828 0.5576 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21484.31393253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59707420
PAW double counting = 18488.24340749 -18343.58379869
entropy T*S EENTRO = 0.04993326
eigenvalues EBANDS = -2140.67376628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96650357 eV
energy without entropy = -380.01643683 energy(sigma->0) = -379.98314799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6618269E-02 (-0.6113059E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1133890 magnetization
Broyden mixing:
rms(total) = 0.98784E-02 rms(broyden)= 0.96100E-02
rms(prec ) = 0.11362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
5.3434 2.6161 2.4402 1.2224 0.9766 0.9766 1.0207 1.0207 0.8240 0.5788
0.5788 0.5611 0.5611 0.4787 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21491.09651444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64230816
PAW double counting = 18486.63509232 -18341.97586799
entropy T*S EENTRO = 0.05128010
eigenvalues EBANDS = -2133.94399897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.97312184 eV
energy without entropy = -380.02440194 energy(sigma->0) = -379.99021520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5969842E-02 (-0.1509567E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1136472 magnetization
Broyden mixing:
rms(total) = 0.90106E-02 rms(broyden)= 0.89754E-02
rms(prec ) = 0.10273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
5.4848 2.6560 2.4476 1.0908 1.0908 1.1716 1.0106 1.0106 0.7806 0.7806
0.6203 0.6203 0.4836 0.4836 0.5250 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21493.60800951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64687590
PAW double counting = 18483.95795797 -18339.29761571
entropy T*S EENTRO = 0.04976024
eigenvalues EBANDS = -2131.44263956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.97909168 eV
energy without entropy = -380.02885191 energy(sigma->0) = -379.99567842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4612702E-02 (-0.3568591E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1137178 magnetization
Broyden mixing:
rms(total) = 0.86166E-02 rms(broyden)= 0.86117E-02
rms(prec ) = 0.96810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
5.9426 2.9764 2.4757 1.3528 1.3528 1.2185 0.9788 0.9788 1.0308 1.0308
0.6918 0.6129 0.6129 0.4884 0.4884 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21494.36770728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64189827
PAW double counting = 18486.08928704 -18341.42897166
entropy T*S EENTRO = 0.04978087
eigenvalues EBANDS = -2130.68257062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.98370438 eV
energy without entropy = -380.03348525 energy(sigma->0) = -380.00029800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.5873164E-02 (-0.4881688E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1137808 magnetization
Broyden mixing:
rms(total) = 0.54910E-02 rms(broyden)= 0.54279E-02
rms(prec ) = 0.62154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
6.7812 3.1947 2.3871 2.1809 1.1467 1.1467 1.0893 1.0893 0.8506 0.8506
0.8574 0.8574 0.6092 0.6092 0.4874 0.4874 0.5337 0.5337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21495.57448452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63583260
PAW double counting = 18491.72458795 -18347.06420489
entropy T*S EENTRO = 0.05076978
eigenvalues EBANDS = -2129.47665743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.98957754 eV
energy without entropy = -380.04034732 energy(sigma->0) = -380.00650080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2068767E-02 (-0.1773568E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1137469 magnetization
Broyden mixing:
rms(total) = 0.50822E-02 rms(broyden)= 0.50794E-02
rms(prec ) = 0.56242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
7.1673 3.2775 2.3663 2.3663 1.1213 1.1213 1.1118 1.1118 0.9265 0.9265
0.8226 0.7844 0.7844 0.6101 0.6101 0.4870 0.4870 0.5373 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21495.98192222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63250245
PAW double counting = 18491.66348460 -18347.00209282
entropy T*S EENTRO = 0.05054673
