iterations/neb0_image03_iter64_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 11:24:39
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.365 0.572- 67 1.50 68 1.50 29 1.72 28 1.76
17 0.274 0.521 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.64
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.470- 62 0.96 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.460 0.558- 48 1.01 49 1.02 11 1.73
27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.657- 70 1.01 69 1.02 16 1.72
30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.399- 10 1.50
45 0.443 0.455 0.250- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.01
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.308- 27 1.02
51 0.465 0.579 0.409- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.514- 24 0.96
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.364 0.298- 15 1.49
67 0.535 0.414 0.580- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.434 0.674- 29 1.02
70 0.635 0.356 0.672- 29 1.01
71 0.637 0.268 0.294- 30 1.01
72 0.622 0.218 0.378- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.208270880 0.528118260 0.313683030
0.259506640 0.397234710 0.266451890
0.129539260 0.457248700 0.215268870
0.653735990 0.638651810 0.498336370
0.557659600 0.579812550 0.504760040
0.602611190 0.775114200 0.497467080
0.261787830 0.490312720 0.271931190
0.161449940 0.536613100 0.233140840
0.353236700 0.540808400 0.348912470
0.441459240 0.475058100 0.346316880
0.367592550 0.423069360 0.472947600
0.614046430 0.574494630 0.452634890
0.650694380 0.725163250 0.453170440
0.643505030 0.421594260 0.447816100
0.578083890 0.320287220 0.376745270
0.573000440 0.365277710 0.571514000
0.273892680 0.521013610 0.172436960
0.302005410 0.511883270 0.342187010
0.185675010 0.562900280 0.138818440
0.126301200 0.597552990 0.261918700
0.608649180 0.583048260 0.343224190
0.634167300 0.499887080 0.475204120
0.647286450 0.713239300 0.342771390
0.697858730 0.767433400 0.469525380
0.387783720 0.477511430 0.390265910
0.338137340 0.460479800 0.558309860
0.461761880 0.555831640 0.349040400
0.597905360 0.369472490 0.465111950
0.608619170 0.384713150 0.657491370
0.612345290 0.257152050 0.337557630
0.196567470 0.500066530 0.372543830
0.216161440 0.579047960 0.337275190
0.248975330 0.543716770 0.143346030
0.254042370 0.373982770 0.331986800
0.291104100 0.377869360 0.239555460
0.232691150 0.380816170 0.221302000
0.103147720 0.463987890 0.165046900
0.113696880 0.440008490 0.277412240
0.151492100 0.416823550 0.191865790
0.166941300 0.586056520 0.096117480
0.097775970 0.584553320 0.286687880
0.370038460 0.561533130 0.259753480
0.351851180 0.599067020 0.410831610
0.466455040 0.423944060 0.399441660
0.443251940 0.455403060 0.250442860
0.336266190 0.373867180 0.432517280
0.407129470 0.388813490 0.511924330
0.306654470 0.476818590 0.546566320
0.353841540 0.491826870 0.601817360
0.487176190 0.568785260 0.307570640
0.465404160 0.578912970 0.409092190
0.649306590 0.639934670 0.571345490
0.688028000 0.620745750 0.485909070
0.622278760 0.623966930 0.319227520
0.558121360 0.572158460 0.577361680
0.536971210 0.540377680 0.474790950
0.541925140 0.628279800 0.490852010
0.601596330 0.825615430 0.468363820
0.604849610 0.780729930 0.570378310
0.570469880 0.750902470 0.482969740
0.654104450 0.751042640 0.304256770
0.697916620 0.801962150 0.514415880
0.654630390 0.416260230 0.350757120
0.682601460 0.400935190 0.502525330
0.536318860 0.289066850 0.410458540
0.569894420 0.363672860 0.297524280
0.535126080 0.413593960 0.579505030
0.556417140 0.295273310 0.583887900
0.614183250 0.433617870 0.673674750
0.635313860 0.355624310 0.672036290
0.636771120 0.268237580 0.293580510
0.621620290 0.218425850 0.377929450
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)
0.20827088 0.52811826 0.31368303
0.25950664 0.39723471 0.26645189
0.12953926 0.45724870 0.21526887
0.65373599 0.63865181 0.49833637
0.55765960 0.57981255 0.50476004
0.60261119 0.77511420 0.49746708
0.26178783 0.49031272 0.27193119
0.16144994 0.53661310 0.23314084
0.35323670 0.54080840 0.34891247
0.44145924 0.47505810 0.34631688
0.36759255 0.42306936 0.47294760
0.61404643 0.57449463 0.45263489
0.65069438 0.72516325 0.45317044
0.64350503 0.42159426 0.44781610
0.57808389 0.32028722 0.37674527
0.57300044 0.36527771 0.57151400
0.27389268 0.52101361 0.17243696
0.30200541 0.51188327 0.34218701
0.18567501 0.56290028 0.13881844
0.12630120 0.59755299 0.26191870
0.60864918 0.58304826 0.34322419
0.63416730 0.49988708 0.47520412
0.64728645 0.71323930 0.34277139
0.69785873 0.76743340 0.46952538
0.38778372 0.47751143 0.39026591
0.33813734 0.46047980 0.55830986
0.46176188 0.55583164 0.34904040
0.59790536 0.36947249 0.46511195
0.60861917 0.38471315 0.65749137
0.61234529 0.25715205 0.33755763
0.19656747 0.50006653 0.37254383
0.21616144 0.57904796 0.33727519
0.24897533 0.54371677 0.14334603
0.25404237 0.37398277 0.33198680
0.29110410 0.37786936 0.23955546
0.23269115 0.38081617 0.22130200
0.10314772 0.46398789 0.16504690
0.11369688 0.44000849 0.27741224
0.15149210 0.41682355 0.19186579
0.16694130 0.58605652 0.09611748
0.09777597 0.58455332 0.28668788
0.37003846 0.56153313 0.25975348
0.35185118 0.59906702 0.41083161
0.46645504 0.42394406 0.39944166
0.44325194 0.45540306 0.25044286
0.33626619 0.37386718 0.43251728
0.40712947 0.38881349 0.51192433
0.30665447 0.47681859 0.54656632
0.35384154 0.49182687 0.60181736
0.48717619 0.56878526 0.30757064
0.46540416 0.57891297 0.40909219
0.64930659 0.63993467 0.57134549
0.68802800 0.62074575 0.48590907
0.62227876 0.62396693 0.31922752
0.55812136 0.57215846 0.57736168
0.53697121 0.54037768 0.47479095
0.54192514 0.62827980 0.49085201
0.60159633 0.82561543 0.46836382
0.60484961 0.78072993 0.57037831
0.57046988 0.75090247 0.48296974
0.65410445 0.75104264 0.30425677
0.69791662 0.80196215 0.51441588
0.65463039 0.41626023 0.35075712
0.68260146 0.40093519 0.50252533
0.53631886 0.28906685 0.41045854
0.56989442 0.36367286 0.29752428
0.53512608 0.41359396 0.57950503
0.55641714 0.29527331 0.58388790
0.61418325 0.43361787 0.67367475
0.63531386 0.35562431 0.67203629
0.63677112 0.26823758 0.29358051
0.62162029 0.21842585 0.37792945
position of ions in cartesian coordinates (Angst):
6.24812640 10.56236520 4.70524545
7.78519920 7.94469420 3.99677835
3.88617780 9.14497400 3.22903305
19.61207970 12.77303620 7.47504555
16.72978800 11.59625100 7.57140060
18.07833570 15.50228400 7.46200620
7.85363490 9.80625440 4.07896785
4.84349820 10.73226200 3.49711260
10.59710100 10.81616800 5.23368705
13.24377720 9.50116200 5.19475320
11.02777650 8.46138720 7.09421400
