iterations/neb0_image01_iter65_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 11:37:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.257 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.156 0.538 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.583 0.320 0.385- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.351- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73
27 0.460 0.556 0.348- 50 1.02 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.347- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.524- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.387- 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)
0.202882330 0.529168990 0.304870370
0.254200480 0.398250740 0.257079770
0.124039340 0.458108200 0.207047850
0.657749540 0.637609250 0.507185400
0.561010710 0.578759780 0.509066940
0.607594700 0.774324920 0.505984860
0.256500420 0.491398950 0.263162000
0.155964070 0.537502720 0.224481230
0.348129330 0.541291090 0.339743260
0.437354980 0.476694500 0.341131160
0.362470990 0.424212610 0.464201050
0.618340630 0.573127770 0.460245920
0.655425560 0.724147020 0.461614130
0.648750470 0.420674620 0.456553280
0.583449590 0.319630370 0.385209570
0.578474410 0.363921980 0.580172120
0.268751370 0.523259720 0.164407200
0.296866940 0.511672010 0.333153300
0.179995340 0.563206280 0.129673060
0.120844840 0.598458710 0.253389780
0.615918250 0.580920980 0.350526560
0.638622660 0.498707210 0.484832330
0.652599440 0.712260380 0.351208490
0.702563550 0.766687890 0.477442230
0.383015070 0.478871420 0.382172910
0.332871410 0.461444350 0.549461470
0.459926170 0.556016760 0.347518430
0.603223850 0.368592940 0.473895900
0.613330080 0.383392620 0.667491360
0.618078880 0.256626730 0.347378550
0.191062000 0.501173770 0.363731400
0.210736920 0.580162070 0.328423020
0.243549740 0.545020140 0.134689080
0.248896600 0.375261410 0.322850810
0.285845770 0.378953350 0.230407070
0.227398590 0.381419880 0.212285980
0.097627950 0.464849770 0.156876380
0.108284300 0.440829530 0.269249120
0.146071110 0.417828000 0.183515800
0.161443570 0.586991240 0.087226770
0.092288280 0.585427890 0.278170050
0.364843660 0.561857880 0.250379840
0.346373120 0.600030920 0.400945430
0.461036240 0.423522550 0.392974860
0.439172670 0.459651650 0.244302300
0.331171020 0.375160570 0.423177700
0.401904680 0.389862710 0.503306850
0.301214240 0.477450860 0.537716570
0.348403760 0.492672740 0.593090370
0.482440340 0.571228190 0.301039440
0.465737170 0.578626530 0.407174850
0.654049850 0.639203990 0.580331500
0.691836920 0.619124490 0.493899370
0.628393120 0.622980510 0.328042230
0.560722830 0.569462430 0.581413140
0.539122490 0.541396210 0.477598790
0.546298700 0.628428360 0.497304640
0.606699850 0.824921050 0.477113890
0.610131130 0.779683640 0.578912350
0.575386470 0.750288440 0.491847460
0.659909420 0.749960670 0.313193590
0.702940900 0.800630640 0.523529690
0.660273000 0.415632040 0.359849050
0.687794530 0.399713890 0.511367660
0.541566110 0.288111030 0.418235460
0.575377820 0.362473200 0.305554930
0.540618870 0.412184610 0.586839530
0.562106580 0.293974710 0.591419660
0.619836900 0.432230980 0.681204000
0.640587820 0.354801850 0.680741400
0.642355480 0.267261050 0.302215920
0.627221960 0.217916220 0.387359880
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)
0.20288233 0.52916899 0.30487037
0.25420048 0.39825074 0.25707977
0.12403934 0.45810820 0.20704785
0.65774954 0.63760925 0.50718540
0.56101071 0.57875978 0.50906694
0.60759470 0.77432492 0.50598486
0.25650042 0.49139895 0.26316200
0.15596407 0.53750272 0.22448123
0.34812933 0.54129109 0.33974326
0.43735498 0.47669450 0.34113116
0.36247099 0.42421261 0.46420105
0.61834063 0.57312777 0.46024592
0.65542556 0.72414702 0.46161413
0.64875047 0.42067462 0.45655328
0.58344959 0.31963037 0.38520957
0.57847441 0.36392198 0.58017212
0.26875137 0.52325972 0.16440720
0.29686694 0.51167201 0.33315330
0.17999534 0.56320628 0.12967306
0.12084484 0.59845871 0.25338978
0.61591825 0.58092098 0.35052656
0.63862266 0.49870721 0.48483233
0.65259944 0.71226038 0.35120849
0.70256355 0.76668789 0.47744223
0.38301507 0.47887142 0.38217291
0.33287141 0.46144435 0.54946147
0.45992617 0.55601676 0.34751843
0.60322385 0.36859294 0.47389590
0.61333008 0.38339262 0.66749136
0.61807888 0.25662673 0.34737855
0.19106200 0.50117377 0.36373140
0.21073692 0.58016207 0.32842302
0.24354974 0.54502014 0.13468908
0.24889660 0.37526141 0.32285081
0.28584577 0.37895335 0.23040707
0.22739859 0.38141988 0.21228598
0.09762795 0.46484977 0.15687638
0.10828430 0.44082953 0.26924912
0.14607111 0.41782800 0.18351580