eigenvalues EBANDS = -2129.06874404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99164631 eV
energy without entropy = -380.04219304 energy(sigma->0) = -380.00849522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1027550E-02 (-0.6008266E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1137712 magnetization
Broyden mixing:
rms(total) = 0.22349E-02 rms(broyden)= 0.22261E-02
rms(prec ) = 0.25207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
7.5794 3.6310 2.3942 2.3942 0.9867 0.9867 1.1198 1.1198 1.0919 1.0919
1.0814 0.8265 0.8265 0.7275 0.6006 0.6006 0.4869 0.4869 0.5328 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.13575839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63071263
PAW double counting = 18491.17539478 -18346.51361050
entropy T*S EENTRO = 0.05027699
eigenvalues EBANDS = -2128.91426834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99267386 eV
energy without entropy = -380.04295085 energy(sigma->0) = -380.00943286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1091431E-02 (-0.3994153E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1136874 magnetization
Broyden mixing:
rms(total) = 0.21560E-02 rms(broyden)= 0.21531E-02
rms(prec ) = 0.23934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.7641 4.0221 2.4755 2.4755 1.3880 1.3880 1.0264 1.0264 1.0850 1.0850
1.0540 0.8969 0.8969 0.7249 0.7249 0.6054 0.6054 0.4870 0.4870 0.5348
0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.26789319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62928362
PAW double counting = 18491.72218515 -18347.06070535
entropy T*S EENTRO = 0.05021067
eigenvalues EBANDS = -2128.78142519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99376529 eV
energy without entropy = -380.04397596 energy(sigma->0) = -380.01050218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1059674E-02 (-0.4843954E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1137140 magnetization
Broyden mixing:
rms(total) = 0.78725E-03 rms(broyden)= 0.78133E-03
rms(prec ) = 0.90448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
8.2135 4.8282 2.5542 2.5542 1.6130 1.6130 0.9887 0.9887 1.0584 1.0359
1.0359 0.9000 0.9000 0.8206 0.8206 0.7420 0.6048 0.6048 0.4870 0.4870
0.5346 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.33457020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62747699
PAW double counting = 18491.63483314 -18346.97333472
entropy T*S EENTRO = 0.05010339
eigenvalues EBANDS = -2128.71391255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99482497 eV
energy without entropy = -380.04492835 energy(sigma->0) = -380.01152609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4210542E-03 (-0.1581263E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1136774 magnetization
Broyden mixing:
rms(total) = 0.67138E-03 rms(broyden)= 0.66812E-03
rms(prec ) = 0.74407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
8.3174 4.7819 2.5607 2.5607 1.8376 1.8376 1.0149 1.0149 1.1202 1.1202
0.9077 0.9077 0.9721 0.8693 0.8693 0.7930 0.7930 0.6051 0.6051 0.4870
0.4870 0.5347 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.39012379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62683713
PAW double counting = 18491.75497707 -18347.09359998
entropy T*S EENTRO = 0.05004100
eigenvalues EBANDS = -2128.65795644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99524602 eV
energy without entropy = -380.04528702 energy(sigma->0) = -380.01192635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1738547E-03 (-0.4758090E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1136791 magnetization
Broyden mixing:
rms(total) = 0.38362E-03 rms(broyden)= 0.38280E-03
rms(prec ) = 0.43653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
8.5214 5.4410 2.7557 2.7557 2.3294 1.4650 1.4650 1.0171 1.0171 1.1314
1.1314 0.9255 0.9255 0.9153 0.9153 0.8960 0.8351 0.7663 0.6050 0.6050
0.4870 0.4870 0.5347 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.42314303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62696502
PAW double counting = 18491.38101232 -18346.71964387
entropy T*S EENTRO = 0.05004833
eigenvalues EBANDS = -2128.62523763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99541987 eV