18.42139290 11.48989260 6.78952335
19.52083140 14.50326500 6.79755660
19.30515090 8.43188520 6.71724150
17.34251670 6.40574440 5.65117905
17.19001320 7.30555420 8.57271000
8.21678040 10.42027220 2.58655440
9.06016230 10.23766540 5.13280515
5.57025030 11.25800560 2.08227660
3.78903600 11.95105980 3.92878050
18.25947540 11.66096520 5.14836285
19.02501900 9.99774160 7.12806180
19.41859350 14.26478600 5.14157085
20.93576190 15.34866800 7.04288070
11.63351160 9.55022860 5.85398865
10.14412020 9.20959600 8.37464790
13.85285640 11.11663280 5.23560600
17.93716080 7.38944980 6.97667925
18.25857510 7.69426300 9.86237055
18.37035870 5.14304100 5.06336445
5.89702410 10.00133060 5.58815745
6.48484320 11.58095920 5.05912785
7.46925990 10.87433540 2.15019045
7.62127110 7.47965540 4.97980200
8.73312300 7.55738720 3.59333190
6.98073450 7.61632340 3.31953000
3.09443160 9.27975780 2.47570350
3.41090640 8.80016980 4.16118360
4.54476300 8.33647100 2.87798685
5.00823900 11.72113040 1.44176220
2.93327910 11.69106640 4.30031820
11.10115380 11.23066260 3.89630220
10.55553540 11.98134040 6.16247415
13.99365120 8.47888120 5.99162490
13.29755820 9.10806120 3.75664290
10.08798570 7.47734360 6.48775920
12.21388410 7.77626980 7.67886495
9.19963410 9.53637180 8.19849480
10.61524620 9.83653740 9.02726040
14.61528570 11.37570520 4.61355960
13.96212480 11.57825940 6.13638285
19.47919770 12.79869340 8.57018235
20.64084000 12.41491500 7.28863605
18.66836280 12.47933860 4.78841280
16.74364080 11.44316920 8.66042520
16.10913630 10.80755360 7.12186425
16.25775420 12.56559600 7.36278015
18.04788990 16.51230860 7.02545730
18.14548830 15.61459860 8.55567465
17.11409640 15.01804940 7.24454610
19.62313350 15.02085280 4.56385155
20.93749860 16.03924300 7.71623820
19.63891170 8.32520460 5.26135680
20.47804380 8.01870380 7.53787995
16.08956580 5.78133700 6.15687810
17.09683260 7.27345720 4.46286420
16.05378240 8.27187920 8.69257545
16.69251420 5.90546620 8.75831850
18.42549750 8.67235740 10.10512125
19.05941580 7.11248620 10.08054435
19.10313360 5.36475160 4.40370765
18.64860870 4.36851700 5.66894175
--------------------------------------------------------------------------------------------------------
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 2382
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448475E+04 (-0.4419706E+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 = 14163.83955128
-Hartree energ DENC = -19681.90500176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80721271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00514721
eigenvalues EBANDS = -1103.11143068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.47513651 eV
energy without entropy = 1448.48028372 energy(sigma->0) = 1448.47685225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224345E+04 (-0.1148295E+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 = 14163.83955128
-Hartree energ DENC = -19681.90500176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80721271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04961631
eigenvalues EBANDS = -2327.51114925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.13018145 eV
energy without entropy = 224.08056515 energy(sigma->0) = 224.11364268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868177E+03 (-0.5835692E+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 = 14163.83955128
-Hartree energ DENC = -19681.90500176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80721271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03282625
eigenvalues EBANDS = -2914.31201551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.68747487 eV
energy without entropy = -362.72030111 energy(sigma->0) = -362.69841695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7075367E+02 (-0.7052386E+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 = 14163.83955128
-Hartree energ DENC = -19681.90500176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80721271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03858158
eigenvalues EBANDS = -2985.07143613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44114015 eV
energy without entropy = -433.47972173 energy(sigma->0) = -433.45400067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1595661E+01 (-0.1593052E+01)
number of electron 183.9999907 magnetization
augmentation part 8.2864736 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -19681.90500176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80721271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03886167
eigenvalues EBANDS = -2986.66737727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03680119 eV
energy without entropy = -435.07566286 energy(sigma->0) = -435.04975508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596879E+02 (-0.1481897E+02)
number of electron 183.9999926 magnetization
augmentation part 6.3903170 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20110.66727439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12234798
PAW double counting = 10123.31129065 -9977.82041135
entropy T*S EENTRO = 0.05367641
eigenvalues EBANDS = -2532.14889894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06801277 eV
energy without entropy = -389.12168918 energy(sigma->0) = -389.08590491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463112E+01 (-0.1365964E+01)
number of electron 183.9999927 magnetization
augmentation part 6.0997720 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.2849 1.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20253.50155466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32211845
PAW double counting = 15014.48773510 -14869.71623774
entropy T*S EENTRO = 0.03529265
eigenvalues EBANDS = -2393.31351135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60490067 eV
energy without entropy = -385.64019332 energy(sigma->0) = -385.61666489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1462525E+01 (-0.2531013E+00)
number of electron 183.9999928 magnetization
augmentation part 6.1954972 magnetization
Broyden mixing:
rms(total) = 0.44066E+00 rms(broyden)= 0.44058E+00
rms(prec ) = 0.46033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.2411 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20326.71332961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30775317
PAW double counting = 17223.39109291 -17078.82983819
entropy T*S EENTRO = 0.04129377
eigenvalues EBANDS = -2322.42060451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14237560 eV
energy without entropy = -384.18366936 energy(sigma->0) = -384.15614018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5354976E+00 (-0.1841202E+00)