0.16144357 0.58699124 0.08722677
0.09228828 0.58542789 0.27817005
0.36484366 0.56185788 0.25037984
0.34637312 0.60003092 0.40094543
0.46103624 0.42352255 0.39297486
0.43917267 0.45965165 0.24430230
0.33117102 0.37516057 0.42317770
0.40190468 0.38986271 0.50330685
0.30121424 0.47745086 0.53771657
0.34840376 0.49267274 0.59309037
0.48244034 0.57122819 0.30103944
0.46573717 0.57862653 0.40717485
0.65404985 0.63920399 0.58033150
0.69183692 0.61912449 0.49389937
0.62839312 0.62298051 0.32804223
0.56072283 0.56946243 0.58141314
0.53912249 0.54139621 0.47759879
0.54629870 0.62842836 0.49730464
0.60669985 0.82492105 0.47711389
0.61013113 0.77968364 0.57891235
0.57538647 0.75028844 0.49184746
0.65990942 0.74996067 0.31319359
0.70294090 0.80063064 0.52352969
0.66027300 0.41563204 0.35984905
0.68779453 0.39971389 0.51136766
0.54156611 0.28811103 0.41823546
0.57537782 0.36247320 0.30555493
0.54061887 0.41218461 0.58683953
0.56210658 0.29397471 0.59141966
0.61983690 0.43223098 0.68120400
0.64058782 0.35480185 0.68074140
0.64235548 0.26726105 0.30221592
0.62722196 0.21791622 0.38735988
position of ions in cartesian coordinates (Angst):
6.08646990 10.58337980 4.57305555
7.62601440 7.96501480 3.85619655
3.72118020 9.16216400 3.10571775
19.73248620 12.75218500 7.60778100
16.83032130 11.57519560 7.63600410
18.22784100 15.48649840 7.58977290
7.69501260 9.82797900 3.94743000
4.67892210 10.75005440 3.36721845
10.44387990 10.82582180 5.09614890
13.12064940 9.53389000 5.11696740
10.87412970 8.48425220 6.96301575
18.55021890 11.46255540 6.90368880
19.66276680 14.48294040 6.92421195
19.46251410 8.41349240 6.84829920
17.50348770 6.39260740 5.77814355
17.35423230 7.27843960 8.70258180
8.06254110 10.46519440 2.46610800
8.90600820 10.23344020 4.99729950
5.39986020 11.26412560 1.94509590
3.62534520 11.96917420 3.80084670
18.47754750 11.61841960 5.25789840
19.15867980 9.97414420 7.27248495
19.57798320 14.24520760 5.26812735
21.07690650 15.33375780 7.16163345
11.49045210 9.57742840 5.73259365
9.98614230 9.22888700 8.24192205
13.79778510 11.12033520 5.21277645
18.09671550 7.37185880 7.10843850
18.39990240 7.66785240 10.01237040
18.54236640 5.13253460 5.21067825
5.73186000 10.02347540 5.45597100
6.32210760 11.60324140 4.92634530
7.30649220 10.90040280 2.02033620
7.46689800 7.50522820 4.84276215
8.57537310 7.57906700 3.45610605
6.82195770 7.62839760 3.18428970
2.92883850 9.29699540 2.35314570
3.24852900 8.81659060 4.03873680
4.38213330 8.35656000 2.75273700
4.84330710 11.73982480 1.30840155
2.76864840 11.70855780 4.17255075
10.94530980 11.23715760 3.75569760
10.39119360 12.00061840 6.01418145
13.83108720 8.47045100 5.89462290
13.17518010 9.19303300 3.66453450
9.93513060 7.50321140 6.34766550
12.05714040 7.79725420 7.54960275
9.03642720 9.54901720 8.06574855
10.45211280 9.85345480 8.89635555
14.47321020 11.42456380 4.51559160
13.97211510 11.57253060 6.10762275
19.62149550 12.78407980 8.70497250
20.75510760 12.38248980 7.40849055
18.85179360 12.45961020 4.92063345
16.82168490 11.38924860 8.72119710
16.17367470 10.82792420 7.16398185
16.38896100 12.56856720 7.45956960
18.20099550 16.49842100 7.15670835
18.30393390 15.59367280 8.68368525
17.26159410 15.00576880 7.37771190
19.79728260 14.99921340 4.69790385
21.08822700 16.01261280 7.85294535
19.80819000 8.31264080 5.39773575
20.63383590 7.99427780 7.67051490
16.24698330 5.76222060 6.27353190
17.26133460 7.24946400 4.58332395
16.21856610 8.24369220 8.80259295
16.86319740 5.87949420 8.87129490
18.59510700 8.64461960 10.21806000
19.21763460 7.09603700 10.21112100
19.27066440 5.34522100 4.53323880
18.81665880 4.35832440 5.81039820
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447277E+04 (-0.4419002E+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 = 13783.79479081
-Hartree energ DENC = -19302.75498180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68985217
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02017384
eigenvalues EBANDS = -1103.32288608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27690112 eV
energy without entropy = 1447.25672728 energy(sigma->0) = 1447.27017651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223297E+04 (-0.1146246E+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 = 13783.79479081
-Hartree energ DENC = -19302.75498180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68985217
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02861284
eigenvalues EBANDS = -2326.62857637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.97964983 eV