energy without entropy = -380.04546820 energy(sigma->0) = -380.01210265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1459014E-03 (-0.7914339E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1136677 magnetization
Broyden mixing:
rms(total) = 0.42333E-03 rms(broyden)= 0.42207E-03
rms(prec ) = 0.46193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
8.6787 5.5990 3.1123 2.4343 2.4343 1.7365 1.7365 1.0136 1.0136 1.1364
1.0879 1.0879 0.9172 0.9172 0.9157 0.9157 0.8298 0.8298 0.7740 0.6049
0.6049 0.4870 0.4870 0.5347 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.43695882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62698903
PAW double counting = 18491.42902475 -18346.76774497
entropy T*S EENTRO = 0.05006175
eigenvalues EBANDS = -2128.61151650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99556578 eV
energy without entropy = -380.04562753 energy(sigma->0) = -380.01225303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3372308E-04 (-0.1909300E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1136673 magnetization
Broyden mixing:
rms(total) = 0.33886E-03 rms(broyden)= 0.33860E-03
rms(prec ) = 0.36726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
8.7439 5.7288 3.0976 2.3848 2.1555 2.1555 1.6500 1.0314 1.0314 1.1181
1.1181 0.9197 0.9197 1.0524 0.9462 0.9462 0.8413 0.8413 0.7879 0.6049
0.6049 0.4870 0.4870 0.5347 0.5347 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.44114416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62706471
PAW double counting = 18491.58165420 -18346.92035533
entropy T*S EENTRO = 0.05003645
eigenvalues EBANDS = -2128.60743435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99559950 eV
energy without entropy = -380.04563594 energy(sigma->0) = -380.01227831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1493968E-04 (-0.1023560E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1136736 magnetization
Broyden mixing:
rms(total) = 0.31500E-03 rms(broyden)= 0.31480E-03
rms(prec ) = 0.33927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
8.7604 5.8752 3.3373 2.4478 2.2163 1.6561 1.6561 1.3984 1.3984 1.0182
1.0182 0.9050 0.9050 1.0771 1.0442 1.0442 0.8849 0.8849 0.8332 0.8332
0.7734 0.6050 0.6050 0.4870 0.4870 0.5347 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.44040956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62691901
PAW double counting = 18491.57616403 -18346.91484788
entropy T*S EENTRO = 0.05005710
eigenvalues EBANDS = -2128.60807613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99561444 eV
energy without entropy = -380.04567154 energy(sigma->0) = -380.01230014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1130325E-04 (-0.4560451E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1136734 magnetization
Broyden mixing:
rms(total) = 0.11720E-03 rms(broyden)= 0.11645E-03
rms(prec ) = 0.13079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
8.8077 6.1254 3.4593 2.2531 2.2531 2.4832 2.3120 1.4768 1.4768 1.0225
1.0225 1.1665 0.9123 0.9123 1.0612 1.0612 0.9132 0.9132 0.6049 0.6049
0.4870 0.4870 0.5347 0.5347 0.8318 0.8318 0.7645 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.44124210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62691577
PAW double counting = 18491.41200720 -18346.75068718
entropy T*S EENTRO = 0.05004833
eigenvalues EBANDS = -2128.60724675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99562574 eV
energy without entropy = -380.04567407 energy(sigma->0) = -380.01230852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2126755E-04 (-0.1150046E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1136721 magnetization
Broyden mixing:
rms(total) = 0.25852E-03 rms(broyden)= 0.25785E-03
rms(prec ) = 0.27727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
8.8456 6.4636 3.8780 2.6292 2.4270 1.8390 1.8390 1.5723 1.3813 1.3813
1.0197 1.0197 0.9096 0.9096 1.0889 1.0285 1.0285 0.8706 0.8706 0.6049
0.6049 0.4870 0.4870 0.5347 0.5347 0.8640 0.8640 0.7689 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.44508061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62689664
PAW double counting = 18491.29580267 -18346.63449200
entropy T*S EENTRO = 0.05004019