number of electron 183.9999927 magnetization
augmentation part 6.1693480 magnetization
Broyden mixing:
rms(total) = 0.14163E+00 rms(broyden)= 0.14149E+00
rms(prec ) = 0.15973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.2848 1.0988 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20407.47628312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40664984
PAW double counting = 18883.99642228 -18739.73635808
entropy T*S EENTRO = 0.02200609
eigenvalues EBANDS = -2244.90057194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60687804 eV
energy without entropy = -383.62888413 energy(sigma->0) = -383.61421341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9621100E-01 (-0.1825998E-01)
number of electron 183.9999927 magnetization
augmentation part 6.1597789 magnetization
Broyden mixing:
rms(total) = 0.10457E+00 rms(broyden)= 0.10451E+00
rms(prec ) = 0.12166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.2586 1.2158 0.9182 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20425.68527530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92461028
PAW double counting = 18983.36257417 -18839.07949583
entropy T*S EENTRO = 0.04737938
eigenvalues EBANDS = -2227.16171661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51066704 eV
energy without entropy = -383.55804642 energy(sigma->0) = -383.52646017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2328589E-01 (-0.3195481E-01)
number of electron 183.9999927 magnetization
augmentation part 6.1598728 magnetization
Broyden mixing:
rms(total) = 0.83238E-01 rms(broyden)= 0.83051E-01
rms(prec ) = 0.97878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.2829 1.2907 0.9098 0.9098 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20439.47361893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16950536
PAW double counting = 18986.75848098 -18842.42618458
entropy T*S EENTRO = 0.05006967
eigenvalues EBANDS = -2213.64689053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48738115 eV
energy without entropy = -383.53745082 energy(sigma->0) = -383.50407104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2718193E-01 (-0.3072310E-02)
number of electron 183.9999927 magnetization
augmentation part 6.1558764 magnetization
Broyden mixing:
rms(total) = 0.56239E-01 rms(broyden)= 0.56230E-01
rms(prec ) = 0.70904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.1560 1.6299 1.1148 1.1148 0.9003 0.7349 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20448.31345865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37194141
PAW double counting = 19008.32943001 -18863.98166285
entropy T*S EENTRO = 0.05026328
eigenvalues EBANDS = -2204.99796929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46019923 eV
energy without entropy = -383.51046250 energy(sigma->0) = -383.47695365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1015033E-01 (-0.3472800E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1521531 magnetization
Broyden mixing:
rms(total) = 0.64143E-01 rms(broyden)= 0.63953E-01
rms(prec ) = 0.76142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.2875 2.2875 1.0642 1.0642 0.8308 0.8308 0.6599 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20463.98788642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61527592
PAW double counting = 18981.19428017 -18836.80163982
entropy T*S EENTRO = 0.05188124
eigenvalues EBANDS = -2189.60321685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45004889 eV
energy without entropy = -383.50193013 energy(sigma->0) = -383.46734264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7852921E-02 (-0.8568629E-02)
number of electron 183.9999927 magnetization
augmentation part 6.1523192 magnetization
Broyden mixing:
rms(total) = 0.54395E-01 rms(broyden)= 0.54125E-01
rms(prec ) = 0.65069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.4356 2.4356 1.0324 1.0324 1.0351 1.0351 0.6746 0.6746 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20475.96192627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79851030
PAW double counting = 18966.50049999 -18822.07783912
entropy T*S EENTRO = 0.05381052
eigenvalues EBANDS = -2177.83650826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44219597 eV
energy without entropy = -383.49600649 energy(sigma->0) = -383.46013281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2838256E-02 (-0.1322507E-02)
number of electron 183.9999927 magnetization
augmentation part 6.1494250 magnetization
Broyden mixing:
rms(total) = 0.39699E-01 rms(broyden)= 0.39583E-01
rms(prec ) = 0.47179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.6705 2.6705 1.0922 1.0922 0.9081 0.7502 0.7502 0.6472 0.6472 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20485.27124485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94051950
PAW double counting = 18959.16771403 -18814.73209546
entropy T*S EENTRO = 0.04925616
eigenvalues EBANDS = -2168.67476397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43935772 eV
energy without entropy = -383.48861388 energy(sigma->0) = -383.45577644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7333624E-03 (-0.5097026E-03)
number of electron 183.9999927 magnetization
augmentation part 6.1498795 magnetization
Broyden mixing:
rms(total) = 0.25179E-01 rms(broyden)= 0.25039E-01
rms(prec ) = 0.31232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.9500 2.6528 1.0539 1.0539 1.0352 1.0352 0.7824 0.6460 0.6460 0.4538
0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20493.53262293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04160973
PAW double counting = 18943.92097032 -18799.46971783
entropy T*S EENTRO = 0.05106295
eigenvalues EBANDS = -2160.53265018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44009108 eV
energy without entropy = -383.49115403 energy(sigma->0) = -383.45711206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6154872E-02 (-0.1386186E-02)
number of electron 183.9999927 magnetization
augmentation part 6.1478975 magnetization
Broyden mixing:
rms(total) = 0.32108E-01 rms(broyden)= 0.31997E-01
rms(prec ) = 0.37200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
3.3693 2.4885 1.1704 1.1704 1.0975 0.9344 0.9344 0.7971 0.5962 0.5962
0.4709 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20499.99283610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10446332
PAW double counting = 18929.40134853 -18784.94259465
entropy T*S EENTRO = 0.05049355
eigenvalues EBANDS = -2154.14837747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44624595 eV