energy without entropy = 223.95103699 energy(sigma->0) = 223.97011221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871400E+03 (-0.5837726E+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 = 13783.79479081
-Hartree energ DENC = -19302.75498180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68985217
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02996339
eigenvalues EBANDS = -2913.76995059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.16037384 eV
energy without entropy = -363.19033723 energy(sigma->0) = -363.17036164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7034993E+02 (-0.7007863E+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 = 13783.79479081
-Hartree energ DENC = -19302.75498180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68985217
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03895615
eigenvalues EBANDS = -2984.12887400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51030449 eV
energy without entropy = -433.54926064 energy(sigma->0) = -433.52328987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573366E+01 (-0.1570881E+01)
number of electron 184.0000026 magnetization
augmentation part 8.2869682 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -19302.75498180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68985217
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03908933
eigenvalues EBANDS = -2985.70237347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08367078 eV
energy without entropy = -435.12276011 energy(sigma->0) = -435.09670056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598483E+02 (-0.1482673E+02)
number of electron 184.0000018 magnetization
augmentation part 6.3919277 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -19731.56593164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01179958
PAW double counting = 10118.70798952 -9973.21504110
entropy T*S EENTRO = 0.04682713
eigenvalues EBANDS = -2531.12097584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09883596 eV
energy without entropy = -389.14566309 energy(sigma->0) = -389.11444500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471687E+01 (-0.1335540E+01)
number of electron 184.0000015 magnetization
augmentation part 6.0996145 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -19874.10518690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22544786
PAW double counting = 15005.73593868 -14860.96095712
entropy T*S EENTRO = 0.02788343
eigenvalues EBANDS = -2392.58677169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62714935 eV
energy without entropy = -385.65503278 energy(sigma->0) = -385.63644383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471238E+01 (-0.2221644E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1959230 magnetization
Broyden mixing:
rms(total) = 0.43243E+00 rms(broyden)= 0.43237E+00
rms(prec ) = 0.45184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2763 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -19947.25370846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21777701
PAW double counting = 17220.25223172 -17075.68735713
entropy T*S EENTRO = 0.03360626
eigenvalues EBANDS = -2321.75495674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15591093 eV
energy without entropy = -384.18951720 energy(sigma->0) = -384.16711302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5469992E+00 (-0.1574087E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1684402 magnetization
Broyden mixing:
rms(total) = 0.12728E+00 rms(broyden)= 0.12714E+00
rms(prec ) = 0.14550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.2950 1.0834 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20030.11284172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42946079
PAW double counting = 18907.22883213 -18762.97299283
entropy T*S EENTRO = 0.01719002
eigenvalues EBANDS = -2242.23505655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60891176 eV
energy without entropy = -383.62610179 energy(sigma->0) = -383.61464177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7829898E-01 (-0.1506365E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1588316 magnetization
Broyden mixing:
rms(total) = 0.94842E-01 rms(broyden)= 0.94800E-01
rms(prec ) = 0.11163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
2.2687 1.2051 0.9651 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20046.95965405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87118433
PAW double counting = 18969.74429763 -18825.45806706
entropy T*S EENTRO = 0.03700738
eigenvalues EBANDS = -2225.80187740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53061278 eV