eigenvalues EBANDS = -2128.60339288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99564701 eV
energy without entropy = -380.04568720 energy(sigma->0) = -380.01232707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8467781E-05 (-0.3937914E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1136721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15138.47287339
-Hartree energ DENC = -21496.44804124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62691581
PAW double counting = 18491.38210133 -18346.72080479
entropy T*S EENTRO = 0.05005583
eigenvalues EBANDS = -2128.60046139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99565548 eV
energy without entropy = -380.04571130 energy(sigma->0) = -380.01234075
--------------------------------------------------------------------------------------------------------
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 -57.3471 2 -57.4531 3 -57.9105 4 -57.8938 5 -57.5750
6 -57.8227 7 -92.9580 8 -93.3339 9 -93.0721 10 -93.4159
11 -92.9444 12 -93.5324 13 -93.6610 14 -93.1026 15 -92.9132
16 -92.8636 17 -79.4410 18 -79.5882 19 -80.4003 20 -80.1733
21 -79.8364 22 -79.8444 23 -80.2613 24 -80.2257 25 -72.1186
26 -72.3404 27 -72.2207 28 -71.9835 29 -72.2009 30 -72.2737
31 -41.6290 32 -41.4864 33 -43.5063 34 -41.2174 35 -41.1925
36 -41.2927 37 -41.7329 38 -41.7586 39 -41.6937 40 -44.6588
41 -44.5877 42 -40.0494 43 -40.0347 44 -39.9676 45 -39.7025
46 -39.8784 47 -40.0172 48 -43.0524 49 -43.0247 50 -43.3011
51 -42.4427 52 -41.7714 53 -41.8228 54 -43.7886 55 -41.7837
56 -41.1613 57 -41.3573 58 -41.5052 59 -41.5530 60 -41.4170
61 -44.7379 62 -44.9775 63 -39.8002 64 -39.7143 65 -39.9458
66 -39.7450 67 -39.8136 68 -39.8635 69 -42.9502 70 -42.9584
71 -42.9973 72 -43.0578
E-fermi : -5.1718 XC(G=0): -1.0259 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9553 2.00000
2 -24.9327 2.00000
3 -24.4591 2.00000
4 -24.4054 2.00000
5 -24.2177 2.00000
6 -24.1072 2.00000
7 -23.7415 2.00000
8 -23.6059 2.00000
9 -20.6357 2.00000
10 -20.4573 2.00000
11 -20.3914 2.00000
12 -20.3055 2.00000
13 -19.5106 2.00000
14 -19.4594 2.00000
15 -17.1993 2.00000
16 -17.1442 2.00000
17 -16.6897 2.00000
18 -16.6720 2.00000
19 -16.3420 2.00000
20 -16.2740 2.00000
21 -13.6826 2.00000
22 -13.5395 2.00000
23 -13.4724 2.00000
24 -13.2712 2.00000
25 -13.0362 2.00000
26 -12.7294 2.00000
27 -12.5395 2.00000
28 -12.4947 2.00000
29 -12.4294 2.00000
30 -12.2983 2.00000
31 -11.9201 2.00000
32 -11.7038 2.00000
33 -11.4666 2.00000
34 -11.4502 2.00000
35 -11.3590 2.00000
36 -11.2964 2.00000
37 -10.5869 2.00000
38 -10.2479 2.00000
39 -10.2351 2.00000
40 -10.1562 2.00000
41 -9.9190 2.00000
42 -9.8925 2.00000
43 -9.7498 2.00000
44 -9.5962 2.00000
45 -9.5874 2.00000
46 -9.5633 2.00000
47 -9.4608 2.00000
48 -9.4048 2.00000
49 -9.2783 2.00000
50 -9.1991 2.00000
51 -9.1716 2.00000
52 -9.1095 2.00000
53 -9.0685 2.00000
54 -8.9825 2.00000
55 -8.9437 2.00000
56 -8.8939 2.00000
57 -8.7123 2.00000
58 -8.6760 2.00000
59 -8.6165 2.00000
60 -8.5674 2.00000
61 -8.4689 2.00000
62 -8.3853 2.00000
63 -8.2654 2.00000
64 -8.2401 2.00000
65 -8.1444 2.00000
66 -8.0234 2.00000
67 -8.0107 2.00000
68 -7.8391 2.00000
69 -7.7630 2.00000
70 -7.7404 2.00000
71 -7.6086 2.00000
72 -7.5773 2.00000
73 -7.4105 2.00000
74 -7.3670 2.00000
75 -7.3439 2.00000
76 -7.2081 2.00000
77 -7.1099 2.00000
78 -7.0249 2.00000
79 -6.9768 2.00000
80 -6.7451 2.00000
81 -6.7046 2.00000
82 -6.5703 2.00000
83 -6.4840 2.00000
84 -6.2649 2.00000
85 -6.1211 2.00000
86 -5.9755 2.00000
87 -5.8930 2.00000
88 -5.7566 2.00028
89 -5.4489 2.06458
90 -5.3611 2.03731
91 -5.3432 2.00657
92 -5.3040 1.89125
93 -0.8492 -0.00000
94 -0.7522 -0.00000
95 -0.6806 -0.00000
96 -0.4317 -0.00000
97 -0.2988 -0.00000
98 -0.1504 -0.00000
99 -0.0975 -0.00000
100 -0.0313 -0.00000
101 0.0607 -0.00000
102 0.1302 -0.00000
103 0.1921 0.00000
104 0.2779 0.00000
105 0.3347 0.00000
106 0.4065 0.00000
107 0.4301 0.00000
108 0.4634 0.00000
109 0.4823 0.00000
110 0.5580 0.00000
111 0.5883 0.00000
112 0.6582 0.00000
113 0.6818 0.00000
114 0.6989 0.00000
115 0.7254 0.00000
116 0.7454 0.00000
117 0.7979 0.00000
118 0.7984 0.00000
119 0.8130 0.00000
120 0.8587 0.00000
121 0.8827 0.00000
122 0.9001 0.00000
123 0.9450 0.00000
124 0.9617 0.00000