energy without entropy = -383.49673950 energy(sigma->0) = -383.46307713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6033926E-02 (-0.4501394E-03)
number of electron 183.9999927 magnetization
augmentation part 6.1480964 magnetization
Broyden mixing:
rms(total) = 0.16223E-01 rms(broyden)= 0.16203E-01
rms(prec ) = 0.19835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
4.2714 2.4644 2.0295 1.1142 1.0531 1.0531 0.8700 0.8700 0.8094 0.5697
0.5697 0.4445 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20506.01738758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16124962
PAW double counting = 18926.69960060 -18782.23820763
entropy T*S EENTRO = 0.04951980
eigenvalues EBANDS = -2148.18831156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45227988 eV
energy without entropy = -383.50179968 energy(sigma->0) = -383.46878648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1166874E-01 (-0.2944844E-03)
number of electron 183.9999927 magnetization
augmentation part 6.1478742 magnetization
Broyden mixing:
rms(total) = 0.13245E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.15213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
5.1643 2.5458 2.3095 0.8827 0.8827 1.1002 1.1002 1.0457 1.0457 0.5909
0.5909 0.6445 0.4557 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20514.69897500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21165029
PAW double counting = 18916.16888406 -18771.70360019
entropy T*S EENTRO = 0.04981279
eigenvalues EBANDS = -2139.57297745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46394861 eV
energy without entropy = -383.51376141 energy(sigma->0) = -383.48055288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7010779E-02 (-0.2253665E-03)
number of electron 183.9999927 magnetization
augmentation part 6.1482638 magnetization
Broyden mixing:
rms(total) = 0.60214E-02 rms(broyden)= 0.59669E-02
rms(prec ) = 0.71782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
5.6851 2.4928 2.4928 1.1647 1.1329 1.1329 0.9280 0.9280 0.8188 0.8188
0.5880 0.5880 0.6407 0.4641 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20517.95320037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22035159
PAW double counting = 18913.41558585 -18768.94979893
entropy T*S EENTRO = 0.05023943
eigenvalues EBANDS = -2136.33539384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47095939 eV
energy without entropy = -383.52119882 energy(sigma->0) = -383.48770587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5513079E-02 (-0.5824407E-04)
number of electron 183.9999927 magnetization
augmentation part 6.1479396 magnetization
Broyden mixing:
rms(total) = 0.60673E-02 rms(broyden)= 0.60602E-02
rms(prec ) = 0.68459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
5.7779 2.6509 2.4923 1.2007 1.1712 1.1712 0.9255 0.9255 0.8252 0.8252
0.7632 0.7632 0.5948 0.5948 0.4566 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20519.12178730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21721030
PAW double counting = 18917.25862925 -18772.79322465
entropy T*S EENTRO = 0.05012746
eigenvalues EBANDS = -2135.16868441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47647247 eV
energy without entropy = -383.52659994 energy(sigma->0) = -383.49318163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3927119E-02 (-0.1615304E-04)
number of electron 183.9999927 magnetization
augmentation part 6.1480095 magnetization
Broyden mixing:
rms(total) = 0.77718E-02 rms(broyden)= 0.77659E-02
rms(prec ) = 0.86284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
6.5688 2.9935 2.3219 2.3219 1.1374 1.1374 1.0097 1.0097 0.9004 0.9004
1.0006 0.8507 0.5889 0.5889 0.6547 0.4591 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20519.67129074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21218170
PAW double counting = 18921.58624821 -18777.12123232
entropy T*S EENTRO = 0.05010838
eigenvalues EBANDS = -2134.61767169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48039959 eV
energy without entropy = -383.53050798 energy(sigma->0) = -383.49710239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6188923E-02 (-0.5107167E-04)
number of electron 183.9999927 magnetization
augmentation part 6.1479887 magnetization
Broyden mixing:
rms(total) = 0.33855E-02 rms(broyden)= 0.33747E-02
rms(prec ) = 0.37776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
7.3731 3.5803 2.3983 2.3983 1.1834 1.0556 1.0556 0.8871 0.8871 0.9551
0.9551 0.9689 0.5896 0.5896 0.7609 0.6246 0.4596 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20520.54413217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19967800
PAW double counting = 18924.83157485 -18780.36534974
entropy T*S EENTRO = 0.05001283
eigenvalues EBANDS = -2133.73962915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48658851 eV
energy without entropy = -383.53660134 energy(sigma->0) = -383.50325946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1543827E-02 (-0.1499120E-04)
number of electron 183.9999927 magnetization
augmentation part 6.1476958 magnetization
Broyden mixing:
rms(total) = 0.20981E-02 rms(broyden)= 0.20819E-02
rms(prec ) = 0.23570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
7.4049 3.5884 2.3523 2.3523 1.1665 1.1665 0.9766 0.9766 0.9098 0.9098
0.9334 0.9334 0.5897 0.5897 0.8375 0.7793 0.6442 0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20520.85089051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19987369
PAW double counting = 18926.78717532 -18782.32132217
entropy T*S EENTRO = 0.04992198
eigenvalues EBANDS = -2133.43414752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48813234 eV
energy without entropy = -383.53805433 energy(sigma->0) = -383.50477300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4210774E-03 (-0.2320116E-05)
number of electron 183.9999927 magnetization
augmentation part 6.1477982 magnetization
Broyden mixing:
rms(total) = 0.13165E-02 rms(broyden)= 0.13141E-02
rms(prec ) = 0.15236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
7.6479 3.9530 2.4375 2.4375 1.2757 1.2757 1.0787 1.0787 0.8897 0.8897
0.9479 0.9479 0.5895 0.5895 0.9836 0.8101 0.8101 0.6401 0.4595 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20520.87629511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19871573
PAW double counting = 18925.93972089 -18781.47381646
entropy T*S EENTRO = 0.04999164
eigenvalues EBANDS = -2133.40812698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48855342 eV
energy without entropy = -383.53854506 energy(sigma->0) = -383.50521730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9312011E-03 (-0.3539441E-05)