energy without entropy = -383.56762016 energy(sigma->0) = -383.54294858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2388907E-01 (-0.1622681E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1587216 magnetization
Broyden mixing:
rms(total) = 0.87701E-01 rms(broyden)= 0.87498E-01
rms(prec ) = 0.10230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.2250 1.4852 1.0327 1.0327 0.7593 0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20061.79829184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13435975
PAW double counting = 18969.37048170 -18825.02875702
entropy T*S EENTRO = 0.04102999
eigenvalues EBANDS = -2211.26204268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50672372 eV
energy without entropy = -383.54775370 energy(sigma->0) = -383.52040038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2086118E-01 (-0.1897125E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1541348 magnetization
Broyden mixing:
rms(total) = 0.70368E-01 rms(broyden)= 0.70126E-01
rms(prec ) = 0.84346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.2554 1.4052 0.9709 0.9709 0.8799 0.8799 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20071.77597367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33695398
PAW double counting = 18969.02467465 -18824.65966131
entropy T*S EENTRO = 0.04345152
eigenvalues EBANDS = -2201.49180412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48586254 eV
energy without entropy = -383.52931406 energy(sigma->0) = -383.50034638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4545536E-02 (-0.9254216E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1505345 magnetization
Broyden mixing:
rms(total) = 0.70051E-01 rms(broyden)= 0.69854E-01
rms(prec ) = 0.83975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.2519 2.2519 1.1019 1.1019 0.7983 0.7983 0.4923 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20075.38548964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40684648
PAW double counting = 18973.67178492 -18829.30143545
entropy T*S EENTRO = 0.04310801
eigenvalues EBANDS = -2197.95262772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48131700 eV
energy without entropy = -383.52442501 energy(sigma->0) = -383.49568634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1594046E-01 (-0.1000923E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1530104 magnetization
Broyden mixing:
rms(total) = 0.40381E-01 rms(broyden)= 0.40083E-01
rms(prec ) = 0.50759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.8063 2.6430 1.0832 1.0832 0.9273 0.8733 0.8733 0.3365 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20094.53493957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70072508
PAW double counting = 18948.21262019 -18803.78484223
entropy T*S EENTRO = 0.04330027
eigenvalues EBANDS = -2179.13873668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46537654 eV
energy without entropy = -383.50867681 energy(sigma->0) = -383.47980996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3729032E-02 (-0.1388002E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1512647 magnetization
Broyden mixing:
rms(total) = 0.31320E-01 rms(broyden)= 0.31311E-01
rms(prec ) = 0.37691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
3.1940 2.5252 1.0123 1.0123 1.0996 1.0996 1.0671 0.4766 0.4766 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20110.99586044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94282377
PAW double counting = 18926.45325739 -18781.99335604
entropy T*S EENTRO = 0.04381373
eigenvalues EBANDS = -2162.94882231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46164751 eV
energy without entropy = -383.50546123 energy(sigma->0) = -383.47625208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7731871E-02 (-0.7195618E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1484334 magnetization
Broyden mixing:
rms(total) = 0.15244E-01 rms(broyden)= 0.15133E-01
rms(prec ) = 0.20235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
3.5786 2.4773 0.9871 0.9871 1.2246 1.2246 1.1373 0.7730 0.7454 0.3826
0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20120.07044655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03829228
PAW double counting = 18911.88458960 -18767.42238449
entropy T*S EENTRO = 0.04548797
eigenvalues EBANDS = -2153.98141458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46937938 eV
energy without entropy = -383.51486734 energy(sigma->0) = -383.48454203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1138111E-01 (-0.4803586E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1471232 magnetization
Broyden mixing:
rms(total) = 0.25204E-01 rms(broyden)= 0.25148E-01
rms(prec ) = 0.28747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
3.7294 2.4509 1.9435 1.0841 1.0841 1.1331 1.1331 0.8116 0.8116 0.6951
0.3900 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20128.08292911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09681165
PAW double counting = 18899.84230727 -18755.37653913
entropy T*S EENTRO = 0.04819043
eigenvalues EBANDS = -2146.04509800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48076049 eV
energy without entropy = -383.52895092 energy(sigma->0) = -383.49682397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8030440E-02 (-0.3365493E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1471621 magnetization
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14686E-01
rms(prec ) = 0.17027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
3.8483 2.4753 1.9635 1.0780 1.0780 1.1129 1.1129 0.9285 0.6920 0.6920
0.3394 0.3941 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20132.51564116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11467889
PAW double counting = 18898.55151471 -18754.08565668
entropy T*S EENTRO = 0.05032133
eigenvalues EBANDS = -2141.64050442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48879093 eV
energy without entropy = -383.53911225 energy(sigma->0) = -383.50556470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2005423E-02 (-0.1105271E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1477300 magnetization
Broyden mixing:
rms(total) = 0.14983E-01 rms(broyden)= 0.14981E-01
rms(prec ) = 0.17223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
3.7662 2.4701 1.8409 1.1583 1.1583 0.7283 0.7283 1.1118 1.1118 1.0090
0.8398 0.6648 0.3899 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20133.45818780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11421855
PAW double counting = 18897.10157700 -18752.63436010
entropy T*S EENTRO = 0.05075517
eigenvalues EBANDS = -2140.70129557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49079635 eV
energy without entropy = -383.54155152 energy(sigma->0) = -383.50771474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3494783E-02 (-0.4367664E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1478032 magnetization
Broyden mixing:
rms(total) = 0.76984E-02 rms(broyden)= 0.76818E-02
rms(prec ) = 0.97064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
4.6719 2.5304 2.1782 1.3159 1.3159 1.2524 0.9043 0.9043 0.9935 0.9935
0.8378 0.8378 0.6149 0.3901 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20134.38378123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11340736
PAW double counting = 18901.22106546 -18756.75384790
entropy T*S EENTRO = 0.05040338
eigenvalues EBANDS = -2139.77803460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49429113 eV
energy without entropy = -383.54469451 energy(sigma->0) = -383.51109226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5157117E-02 (-0.1267512E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1478505 magnetization
Broyden mixing:
rms(total) = 0.72124E-02 rms(broyden)= 0.71865E-02
rms(prec ) = 0.81375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
4.9839 2.6442 2.3074 1.2818 1.2818 1.0389 1.0389 1.1565 1.0593 1.0593
0.8544 0.8544 0.6349 0.6349 0.3900 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20137.01271413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12021547
PAW double counting = 18900.33430721 -18755.86456761
entropy T*S EENTRO = 0.04952608
eigenvalues EBANDS = -2137.16271166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49944825 eV
energy without entropy = -383.54897433 energy(sigma->0) = -383.51595694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1023921E-02 (-0.1144718E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1478253 magnetization
Broyden mixing:
rms(total) = 0.75347E-02 rms(broyden)= 0.75177E-02
rms(prec ) = 0.87428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
5.8745 2.8314 2.3366 1.1772 1.1772 1.1354 1.1354 1.2085 1.2085 1.1012
0.8763 0.8763 0.6902 0.6902 0.3380 0.3902 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20137.64760146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12356211
PAW double counting = 18897.28316357 -18752.81321277
entropy T*S EENTRO = 0.05036308
eigenvalues EBANDS = -2136.53324312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50047217 eV
energy without entropy = -383.55083525 energy(sigma->0) = -383.51725987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5272697E-02 (-0.3391058E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1475856 magnetization