125 0.9890 0.00000
126 1.0560 0.00000
127 1.0740 0.00000
128 1.0950 0.00000
129 1.1317 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
10.167 13.520 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.520 17.976 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.303 0.002 -0.003 8.418 -0.003 0.006
0.003 0.004 0.002 -4.301 0.001 -0.003 8.415 -0.001
-0.000 -0.001 -0.003 0.001 -4.296 0.006 -0.001 8.405
-0.003 -0.004 8.418 -0.003 0.006 -18.604 0.005 -0.011
-0.010 -0.013 -0.003 8.415 -0.001 0.005 -18.597 0.003
0.001 0.002 0.006 -0.001 8.405 -0.011 0.003 -18.579
total augmentation occupancy for first ion, spin component: 1
7.479 -3.203 0.080 0.175 0.008 0.012 0.028 0.002
-3.203 1.400 -0.059 -0.141 0.004 -0.006 -0.016 -0.001
0.080 -0.059 1.597 -0.007 -0.009 0.139 -0.004 0.006
0.175 -0.141 -0.007 1.606 0.021 -0.004 0.135 0.001
0.008 0.004 -0.009 0.021 1.655 0.006 0.000 0.128
0.012 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000
0.002 -0.001 0.006 0.001 0.128 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 4406.76738 4584.23842 6147.45467 495.14823 -586.25752 1136.93430
Hartree 6385.59761 6736.68591 8374.15886 465.31015 -491.40080 1076.95363
E(xc) -722.57884 -723.30960 -723.13027 0.15934 -0.46581 -0.04429
Local -12769.68234-13315.83207-16494.57163 -960.30040 1052.58511 -2204.03015
n-local -65.97552 -62.21651 -64.71747 -2.32370 1.42896 1.18224
augment 10.79828 10.66596 9.43225 -0.01715 1.47122 -0.69344
Kinetic 2740.43009 2736.83104 2723.64222 4.74129 24.30298 -11.62449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8805857 -20.1741002 -14.9686248 2.7177661 1.6641312 -1.3222021
in kB -0.3347813 -3.5913873 -2.6647101 0.4838159 0.2962481 -0.2353780
external PRESSURE = -2.1969596 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
-----------------------------------------------------------------------------------------------
0.122E+03 -.316E+02 -.105E+03 -.122E+03 0.306E+02 0.102E+03 -.624E+00 0.979E+00 0.305E+01 0.285E-03 -.441E-04 0.183E-03
0.675E+02 0.191E+03 0.273E+02 -.670E+02 -.188E+03 -.268E+02 -.517E+00 -.296E+01 -.448E+00 0.319E-03 0.130E-03 0.167E-03
0.164E+03 0.114E+03 0.289E+02 -.162E+03 -.112E+03 -.287E+02 -.191E+01 -.257E+01 -.169E+00 0.916E-04 -.177E-04 0.184E-04
-.177E+03 -.126E+02 -.533E+02 0.175E+03 0.108E+02 0.494E+02 0.157E+00 0.244E+01 0.428E+01 -.871E-04 0.509E-04 -.422E-04
0.324E+02 -.539E+02 -.145E+03 -.307E+02 0.533E+02 0.142E+03 -.290E+01 -.961E+00 0.205E+01 -.322E-03 0.258E-03 -.360E-04
0.559E+02 -.134E+03 -.572E+02 -.533E+02 0.132E+03 0.558E+02 -.248E+01 0.223E+01 0.133E+01 -.135E-03 -.134E-03 0.361E-04
0.943E+02 0.681E+02 0.143E+02 -.971E+02 -.690E+02 -.138E+02 0.258E+01 0.873E+00 -.283E+00 0.517E-03 0.740E-04 0.176E-03
0.133E+03 0.214E+02 -.125E+02 -.132E+03 -.243E+02 0.153E+02 -.699E+00 0.281E+01 -.281E+01 0.212E-03 -.509E-04 0.430E-04
-.135E+02 -.148E+03 -.229E+02 0.122E+02 0.149E+03 0.200E+02 0.587E+00 -.206E+01 0.279E+01 0.512E-03 -.256E-03 -.123E-03
-.827E+02 0.896E+02 0.950E+02 0.842E+02 -.911E+02 -.907E+02 -.150E+01 0.181E+01 -.491E+01 -.641E-03 0.661E-03 0.128E-03
0.430E+01 0.155E+03 -.886E+02 -.511E+01 -.158E+03 0.913E+02 0.935E+00 0.374E+01 -.298E+01 -.158E-03 0.388E-03 -.317E-03
-.966E+02 -.542E+02 -.388E+02 0.936E+02 0.542E+02 0.422E+02 0.397E+01 -.125E+00 -.373E+01 -.114E-03 0.384E-04 -.118E-03
-.521E+02 -.708E+02 -.501E+02 0.510E+02 0.714E+02 0.519E+02 0.456E+00 -.446E+00 -.187E+01 -.991E-04 -.704E-04 0.203E-04
-.182E+03 0.111E+03 0.618E+02 0.186E+03 -.114E+03 -.634E+02 -.381E+01 0.212E+01 0.130E+01 0.283E-03 0.511E-03 -.298E-03
0.422E+02 0.967E+02 0.838E+02 -.443E+02 -.976E+02 -.868E+02 0.237E+01 0.128E+01 0.289E+01 -.571E-03 0.253E-03 -.186E-03
0.621E+02 0.117E+03 -.958E+02 -.635E+02 -.117E+03 0.978E+02 0.191E+01 -.331E+00 -.158E+01 -.765E-03 -.610E-05 -.260E-03
-.613E+02 -.454E+02 0.277E+03 0.967E+02 0.382E+02 -.288E+03 -.354E+02 0.718E+01 0.111E+02 0.680E-03 0.207E-05 0.174E-03
0.118E+03 -.907E+02 -.173E+03 -.131E+03 0.945E+02 0.196E+03 0.134E+02 -.389E+01 -.225E+02 0.995E-03 -.107E-03 0.132E-03
0.794E+02 -.125E+03 0.246E+03 -.451E+02 0.118E+03 -.243E+03 -.345E+02 0.674E+01 -.284E+01 0.290E-03 -.851E-04 -.154E-03