number of electron 183.9999927 magnetization
augmentation part 6.1477448 magnetization
Broyden mixing:
rms(total) = 0.12611E-02 rms(broyden)= 0.12586E-02
rms(prec ) = 0.14343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
7.8839 4.2479 2.3027 2.3027 1.7116 1.7116 1.1656 1.1656 0.9511 0.9511
0.8702 0.8702 0.5895 0.5895 0.9774 0.9774 0.8707 0.7708 0.6618 0.4594
0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20520.94763162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19748347
PAW double counting = 18926.18703573 -18781.72119644
entropy T*S EENTRO = 0.04997857
eigenvalues EBANDS = -2133.33641120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48948462 eV
energy without entropy = -383.53946319 energy(sigma->0) = -383.50614414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7869462E-03 (-0.3392683E-05)
number of electron 183.9999927 magnetization
augmentation part 6.1476933 magnetization
Broyden mixing:
rms(total) = 0.69641E-03 rms(broyden)= 0.69295E-03
rms(prec ) = 0.77266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
8.0981 4.9227 2.5684 2.5684 1.9585 1.3358 1.1651 1.1651 1.0174 1.0174
0.8737 0.8737 1.0184 1.0184 0.8567 0.8567 0.5895 0.5895 0.7166 0.6709
0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.00880954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19711717
PAW double counting = 18925.10280323 -18780.63711293
entropy T*S EENTRO = 0.04998867
eigenvalues EBANDS = -2133.27551503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49027157 eV
energy without entropy = -383.54026023 energy(sigma->0) = -383.50693446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2269636E-03 (-0.6819516E-06)
number of electron 183.9999927 magnetization
augmentation part 6.1476933 magnetization
Broyden mixing:
rms(total) = 0.41027E-03 rms(broyden)= 0.40960E-03
rms(prec ) = 0.46113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
8.2466 5.0572 2.6326 2.6326 1.4535 1.4535 1.5928 1.5928 0.5895 0.5895
0.9030 0.9030 0.9975 0.9975 0.8801 0.8801 0.8492 0.8492 0.8905 0.8905
0.6550 0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.02552533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19669515
PAW double counting = 18925.04185910 -18780.57609813
entropy T*S EENTRO = 0.04999178
eigenvalues EBANDS = -2133.25867797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49049853 eV
energy without entropy = -383.54049031 energy(sigma->0) = -383.50716246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1023638E-03 (-0.3885268E-06)
number of electron 183.9999927 magnetization
augmentation part 6.1477322 magnetization
Broyden mixing:
rms(total) = 0.30198E-03 rms(broyden)= 0.30135E-03
rms(prec ) = 0.35869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
8.4820 5.4939 2.9831 2.5471 1.9670 1.7243 1.7243 1.1950 1.1950 1.0929
1.0929 0.8895 0.8895 0.9170 0.9170 0.5895 0.5895 0.8865 0.8865 0.8697
0.7519 0.6609 0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.03611986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19623295
PAW double counting = 18924.86206553 -18780.39621422
entropy T*S EENTRO = 0.04998893
eigenvalues EBANDS = -2133.24781109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49060089 eV
energy without entropy = -383.54058982 energy(sigma->0) = -383.50726387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1152351E-03 (-0.3802552E-06)
number of electron 183.9999927 magnetization
augmentation part 6.1477276 magnetization
Broyden mixing:
rms(total) = 0.20007E-03 rms(broyden)= 0.19944E-03
rms(prec ) = 0.22086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
8.5885 5.7110 3.1058 2.3518 2.3518 1.5423 1.5423 1.3862 1.3862 1.0940
1.0348 1.0348 0.9001 0.9001 0.8994 0.8994 0.5895 0.5895 0.8707 0.8707
0.7948 0.7948 0.6603 0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.06282521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19655149
PAW double counting = 18924.77135797 -18780.30554426
entropy T*S EENTRO = 0.04998396
eigenvalues EBANDS = -2133.22149693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49071613 eV
energy without entropy = -383.54070008 energy(sigma->0) = -383.50737745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2515399E-04 (-0.1324470E-06)
number of electron 183.9999927 magnetization
augmentation part 6.1477305 magnetization
Broyden mixing:
rms(total) = 0.12968E-03 rms(broyden)= 0.12961E-03
rms(prec ) = 0.14818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
8.5722 5.8392 3.4265 2.4394 2.4394 1.8776 1.8776 1.3107 1.3107 1.1709
1.0803 1.0803 0.5895 0.5895 0.9330 0.9330 0.8835 0.8835 0.9410 0.9410
0.8854 0.7704 0.7704 0.6593 0.4594 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.06882518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19661064
PAW double counting = 18924.84073962 -18780.37495039
entropy T*S EENTRO = 0.04998632
eigenvalues EBANDS = -2133.21555915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49074128 eV
energy without entropy = -383.54072760 energy(sigma->0) = -383.50740339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3525846E-04 (-0.1620473E-06)
number of electron 183.9999927 magnetization
augmentation part 6.1477195 magnetization
Broyden mixing:
rms(total) = 0.15445E-03 rms(broyden)= 0.15425E-03
rms(prec ) = 0.16743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
8.6818 6.4753 3.9246 2.5219 2.5219 2.2848 1.5527 1.5527 1.1319 1.1319
0.9343 0.9343 0.8874 0.8874 0.5895 0.5895 0.2779 1.0810 1.0810 0.9570
0.9570 0.4594 0.9668 0.8458 0.8458 0.6611 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.07718322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19675484
PAW double counting = 18924.84993052 -18780.38414576
entropy T*S EENTRO = 0.04998869
eigenvalues EBANDS = -2133.20737849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49077654 eV
energy without entropy = -383.54076523 energy(sigma->0) = -383.50743944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1241280E-04 (-0.6002457E-07)
number of electron 183.9999927 magnetization
augmentation part 6.1477182 magnetization
Broyden mixing:
rms(total) = 0.77961E-04 rms(broyden)= 0.77797E-04
rms(prec ) = 0.84322E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
8.7380 6.5242 4.1568 2.4716 2.4716 2.2884 1.5948 1.5948 1.1761 1.1761
1.1337 1.1337 0.5895 0.5895 0.9628 0.9628 0.8940 0.8940 0.9175 0.9175
1.0500 0.2779 0.4594 0.8071 0.8071 0.6582 0.7268 0.7268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.08181749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19669879
PAW double counting = 18924.90263301 -18780.43685674
entropy T*S EENTRO = 0.04998934