Broyden mixing:
rms(total) = 0.37962E-02 rms(broyden)= 0.37835E-02
rms(prec ) = 0.44532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
6.4415 3.0832 2.3920 1.7438 1.1297 1.1297 1.2384 1.2384 0.9959 0.9959
0.9154 0.9154 0.8187 0.8187 0.3380 0.3901 0.5877 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20139.06068392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12312229
PAW double counting = 18900.41981166 -18755.94957485
entropy T*S EENTRO = 0.04984150
eigenvalues EBANDS = -2135.12475794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50574487 eV
energy without entropy = -383.55558636 energy(sigma->0) = -383.52235870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3486464E-02 (-0.4733167E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1477566 magnetization
Broyden mixing:
rms(total) = 0.64001E-02 rms(broyden)= 0.63768E-02
rms(prec ) = 0.69414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
6.4339 3.0821 2.3852 1.7268 1.1995 1.1995 1.2604 1.2604 1.0063 1.0063
0.9562 0.9562 0.8327 0.7047 0.6090 0.3380 0.3901 0.5396 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20139.59851551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11827715
PAW double counting = 18903.59217462 -18759.12137296
entropy T*S EENTRO = 0.04938711
eigenvalues EBANDS = -2134.58567814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923133 eV
energy without entropy = -383.55861845 energy(sigma->0) = -383.52569370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1486772E-02 (-0.8119602E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1478678 magnetization
Broyden mixing:
rms(total) = 0.51679E-02 rms(broyden)= 0.51499E-02
rms(prec ) = 0.58768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
7.1882 3.3259 2.1661 1.8330 1.8330 1.5165 1.1605 1.1605 1.0882 1.0882
0.9394 0.9394 0.9505 0.7651 0.7651 0.3380 0.3901 0.6016 0.5656 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20139.72015718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11625503
PAW double counting = 18903.26686157 -18758.79569855
entropy T*S EENTRO = 0.05007124
eigenvalues EBANDS = -2134.46454661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51071810 eV
energy without entropy = -383.56078934 energy(sigma->0) = -383.52740852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1703042E-02 (-0.1439756E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1477508 magnetization
Broyden mixing:
rms(total) = 0.25596E-02 rms(broyden)= 0.25495E-02
rms(prec ) = 0.28228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
7.4183 3.8272 2.4249 2.4249 1.1105 1.1105 1.3602 1.3602 1.1096 1.0780
1.0780 0.9484 0.9484 0.7870 0.7870 0.3380 0.3901 0.6515 0.6515 0.6063
0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.01867824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11311733
PAW double counting = 18903.72821043 -18759.25664524
entropy T*S EENTRO = 0.04993520
eigenvalues EBANDS = -2134.16485702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51242115 eV
energy without entropy = -383.56235635 energy(sigma->0) = -383.52906621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7556437E-03 (-0.3709328E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1476784 magnetization
Broyden mixing:
rms(total) = 0.19570E-02 rms(broyden)= 0.19565E-02
rms(prec ) = 0.22014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
7.7325 3.9255 2.5219 2.5219 1.1266 1.1266 1.4942 1.2638 1.2638 1.0728
1.0728 1.1065 0.7985 0.7985 0.9574 0.7986 0.7986 0.3380 0.3901 0.6129
0.5895 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.10631540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11234377
PAW double counting = 18904.24752049 -18759.77604519
entropy T*S EENTRO = 0.04988840
eigenvalues EBANDS = -2134.07706526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51317679 eV
energy without entropy = -383.56306519 energy(sigma->0) = -383.52980625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4471628E-03 (-0.1810907E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1475722 magnetization
Broyden mixing:
rms(total) = 0.15761E-02 rms(broyden)= 0.15723E-02
rms(prec ) = 0.17301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
7.7735 4.3521 2.5556 2.5556 1.5977 1.5977 1.1346 1.1346 1.2140 1.2140
1.0244 1.0244 0.9322 0.9322 0.8265 0.8265 0.3380 0.3901 0.7144 0.7144
0.6213 0.5937 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.20834302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11244055
PAW double counting = 18903.81621633 -18759.34488046
entropy T*S EENTRO = 0.04985989