0.252E+03 -.232E+03 -.546E+02 -.237E+03 0.266E+03 0.474E+02 -.153E+02 -.345E+02 0.719E+01 0.666E-04 -.720E-04 0.175E-03
0.659E+02 -.259E+02 0.206E+03 -.956E+02 0.843E+01 -.204E+03 0.303E+02 0.178E+02 -.209E+01 -.425E-03 0.115E-03 -.308E-03
-.277E+03 0.501E+02 -.198E+02 0.292E+03 -.481E+02 0.287E+02 -.154E+02 -.135E+01 -.918E+01 0.180E-03 0.558E-03 -.331E-03
-.781E+02 -.885E+02 0.255E+03 0.705E+02 0.544E+02 -.257E+03 0.780E+01 0.335E+02 0.265E+01 -.166E-03 -.729E-04 -.230E-03
-.278E+03 -.215E+03 0.801E+01 0.300E+03 0.213E+03 -.409E+02 -.216E+02 0.742E+00 0.318E+02 -.114E-03 -.193E-03 0.100E-03
-.127E+02 0.104E+03 -.251E+02 0.106E+02 -.109E+03 0.256E+02 0.198E+01 0.528E+01 -.567E-01 0.382E-04 0.549E-03 -.235E-03
0.814E+02 0.333E+02 -.209E+03 -.793E+02 -.476E+02 0.212E+03 -.203E+01 0.147E+02 -.196E+01 0.351E-04 -.264E-04 -.416E-03
-.447E+02 -.111E+03 0.160E+03 0.374E+02 0.105E+03 -.177E+03 0.530E+01 0.720E+01 0.170E+02 -.317E-03 -.191E-03 0.320E-03
-.410E+02 0.109E+03 0.139E+02 0.397E+02 -.108E+03 -.147E+02 0.103E+01 -.112E+01 0.635E+00 -.369E-03 0.311E-03 -.449E-03
-.804E+02 0.955E+02 -.205E+03 0.682E+02 -.102E+03 0.209E+03 0.118E+02 0.634E+01 -.396E+01 0.102E-03 0.254E-03 -.255E-04
-.754E+02 0.181E+03 0.102E+03 0.616E+02 -.181E+03 -.107E+03 0.136E+02 0.401E+00 0.542E+01 -.107E-04 0.577E-04 -.464E-04
0.473E+02 0.283E+02 -.738E+02 -.489E+02 -.310E+02 0.782E+02 0.139E+01 0.271E+01 -.435E+01 0.579E-04 -.199E-05 0.547E-04
0.120E+02 -.761E+02 -.423E+02 -.105E+02 0.809E+02 0.441E+02 -.153E+01 -.478E+01 -.178E+01 0.717E-04 -.286E-04 0.427E-04
0.458E+02 -.526E+02 0.796E+02 -.517E+02 0.566E+02 -.835E+02 0.584E+01 -.397E+01 0.393E+01 0.121E-03 -.373E-04 0.195E-04
0.295E+02 0.652E+02 -.497E+02 -.302E+02 -.674E+02 0.545E+02 0.736E+00 0.231E+01 -.481E+01 0.773E-04 0.342E-04 0.330E-04
-.327E+02 0.618E+02 0.340E+02 0.373E+02 -.636E+02 -.359E+02 -.465E+01 0.188E+01 0.195E+01 0.558E-04 0.548E-04 0.568E-04
0.519E+02 0.601E+02 0.420E+02 -.556E+02 -.619E+02 -.452E+02 0.380E+01 0.171E+01 0.329E+01 0.652E-04 0.142E-04 0.231E-04
0.741E+02 0.144E+02 0.475E+02 -.781E+02 -.139E+02 -.512E+02 0.391E+01 -.581E+00 0.368E+01 -.212E-05 0.255E-07 -.310E-04
0.593E+02 0.404E+02 -.478E+02 -.615E+02 -.421E+02 0.523E+02 0.224E+01 0.169E+01 -.453E+01 0.716E-05 -.672E-05 0.531E-04
0.587E+01 0.686E+02 0.277E+02 -.267E+01 -.725E+02 -.294E+02 -.320E+01 0.399E+01 0.168E+01 0.463E-04 -.233E-04 -.162E-04
0.670E+02 -.578E+02 0.946E+02 -.713E+02 0.614E+02 -.100E+03 0.454E+01 -.367E+01 0.566E+01 0.411E-04 -.135E-04 -.396E-04
0.115E+03 0.419E+01 -.453E+02 -.122E+03 -.629E+01 0.486E+02 0.715E+01 0.222E+01 -.332E+01 -.489E-04 -.279E-04 0.632E-04
0.653E+01 -.340E+02 0.481E+02 -.796E+01 0.342E+02 -.509E+02 -.440E+00 -.625E+00 0.308E+01 0.153E-03 -.574E-04 0.122E-03
0.182E+01 -.621E+02 -.353E+02 -.128E+01 0.645E+02 0.373E+02 -.627E+00 -.237E+01 -.189E+01 0.690E-04 -.138E-03 -.995E-04
-.220E+02 0.100E+02 -.771E+01 0.246E+02 -.101E+02 0.924E+01 -.250E+01 0.264E+00 -.177E+01 -.265E-03 0.132E-03 -.790E-04
-.499E+01 0.404E+02 0.433E+02 0.491E+01 -.410E+02 -.443E+02 -.251E+00 0.191E+01 0.172E+01 -.108E-03 0.165E-03 0.889E-04
0.287E+02 0.623E+02 -.987E+01 -.310E+02 -.650E+02 0.894E+01 0.204E+01 0.238E+01 0.758E+00 0.443E-04 0.119E-03 -.120E-04
-.184E+02 0.384E+02 -.336E+02 0.212E+02 -.396E+02 0.347E+02 -.259E+01 0.122E+01 -.132E+01 -.148E-03 0.965E-04 -.900E-04
0.857E+02 -.210E+02 -.332E+02 -.929E+02 0.234E+02 0.325E+02 0.690E+01 -.245E+01 0.607E+00 0.125E-03 -.437E-04 -.271E-04
-.204E+02 -.429E+02 -.800E+02 0.240E+02 0.469E+02 0.847E+02 -.328E+01 -.413E+01 -.487E+01 -.746E-04 -.594E-04 -.123E-03
-.577E+02 -.629E+02 -.231E+01 0.670E+02 0.687E+02 0.558E+01 -.654E+01 -.455E+01 -.256E+01 -.243E-03 -.141E-03 -.492E-04
0.280E+02 -.789E+02 0.155E+02 -.279E+02 0.792E+02 -.160E+02 0.313E+01 -.319E+01 -.339E+00 0.816E-04 -.218E-03 0.483E-04
-.291E+02 -.147E+02 -.796E+02 0.281E+02 0.152E+02 0.847E+02 0.753E+00 -.349E+00 -.507E+01 -.280E-04 0.255E-04 0.427E-04
-.973E+02 -.381E+00 -.134E+02 0.103E+03 -.584E-01 0.129E+02 -.538E+01 -.262E+00 -.368E+00 0.269E-04 0.582E-05 -.806E-05
-.232E+02 -.478E+02 0.975E+02 0.257E+02 0.522E+02 -.102E+03 -.243E+01 -.475E+01 0.569E+01 -.505E-04 0.793E-05 -.581E-04