eigenvalues EBANDS = -2133.20269274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49078895 eV
energy without entropy = -383.54077830 energy(sigma->0) = -383.50745207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3743184E-05 (-0.2444979E-07)
number of electron 183.9999927 magnetization
augmentation part 6.1477182 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.83955128
-Hartree energ DENC = -20521.08397197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19668925
PAW double counting = 18924.86000525 -18780.39421866
entropy T*S EENTRO = 0.04998904
eigenvalues EBANDS = -2133.20054248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49079270 eV
energy without entropy = -383.54078174 energy(sigma->0) = -383.50745571
--------------------------------------------------------------------------------------------------------
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 -57.5816 2 -57.4271 3 -57.9769 4 -57.6574 5 -57.5415
6 -58.0342 7 -93.0748 8 -93.5185 9 -93.0306 10 -92.7683
11 -92.7732 12 -93.1670 13 -93.5857 14 -93.1348 15 -92.8145
16 -92.8222 17 -79.3747 18 -79.7021 19 -80.4317 20 -80.2379
21 -79.5147 22 -79.8282 23 -80.4934 24 -80.3016 25 -71.9770
26 -72.2227 27 -72.2365 28 -71.9370 29 -72.1988 30 -72.3214
31 -41.7106 32 -41.6174 33 -43.4543 34 -41.2260 35 -41.1808
36 -41.2789 37 -41.7738 38 -41.8082 39 -41.7403 40 -44.7615
41 -44.6897 42 -39.7337 43 -39.7487 44 -39.6744 45 -39.7674
46 -39.7198 47 -39.8033 48 -42.9450 49 -42.9063 50 -42.8949
51 -42.9438 52 -41.7845 53 -41.6828 54 -43.5288 55 -41.3737
56 -41.3136 57 -41.4575 58 -41.8224 59 -41.8556 60 -41.7913
61 -44.7801 62 -44.7984 63 -39.8776 64 -39.8393 65 -39.8596
66 -39.7870 67 -39.7538 68 -39.7867 69 -42.9065 70 -42.9923
71 -43.0957 72 -43.0002
E-fermi : -5.1959 XC(G=0): -1.0350 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0540 2.00000
2 -25.0080 2.00000
3 -24.5263 2.00000
4 -24.4541 2.00000
5 -24.1597 2.00000
6 -24.0553 2.00000
7 -23.6538 2.00000
8 -23.5392 2.00000
9 -20.5305 2.00000
10 -20.5119 2.00000
11 -20.3427 2.00000
12 -20.3286 2.00000
13 -19.5358 2.00000
14 -19.5311 2.00000
15 -17.2983 2.00000
16 -17.2361 2.00000
17 -16.8098 2.00000
18 -16.7152 2.00000
19 -16.4000 2.00000
20 -16.2870 2.00000
21 -13.7215 2.00000
22 -13.5906 2.00000
23 -13.3819 2.00000
24 -13.2278 2.00000
25 -12.8087 2.00000
26 -12.7484 2.00000
27 -12.5515 2.00000
28 -12.5003 2.00000
29 -12.2694 2.00000
30 -12.1297 2.00000
31 -11.7149 2.00000
32 -11.6151 2.00000
33 -11.4499 2.00000
34 -11.3873 2.00000
35 -11.3283 2.00000
36 -11.2822 2.00000
37 -10.5603 2.00000
38 -10.5294 2.00000
39 -10.2600 2.00000
40 -10.1839 2.00000
41 -10.0052 2.00000
42 -9.9368 2.00000
43 -9.8472 2.00000
44 -9.7913 2.00000
45 -9.6437 2.00000
46 -9.6284 2.00000
47 -9.5656 2.00000
48 -9.4840 2.00000
49 -9.4436 2.00000
50 -9.3707 2.00000
51 -9.2758 2.00000
52 -9.1874 2.00000
53 -9.1460 2.00000
54 -9.0852 2.00000
55 -9.0669 2.00000
56 -8.9492 2.00000
57 -8.7957 2.00000
58 -8.7156 2.00000
59 -8.6347 2.00000
60 -8.6327 2.00000
61 -8.4861 2.00000
62 -8.4461 2.00000
63 -8.2344 2.00000
64 -8.1945 2.00000
65 -8.0984 2.00000
66 -8.0615 2.00000
67 -7.9272 2.00000
68 -7.9120 2.00000
69 -7.8495 2.00000
70 -7.8026 2.00000
71 -7.5362 2.00000
72 -7.4747 2.00000
73 -7.4480 2.00000
74 -7.3576 2.00000
75 -7.1911 2.00000
76 -7.1044 2.00000
77 -7.0779 2.00000
78 -7.0297 2.00000
79 -6.8808 2.00000
80 -6.8309 2.00000
81 -6.7727 2.00000
82 -6.7278 2.00000
83 -6.6845 2.00000
84 -6.5674 2.00000
85 -6.1003 2.00000
86 -6.0379 2.00000
87 -5.9523 2.00000
88 -5.8908 2.00001
89 -5.4130 2.06375
90 -5.3915 2.04530
91 -5.3597 1.98956
92 -5.3308 1.90138
93 -0.8350 -0.00000
94 -0.7640 -0.00000
95 -0.3795 -0.00000
96 -0.3264 -0.00000
97 -0.2008 -0.00000
98 -0.1143 -0.00000
99 -0.0491 -0.00000
100 -0.0320 -0.00000
101 0.1480 0.00000
102 0.2458 0.00000
103 0.2839 0.00000
104 0.3329 0.00000
105 0.3844 0.00000
106 0.4031 0.00000
107 0.5222 0.00000
108 0.5244 0.00000
109 0.5474 0.00000
110 0.6071 0.00000
111 0.6359 0.00000
112 0.6625 0.00000
113 0.6792 0.00000
114 0.6990 0.00000
115 0.7512 0.00000
116 0.7768 0.00000
117 0.8042 0.00000
118 0.8173 0.00000
119 0.8391 0.00000
120 0.8516 0.00000
121 0.9068 0.00000
122 0.9228 0.00000
123 0.9325 0.00000
124 1.0484 0.00000
125 1.0613 0.00000
126 1.0831 0.00000
127 1.0919 0.00000
128 1.1165 0.00000
129 1.1690 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.104 0.201 -0.039 0.015 0.031 -0.006
-3.082 1.335 -0.078 -0.158 0.037 -0.009 -0.017 0.004
0.104 -0.078 1.593 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.158 0.000 1.588 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.006 0.001 1.603 0.005 -0.002 0.125
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4986.25914 3843.22729 5334.34056 623.84051 -444.29600 1338.37933
Hartree 6976.46683 5966.53346 7578.08214 531.02922 -378.97652 1299.44700
E(xc) -723.84690 -724.06894 -723.92312 0.23740 -0.28568 -0.12700
Local -13953.56048-11797.43213-14881.64710 -1149.27575 803.08798 -2641.32324
n-local -65.54479 -62.67391 -64.78822 -0.01406 0.11283 -1.53445
augment 10.96683 10.14358 10.11466 -0.28746 1.41052 -0.02273
Kinetic 2746.34429 2740.16604 2723.63289 -5.51648 18.85617 5.45143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1523250 -11.3418571 -11.4254524 0.0133824 -0.0907003 0.2703437
in kB -1.8073139 -2.0190740 -2.0339556 0.0023823 -0.0161464 0.0481265
external PRESSURE = -1.9534479 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
-----------------------------------------------------------------------------------------------
0.953E+02 -.316E+02 -.106E+03 -.942E+02 0.302E+02 0.103E+03 -.119E+01 0.139E+01 0.326E+01 -.254E-04 -.313E-04 -.209E-04
0.557E+02 0.183E+03 0.242E+02 -.554E+02 -.180E+03 -.239E+02 -.358E+00 -.301E+01 -.382E+00 0.438E-04 0.751E-05 -.633E-05
0.152E+03 0.111E+03 0.252E+02 -.151E+03 -.109E+03 -.250E+02 -.176E+01 -.253E+01 -.248E+00 0.314E-04 0.747E-04 0.149E-04
-.130E+03 -.288E+02 -.102E+03 0.127E+03 0.290E+02 0.997E+02 0.257E+01 -.206E+00 0.265E+01 -.477E-04 -.886E-05 -.739E-04
0.794E+02 -.567E+02 -.961E+02 -.765E+02 0.563E+02 0.950E+02 -.285E+01 0.347E+00 0.112E+01 -.176E-04 0.229E-05 -.557E-04
0.550E+02 -.148E+03 -.607E+02 -.529E+02 0.146E+03 0.594E+02 -.217E+01 0.169E+01 0.133E+01 0.316E-04 -.142E-03 0.309E-04
0.795E+02 0.541E+02 -.317E+01 -.820E+02 -.560E+02 0.161E+01 0.262E+01 0.197E+01 0.162E+01 0.856E-04 -.337E-05 0.190E-04
0.115E+03 0.231E+02 -.201E+02 -.115E+03 -.259E+02 0.219E+02 0.127E+00 0.280E+01 -.170E+01 0.137E-04 -.553E-04 0.302E-04
-.254E+02 -.161E+03 0.235E+02 0.269E+02 0.163E+03 -.248E+02 -.140E+01 -.237E+01 0.129E+01 0.229E-03 -.542E-04 -.466E-04
-.555E+02 0.980E+02 0.765E+02 0.570E+02 -.987E+02 -.771E+02 -.150E+01 0.697E+00 0.690E+00 0.584E-04 0.296E-03 0.129E-04
0.129E+02 0.162E+03 -.762E+02 -.132E+02 -.164E+03 0.775E+02 0.258E+00 0.223E+01 -.128E+01 0.308E-03 -.452E-04 -.435E-03
-.357E+02 -.500E+02 -.477E+02 0.338E+02 0.528E+02 0.484E+02 0.187E+01 -.265E+01 -.775E+00 0.368E-04 -.107E-03 -.599E-04
-.383E+02 -.887E+02 -.544E+02 0.363E+02 0.882E+02 0.570E+02 0.192E+01 0.502E+00 -.259E+01 -.488E-04 -.113E-03 -.154E-05
-.204E+03 0.103E+03 0.495E+02 0.206E+03 -.105E+03 -.511E+02 -.220E+01 0.215E+01 0.153E+01 -.808E-04 0.136E-05 -.334E-04
0.538E+02 0.984E+02 0.861E+02 -.558E+02 -.986E+02 -.878E+02 0.201E+01 0.253E+00 0.154E+01 -.962E-04 0.285E-03 0.173E-03
0.786E+02 0.110E+03 -.986E+02 -.799E+02 -.111E+03 0.101E+03 0.126E+01 0.182E+00 -.211E+01 -.601E-04 -.300E-05 -.354E-03
-.875E+02 -.522E+02 0.265E+03 0.123E+03 0.463E+02 -.276E+03 -.352E+02 0.582E+01 0.118E+02 0.102E-03 -.551E-04 -.681E-05
0.721E+02 -.589E+02 -.988E+02 -.794E+02 0.562E+02 0.116E+03 0.704E+01 0.257E+01 -.169E+02 0.148E-03 -.523E-04 -.557E-04
0.622E+02 -.114E+03 0.242E+03 -.282E+02 0.105E+03 -.241E+03 -.340E+02 0.866E+01 -.134E+01 0.310E-04 -.147E-03 0.574E-04
0.230E+03 -.229E+03 -.559E+02 -.214E+03 0.263E+03 0.487E+02 -.162E+02 -.336E+02 0.719E+01 0.660E-04 -.164E-03 0.119E-03
-.144E+02 0.182E+02 0.286E+03 -.398E+01 -.456E+02 -.303E+03 0.185E+02 0.275E+02 0.171E+02 -.103E-04 -.950E-04 -.922E-04
-.208E+03 0.466E+02 -.800E+02 0.215E+03 -.447E+02 0.942E+02 -.645E+01 -.190E+01 -.142E+02 -.445E-04 -.159E-03 -.140E-03
-.899E+02 -.112E+03 0.251E+03 0.812E+02 0.790E+02 -.256E+03 0.864E+01 0.336E+02 0.540E+01 -.119E-04 -.185E-03 -.261E-04
-.305E+03 -.174E+03 -.278E+02 0.331E+03 0.160E+03 0.401E+01 -.265E+02 0.134E+02 0.236E+02 -.166E-03 -.228E-03 -.217E-05
-.102E+02 0.494E+02 -.106E+02 0.101E+02 -.508E+02 0.115E+02 0.125E+00 0.135E+01 -.865E+00 0.398E-03 0.139E-03 -.276E-03
0.940E+02 0.424E+02 -.202E+03 -.927E+02 -.581E+02 0.206E+03 -.116E+01 0.157E+02 -.365E+01 0.123E-03 0.306E-03 -.185E-03
-.283E+01 -.124E+03 0.731E+02 -.118E+02 0.125E+03 -.798E+02 0.147E+02 -.970E+00 0.677E+01 -.429E-03 0.134E-03 -.217E-03
-.363E+02 0.125E+03 0.114E+01 0.354E+02 -.126E+03 -.824E+00 0.913E+00 0.554E+00 -.198E+00 0.258E-04 0.765E-04 -.817E-04
-.673E+02 0.773E+02 -.208E+03 0.549E+02 -.822E+02 0.213E+03 0.123E+02 0.514E+01 -.467E+01 0.420E-04 0.127E-04 -.295E-03
-.689E+02 0.181E+03 0.996E+02 0.548E+02 -.182E+03 -.105E+03 0.140E+02 0.941E+00 0.596E+01 0.174E-03 0.300E-03 0.234E-03
0.435E+02 0.271E+02 -.722E+02 -.451E+02 -.297E+02 0.765E+02 0.164E+01 0.264E+01 -.424E+01 -.130E-04 0.135E-05 0.103E-04
0.815E+01 -.741E+02 -.422E+02 -.699E+01 0.790E+02 0.439E+02 -.114E+01 -.487E+01 -.175E+01 -.290E-05 -.366E-05 0.997E-05
0.441E+02 -.505E+02 0.758E+02 -.503E+02 0.544E+02 -.796E+02 0.608E+01 -.380E+01 0.380E+01 0.134E-04 -.118E-04 -.359E-05
0.265E+02 0.631E+02 -.497E+02 -.272E+02 -.654E+02 0.545E+02 0.766E+00 0.233E+01 -.481E+01 0.132E-04 -.688E-05 -.108E-05
-.365E+02 0.604E+02 0.333E+02 0.412E+02 -.623E+02 -.353E+02 -.464E+01 0.193E+01 0.198E+01 0.268E-04 -.106E-04 -.266E-05
0.492E+02 0.579E+02 0.410E+02 -.531E+02 -.596E+02 -.443E+02 0.385E+01 0.164E+01 0.329E+01 0.827E-05 -.680E-05 -.896E-05
0.713E+02 0.137E+02 0.471E+02 -.752E+02 -.131E+02 -.508E+02 0.386E+01 -.601E+00 0.368E+01 0.428E-05 0.907E-05 -.136E-05
0.567E+02 0.400E+02 -.474E+02 -.590E+02 -.418E+02 0.519E+02 0.231E+01 0.174E+01 -.450E+01 0.333E-06 0.143E-04 0.162E-04
0.319E+01 0.680E+02 0.275E+02 0.124E-01 -.720E+02 -.292E+02 -.319E+01 0.400E+01 0.174E+01 0.943E-05 0.115E-04 -.174E-05
0.646E+02 -.606E+02 0.925E+02 -.693E+02 0.646E+02 -.981E+02 0.464E+01 -.403E+01 0.560E+01 -.498E-06 -.138E-04 -.117E-04
0.113E+03 0.142E+01 -.436E+02 -.121E+03 -.340E+01 0.468E+02 0.741E+01 0.198E+01 -.322E+01 -.161E-04 -.227E-04 0.329E-04
-.121E+02 -.353E+02 0.483E+02 0.131E+02 0.362E+02 -.512E+02 -.106E+01 -.904E+00 0.285E+01 0.581E-04 -.969E-05 0.205E-04
0.796E+01 -.625E+02 -.278E+02 -.804E+01 0.649E+02 0.297E+02 0.796E-01 -.243E+01 -.192E+01 0.464E-04 -.323E-05 -.158E-04
-.147E+02 0.403E+02 -.846E+01 0.162E+02 -.423E+02 0.101E+02 -.153E+01 0.208E+01 -.161E+01 -.185E-04 0.414E-04 -.271E-04
-.722E+01 0.242E+02 0.557E+02 0.729E+01 -.251E+02 -.587E+02 -.106E+00 0.824E+00 0.297E+01 0.133E-04 0.427E-04 0.404E-04
0.255E+02 0.598E+02 -.153E+01 -.275E+02 -.619E+02 0.262E+00 0.194E+01 0.205E+01 0.126E+01 0.258E-04 -.270E-04 -.672E-04
-.174E+02 0.436E+02 -.313E+02 0.199E+02 -.450E+02 0.326E+02 -.247E+01 0.146E+01 -.123E+01 0.649E-04 -.464E-05 -.549E-04
0.859E+02 -.189E+02 -.253E+02 -.928E+02 0.212E+02 0.241E+02 0.679E+01 -.225E+01 0.121E+01 -.175E-03 0.888E-04 -.441E-04
-.181E+02 -.443E+02 -.778E+02 0.214E+02 0.485E+02 0.824E+02 -.328E+01 -.429E+01 -.464E+01 0.108E-03 0.150E-03 0.108E-03
-.474E+02 -.356E+02 0.645E+02 0.528E+02 0.375E+02 -.690E+02 -.534E+01 -.189E+01 0.447E+01 -.163E-03 -.422E-04 0.879E-04
0.171E+00 -.566E+02 -.595E+02 0.534E+00 0.599E+02 0.658E+02 -.684E+00 -.332E+01 -.632E+01 -.475E-04 -.864E-04 -.185E-03
-.204E+02 -.104E+02 -.855E+02 0.198E+02 0.105E+02 0.908E+02 0.600E+00 -.794E-01 -.523E+01 -.129E-04 0.426E-05 -.218E-05
-.938E+02 0.156E+02 -.733E+01 0.986E+02 -.174E+02 0.650E+01 -.492E+01 0.173E+01 0.846E+00 -.214E-04 -.722E-05 -.180E-04
-.380E+02 -.605E+02 0.765E+02 0.412E+02 0.670E+02 -.795E+02 -.324E+01 -.657E+01 0.311E+01 -.382E-05 -.181E-04 -.174E-04
0.136E+02 -.610E+01 -.818E+02 -.136E+02 0.532E+01 0.872E+02 -.157E-01 0.768E+00 -.533E+01 -.986E-05 0.481E-05 0.129E-04
0.427E+02 0.272E+02 0.365E+01 -.459E+02 -.311E+02 -.583E+01 0.306E+01 0.390E+01 0.221E+01 -.293E-04 -.180E-04 -.326E-04
0.425E+02 -.637E+02 -.867E+01 -.449E+02 0.685E+02 0.765E+01 0.234E+01 -.473E+01 0.101E+01 -.191E-04 0.359E-05 -.108E-04
0.116E+02 -.817E+02 0.141E+02 -.118E+02 0.866E+02 -.162E+02 0.207E+00 -.494E+01 0.211E+01 0.344E-06 -.438E-04 0.144E-04
0.425E+01 -.354E+02 -.733E+02 -.399E+01 0.360E+02 0.786E+02 -.253E+00 -.567E+00 -.532E+01 -.146E-06 -.242E-04 0.279E-04
0.621E+02 -.143E+02 -.504E+00 -.669E+02 0.120E+02 -.566E+00 0.475E+01 0.232E+01 0.105E+01 0.144E-05 -.304E-04 0.610E-05
-.323E+02 -.887E+02 0.871E+02 0.340E+02 0.948E+02 -.920E+02 -.172E+01 -.625E+01 0.505E+01 -.544E-06 -.280E-04 -.284E-04
-.361E+02 -.902E+02 -.721E+02 0.364E+02 0.965E+02 0.782E+02 -.266E+00 -.609E+01 -.584E+01 -.188E-04 -.175E-04 0.310E-04
-.460E+02 0.151E+02 0.513E+02 0.467E+02 -.152E+02 -.542E+02 -.689E+00 0.169E+00 0.297E+01 -.578E-05 0.676E-05 0.188E-04