-.137E+02 -.398E+02 -.792E+02 0.156E+02 0.436E+02 0.846E+02 -.183E+01 -.306E+01 -.467E+01 -.635E-04 0.467E-04 0.266E-05
0.169E+02 0.294E+02 -.518E+02 -.175E+02 -.331E+02 0.531E+02 0.122E+01 0.438E+01 -.173E+01 -.958E-04 0.123E-03 -.181E-04
0.604E+02 -.303E+02 -.876E+01 -.652E+02 0.322E+02 0.698E+01 0.479E+01 -.132E+01 0.210E+01 -.102E-03 0.291E-04 -.210E-04
0.158E+02 -.804E+02 0.145E+02 -.160E+02 0.851E+02 -.167E+02 0.441E+00 -.482E+01 0.208E+01 -.315E-04 -.337E-04 -.150E-05
0.812E+01 -.371E+02 -.714E+02 -.809E+01 0.378E+02 0.768E+02 0.114E+00 -.821E+00 -.532E+01 -.269E-04 -.257E-04 0.470E-04
0.626E+02 -.128E+02 0.221E+01 -.670E+02 0.104E+02 -.339E+01 0.473E+01 0.216E+01 0.114E+01 -.661E-04 -.498E-04 -.818E-05
-.194E+02 -.840E+02 0.945E+02 0.202E+02 0.905E+02 -.100E+03 -.725E+00 -.618E+01 0.586E+01 -.220E-04 0.154E-04 -.810E-04
-.364E+02 -.786E+02 -.855E+02 0.369E+02 0.843E+02 0.941E+02 -.401E+00 -.492E+01 -.754E+01 -.116E-04 -.186E-04 0.531E-04
-.427E+02 0.144E+02 0.545E+02 0.432E+02 -.147E+02 -.575E+02 -.438E+00 0.252E+00 0.299E+01 0.468E-04 0.941E-04 -.818E-04
-.710E+02 0.329E+02 -.174E+02 0.736E+02 -.344E+02 0.191E+02 -.241E+01 0.112E+01 -.173E+01 0.111E-03 0.428E-04 -.457E-04
0.340E+02 0.457E+02 0.103E+01 -.365E+02 -.470E+02 0.632E-02 0.259E+01 0.140E+01 -.889E+00 -.188E-03 0.128E-04 0.146E-05
0.426E+01 0.587E+00 0.530E+02 -.480E+01 0.108E+01 -.553E+02 0.572E+00 -.171E+01 0.246E+01 -.113E-03 0.117E-03 -.662E-04
0.311E+02 -.359E+01 -.300E+02 -.335E+02 0.571E+01 0.305E+02 0.228E+01 -.203E+01 -.568E+00 -.248E-03 0.106E-03 -.449E-04
0.156E+02 0.586E+02 -.243E+02 -.166E+02 -.612E+02 0.245E+02 0.114E+01 0.279E+01 -.370E+00 -.163E-03 -.882E-04 -.236E-04
-.244E+02 -.547E+02 -.578E+02 0.252E+02 0.617E+02 0.598E+02 -.718E+00 -.694E+01 -.184E+01 0.138E-04 0.343E-03 0.871E-04
-.791E+02 0.561E+02 -.464E+02 0.850E+02 -.600E+02 0.481E+02 -.590E+01 0.388E+01 -.171E+01 0.261E-03 -.142E-03 0.751E-04
-.699E+02 0.121E+02 0.668E+02 0.750E+02 -.106E+02 -.717E+02 -.508E+01 -.150E+01 0.493E+01 0.108E-03 0.537E-04 -.117E-03
-.340E+02 0.862E+02 -.298E+02 0.359E+02 -.921E+02 0.340E+02 -.183E+01 0.576E+01 -.411E+01 0.192E-04 -.116E-03 0.701E-04
-----------------------------------------------------------------------------------------------
0.329E+02 -.429E+02 -.183E+02 0.213E-13 0.711E-13 0.284E-12 -.329E+02 0.429E+02 0.183E+02 -.186E-03 0.325E-02 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77770 10.49222 5.18390 -0.289574 -0.037875 -0.118965
8.39339 7.87542 4.48383 -0.075665 -0.098018 -0.038144
4.49092 9.06992 3.71063 -0.079402 0.004695 -0.008672
19.71877 12.94507 7.00604 -1.565374 0.628447 0.339520
17.15080 11.59536 8.02340 -1.157369 -1.638107 -0.319553
17.56640 15.49771 6.96797 0.097215 -0.121966 -0.073100
8.35537 9.73803 4.55731 -0.222765 -0.093601 0.151272
5.40745 10.67618 3.98253 -0.012238 -0.089349 0.073836
10.91972 10.65284 5.68101 -0.731300 -0.225781 -0.014506
13.24918 9.32629 5.01668 -0.034367 0.400847 -0.549575
11.50955 8.30063 7.53911 0.130492 0.295473 -0.286682
18.35797 11.57553 6.62261 0.902554 -0.061975 -0.298908
19.16308 14.63928 6.29409 -0.664671 0.181068 -0.081801
18.83224 8.45930 6.23307 0.016694 -0.646451 -0.273860
16.75618 6.48558 5.18794 0.220470 0.387141 -0.108107
16.64209 7.36455 8.10450 0.545123 -0.012900 0.474763
8.79482 10.33492 3.07927 0.008478 -0.024989 0.060739
9.32016 10.28128 5.77932 0.484139 -0.110583 0.414344
6.16462 11.22417 2.59432 -0.219849 0.175181 -0.312482
4.34965 11.87854 4.42300 -0.411096 0.026702 0.015588
17.46875 11.86332 5.23206 0.567693 0.318614 -0.059343
18.97464 10.03660 6.63714 -0.264798 0.654935 -0.242212
18.89796 14.39207 4.65532 0.236126 -0.540001 0.396384
20.38594 15.76894 6.43627 -0.019418 -0.843710 -1.100994
11.85342 9.21778 6.04988 -0.154786 -0.068486 0.394590
10.74461 9.13541 8.83025 0.022431 0.356266 0.155211
13.09785 11.05532 4.41450 -2.004172 0.561452 -0.070277
17.36740 7.52799 6.51077 -0.238894 -0.154607 -0.176809
17.74319 7.71506 9.40836 -0.398584 -0.045848 -0.309554
17.77444 5.21975 4.59097 -0.161609 0.282708 0.032560
6.48172 9.92212 6.07649 -0.132121 -0.028670 0.036279
7.09203 11.48783 5.53901 -0.066971 0.017578 -0.027773
8.07292 10.81363 2.62361 -0.056556 0.039442 -0.010031