-.710E+02 0.260E+02 -.191E+02 0.734E+02 -.269E+02 0.209E+02 -.244E+01 0.850E+00 -.171E+01 -.169E-04 -.228E-05 -.336E-04
0.374E+02 0.433E+02 -.611E+00 -.401E+02 -.447E+02 0.163E+01 0.265E+01 0.131E+01 -.102E+01 -.111E-04 0.391E-04 0.124E-04
0.693E+01 0.818E+00 0.519E+02 -.747E+01 0.961E+00 -.543E+02 0.535E+00 -.180E+01 0.247E+01 -.124E-04 0.327E-04 0.254E-04
0.377E+02 -.229E+01 -.277E+02 -.400E+02 0.422E+01 0.280E+02 0.234E+01 -.195E+01 -.259E+00 -.138E-05 0.949E-06 -.462E-04
0.179E+02 0.570E+02 -.250E+02 -.189E+02 -.598E+02 0.253E+02 0.105E+01 0.284E+01 -.412E+00 0.231E-05 0.863E-05 -.550E-04
-.258E+02 -.577E+02 -.560E+02 0.269E+02 0.642E+02 0.577E+02 -.108E+01 -.678E+01 -.175E+01 0.121E-04 0.934E-04 -.134E-04
-.753E+02 0.574E+02 -.461E+02 0.811E+02 -.616E+02 0.478E+02 -.569E+01 0.421E+01 -.164E+01 0.737E-04 -.477E-04 -.291E-04
-.702E+02 0.113E+02 0.652E+02 0.756E+02 -.961E+01 -.703E+02 -.526E+01 -.158E+01 0.488E+01 0.903E-04 0.745E-04 -.487E-04
-.339E+02 0.836E+02 -.317E+02 0.357E+02 -.889E+02 0.357E+02 -.185E+01 0.542E+01 -.415E+01 0.307E-04 -.362E-04 0.930E-04
-----------------------------------------------------------------------------------------------
0.381E+02 -.588E+02 -.337E+02 -.128E-12 0.327E-12 -.504E-12 -.381E+02 0.587E+02 0.337E+02 0.912E-03 0.915E-04 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24813 10.56237 4.70525 -0.040411 -0.001725 -0.005043
7.78520 7.94469 3.99678 -0.012596 -0.040905 -0.027074
3.88618 9.14497 3.22903 -0.021142 0.004010 -0.007259
19.61208 12.77304 7.47505 0.024824 0.004454 0.014948
16.72979 11.59625 7.57140 0.064502 -0.068801 0.003148
18.07834 15.50228 7.46201 0.015958 -0.012438 -0.006925
7.85363 9.80625 4.07897 0.132185 0.058117 0.063405
4.84350 10.73226 3.49711 -0.002419 0.011223 0.010774
10.59710 10.81617 5.23369 0.085876 -0.012004 -0.029648
13.24378 9.50116 5.19475 0.032582 -0.040263 0.042946
11.02778 8.46139 7.09421 0.002376 0.009930 -0.000679
18.42139 11.48989 6.78952 -0.104651 0.083544 -0.084970
19.52083 14.50327 6.79756 -0.047040 -0.028765 -0.010585
19.30515 8.43189 6.71724 -0.021046 -0.091478 -0.089326
17.34252 6.40574 5.65118 0.033522 0.062326 -0.111403
17.19001 7.30555 8.57271 0.025777 -0.072809 0.007023
8.21678 10.42027 2.58655 0.096407 -0.033407 0.092870
9.06016 10.23767 5.13281 -0.235497 -0.086880 -0.091699
5.57025 11.25801 2.08228 0.001918 -0.004869 0.025057
3.78904 11.95106 3.92878 0.016933 -0.008412 -0.023875
18.25948 11.66097 5.14836 0.111672 0.112882 -0.015459
19.02502 9.99774 7.12806 0.008392 -0.062557 0.032921
19.41859 14.26479 5.14157 0.004251 0.139138 -0.075776
20.93576 15.34867 7.04288 0.009821 -0.147290 -0.159108
11.63351 9.55023 5.85399 -0.046085 -0.005356 -0.014303
10.14412 9.20960 8.37465 0.169602 0.047148 0.073121
13.85286 11.11663 5.23561 0.057018 0.008044 0.057817
17.93716 7.38945 6.97668 -0.015389 0.045920 0.114388
18.25858 7.69426 9.86237 -0.146358 0.288054 0.035537
18.37036 5.14304 5.06336 -0.205143 -0.146597 0.359859
5.89702 10.00133 5.58816 0.004512 -0.010854 0.004166
6.48484 11.58096 5.05913 0.017452 0.020047 -0.001600
7.46926 10.87434 2.15019 -0.092403 0.032811 -0.066997
7.62127 7.47966 4.97980 0.003779 0.014813 0.014045
8.73312 7.55739 3.59333 0.001120 -0.013938 0.006455
6.98073 7.61632 3.31953 0.015187 -0.008715 0.017701
3.09443 9.27976 2.47570 -0.000335 -0.002203 0.003190
3.41091 8.80017 4.16118 -0.000001 -0.000028 -0.003465
4.54476 8.33647 2.87799 0.010765 0.008158 0.000092
5.00824 11.72113 1.44176 -0.008558 0.016336 -0.022843
2.93328 11.69107 4.30032 -0.039683 0.001810 0.013986
11.10115 11.23066 3.89630 -0.008261 0.005371 -0.017686
10.55554 11.98134 6.16247 0.001053 0.017117 0.020690
13.99365 8.47888 5.99162 0.012982 -0.001168 0.005782
13.29756 9.10806 3.75664 -0.031416 -0.011436 -0.044296
10.08799 7.47734 6.48776 -0.015785 -0.020851 -0.009679
12.21388 7.77627 7.67886 0.002624 0.008143 0.006250
9.19963 9.53637 8.19849 -0.133724 0.025937 -0.029766
10.61525 9.83654 9.02726 -0.025630 -0.071694 -0.063113
14.61529 11.37571 4.61356 0.035472 0.030846 -0.055344
13.96212 11.57826 6.13638 0.020333 0.026323 0.011073
19.47920 12.79869 8.57018 0.052508 0.027863 0.017154
20.64084 12.41491 7.28864 -0.028802 -0.008548 0.012591
18.66836 12.47934 4.78841 -0.066057 -0.111846 0.082859
16.74364 11.44317 8.66043 0.018111 -0.008166 -0.004626
16.10914 10.80755 7.12186 -0.100208 -0.005159 0.036189
16.25775 12.56560 7.36278 -0.050807 0.065647 -0.004587
18.04789 16.51231 7.02546 0.007807 0.003227 -0.019798
18.14549 15.61460 8.55567 0.008625 -0.001296 0.012458
17.11410 15.01805 7.24455 0.027376 -0.014274 -0.018519
19.62313 15.02085 4.56385 -0.025548 -0.107701 0.086269
20.93750 16.03924 7.71624 0.001897 0.172515 0.161610
19.63891 8.32520 5.26136 0.019723 0.005723 0.034276
20.47804 8.01870 7.53788 0.009760 -0.029872 0.004062
16.08957 5.78134 6.15688 -0.030368 -0.033443 0.001552
17.09683 7.27346 4.46286 -0.005097 -0.022543 0.018771
16.05378 8.27188 8.69258 0.054179 -0.022628 -0.047479
16.69251 5.90547 8.75832 0.043529 0.076955 -0.039397
18.42550 8.67236 10.10512 0.012463 -0.241579 -0.026701
19.05942 7.11249 10.08054 0.117539 -0.016827 0.031294
19.10313 5.36475 4.40371 0.216529 0.061243 -0.197603
18.64861 4.36852 5.66894 -0.048482 0.133649 -0.109701
-----------------------------------------------------------------------------------
total drift: 0.013437 -0.064139 0.006215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4907926974 eV
energy without entropy= -383.5407817374 energy(sigma->0) = -383.50745571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.197
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.332 1.957
8 0.673 0.959 0.318 1.949
9 0.678 0.964 0.269 1.910
10 0.680 0.987 0.239 1.905
11 0.679 0.981 0.234 1.895
12 0.666 0.962 0.336 1.965
13 0.672 0.958 0.318 1.947
14 0.673 0.964 0.274 1.911
15 0.678 0.980 0.235 1.894
16 0.679 0.976 0.235 1.890
17 1.243 2.951 0.010 4.205
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.242 2.950 0.010 4.202
24 1.245 2.947 0.011 4.202
25 0.974 2.195 0.006 3.175
26 0.964 2.233 0.014 3.211
27 0.967 2.232 0.014 3.213
28 0.975 2.192 0.006 3.173
29 0.959 2.243 0.014 3.216
30 0.964 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.163
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.162 0.004 0.000 0.166
71 0.163 0.004 0.000 0.167
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
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): 715.613
User time (sec): 641.759
System time (sec): 73.853
Elapsed time (sec): 717.930
Maximum memory used (kb): 1304948.
Average memory used (kb): N/A
Minor page faults: 383379
Major page faults: 0
Voluntary context switches: 13548