8.23397 7.41154 5.46973 -0.008402 0.039042 -0.032858
9.34836 7.49804 4.08369 -0.030172 0.087238 0.019895
7.59686 7.52998 3.80453 0.032128 -0.075451 0.017839
3.69541 9.19588 2.96355 -0.086946 -0.074292 -0.051278
4.02770 8.73506 4.65349 -0.025851 -0.011486 -0.040769
5.15524 8.26071 3.36842 -0.001404 0.079188 -0.003904
5.59876 11.65626 1.92686 0.170321 -0.104414 0.158109
3.50855 11.58615 4.81396 0.084901 0.117838 -0.056883
11.13902 11.06434 4.25120 -1.872478 -0.401626 0.287851
11.21712 11.79701 6.58690 -0.090841 0.003272 0.118485
14.48373 9.20974 5.85907 0.057598 0.153480 -0.238746
13.37460 8.15915 3.92812 -0.326493 1.267935 0.764399
10.58083 7.22297 7.18241 -0.263243 -0.339582 -0.169638
12.75063 7.73988 8.12770 0.247703 0.027220 -0.180820
9.79780 9.47816 8.73808 -0.377441 -0.046986 -0.173190
11.21784 9.72967 9.50782 0.293246 -0.121595 -0.140877
13.86345 11.56394 4.72106 2.800865 1.196629 0.714109
12.22488 11.81801 4.55573 3.236556 -2.892162 -0.872328
19.52938 13.03276 8.09539 -0.228903 0.147538 0.080694
20.81710 12.97753 7.04444 0.058839 -0.700975 -0.878782
17.80189 12.46563 4.52101 -0.012906 -0.352813 0.707649
17.47985 12.16589 8.86392 -0.016769 0.810249 0.731226
16.89684 10.56397 8.42385 0.567121 0.714819 -0.433164
16.17691 11.89510 7.60749 0.002940 0.569479 0.314305
17.49403 16.50870 6.52303 0.247990 -0.103822 -0.061505
17.56136 15.66018 8.05479 0.138589 -0.087068 0.145736
16.59172 15.03226 6.72764 0.357100 -0.281921 -0.043121
18.98238 15.10570 4.01568 0.056490 0.368144 -0.076187
20.40557 16.27239 7.23752 0.055658 0.733457 1.038056
19.04370 8.31356 4.75706 0.083467 0.001421 0.031102
19.94811 7.90816 7.02401 0.206012 -0.350327 0.038624
15.50196 5.82378 5.66424 0.096241 0.139560 0.143023
16.48727 7.33416 3.98098 0.033701 -0.048394 0.168110
15.56137 8.35310 8.35588 -0.134403 0.083847 -0.147174
16.09842 5.97260 8.26158 0.117183 0.147762 -0.101366
17.85422 8.69297 9.65850 0.080377 0.029453 0.127999
18.57316 7.17840 9.63504 0.064671 -0.059306 -0.083834
18.49802 5.43412 3.91137 0.058589 0.024518 -0.018588
18.03736 4.42994 5.16619 0.058131 -0.177500 0.134068
-----------------------------------------------------------------------------------
total drift: 0.006842 -0.017634 0.015473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.9956554768 eV
energy without entropy= -380.0457113023 energy(sigma->0) = -380.01234075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.513 0.014 2.201
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.668 1.447 0.013 2.129
5 0.674 1.513 0.017 2.204
6 0.670 1.481 0.017 2.168
7 0.674 0.977 0.340 1.991
8 0.676 0.976 0.327 1.979
9 0.683 0.970 0.286 1.939
10 0.674 0.913 0.205 1.792
11 0.678 0.979 0.233 1.891
12 0.661 0.922 0.313 1.896
13 0.667 0.920 0.298 1.884
14 0.673 0.961 0.276 1.910
15 0.676 0.962 0.224 1.863
16 0.678 0.971 0.231 1.880
17 1.244 2.950 0.010 4.204
18 1.246 2.964 0.007 4.216
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.200
21 1.242 2.935 0.009 4.186
22 1.238 2.971 0.005 4.214
23 1.239 2.957 0.010 4.206
24 1.245 2.956 0.011 4.212
25 0.973 2.185 0.006 3.165
26 0.963 2.241 0.014 3.218
27 0.982 2.158 0.014 3.154
28 0.974 2.173 0.006 3.152
29 0.960 2.235 0.014 3.209
30 0.963 2.237 0.014 3.214
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.160
42 0.155 0.001 0.000 0.155
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.139 0.000 0.000 0.140
46 0.155 0.001 0.000 0.156
47 0.152 0.001 0.000 0.152
48 0.163 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.178 0.005 0.000 0.183
51 0.127 0.003 0.000 0.130
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.005 0.000 0.151
55 0.168 0.002 0.000 0.171
56 0.155 0.002 0.000 0.157
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.163 0.002 0.000 0.165
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.162 0.007 0.000 0.169
63 0.152 0.001 0.000 0.153
64 0.155 0.001 0.000 0.155
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.48 2.98 91.56
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 710.909
User time (sec): 636.255
System time (sec): 74.654
Elapsed time (sec): 712.717
Maximum memory used (kb): 1305532.
Average memory used (kb): N/A
Minor page faults: 403895
Major page faults: 0
Voluntary context switches: 13421