eigenvalues EBANDS = -2133.97541364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362395 eV
energy without entropy = -383.56348384 energy(sigma->0) = -383.53024392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2895792E-03 (-0.1402978E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1475589 magnetization
Broyden mixing:
rms(total) = 0.87546E-03 rms(broyden)= 0.87311E-03
rms(prec ) = 0.98628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
8.0109 4.8377 2.5796 2.5796 1.4443 1.4443 1.5764 1.5764 1.0983 1.0983
1.1652 0.9743 0.9743 0.9207 0.9207 0.8533 0.8533 0.3380 0.3901 0.6965
0.6965 0.6218 0.6054 0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.23137077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11188492
PAW double counting = 18903.89067275 -18759.41945762
entropy T*S EENTRO = 0.04980567
eigenvalues EBANDS = -2133.95194487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51391353 eV
energy without entropy = -383.56371920 energy(sigma->0) = -383.53051542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2208736E-03 (-0.1842150E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1475320 magnetization
Broyden mixing:
rms(total) = 0.73962E-03 rms(broyden)= 0.73525E-03
rms(prec ) = 0.84622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
8.3882 5.1122 2.6287 2.6287 1.7646 1.7646 1.1158 1.1158 1.4215 1.4215
1.1209 1.1209 1.1349 0.9958 0.9958 0.8431 0.8431 0.9076 0.3380 0.3901
0.6221 0.6501 0.6501 0.6027 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.25827917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11136465
PAW double counting = 18904.06011027 -18759.58889952
entropy T*S EENTRO = 0.04972930
eigenvalues EBANDS = -2133.92465634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51413441 eV
energy without entropy = -383.56386371 energy(sigma->0) = -383.53071084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1279356E-03 (-0.7876238E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1475689 magnetization
Broyden mixing:
rms(total) = 0.70133E-03 rms(broyden)= 0.69994E-03
rms(prec ) = 0.78672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
8.4077 5.5283 2.9348 2.4736 1.7725 1.7725 1.8184 1.1129 1.1129 1.1582
1.1582 1.1557 1.1557 0.9526 0.9526 0.8420 0.8420 0.9200 0.3380 0.3901
0.7514 0.7058 0.7058 0.6246 0.6073 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.27735789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11103858
PAW double counting = 18904.05287787 -18759.58158844
entropy T*S EENTRO = 0.04969291
eigenvalues EBANDS = -2133.90542177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51426234 eV
energy without entropy = -383.56395525 energy(sigma->0) = -383.53082664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4661461E-04 (-0.3095098E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1475627 magnetization
Broyden mixing:
rms(total) = 0.43422E-03 rms(broyden)= 0.43390E-03
rms(prec ) = 0.48245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
8.4733 5.5661 3.0003 2.5290 1.8523 1.8523 1.8614 1.2687 1.2687 1.1062
1.1062 1.1406 1.1406 0.9859 0.9859 0.8452 0.8452 0.9450 0.8133 0.8133
0.3380 0.3901 0.6016 0.6016 0.6528 0.6528 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.28656874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11130137
PAW double counting = 18903.96294058 -18759.49175008
entropy T*S EENTRO = 0.04971540
eigenvalues EBANDS = -2133.89644389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51430896 eV
energy without entropy = -383.56402436 energy(sigma->0) = -383.53088076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2762138E-04 (-0.2541523E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1475446 magnetization
Broyden mixing:
rms(total) = 0.19367E-03 rms(broyden)= 0.19272E-03
rms(prec ) = 0.21582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
8.5445 6.0207 3.0312 2.5526 2.2425 2.2425 1.0990 1.0990 1.1920 1.1920
1.3500 1.3500 1.2480 1.2480 0.9747 0.9747 0.8527 0.8527 0.9379 0.9379
0.3380 0.8433 0.3901 0.6748 0.6748 0.6235 0.6048 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.29741733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11139556
PAW double counting = 18903.84038827 -18759.36922866
entropy T*S EENTRO = 0.04973896
eigenvalues EBANDS = -2133.88570978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51433658 eV
energy without entropy = -383.56407554 energy(sigma->0) = -383.53091623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3619510E-04 (-0.1385680E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1475483 magnetization
Broyden mixing:
rms(total) = 0.17446E-03 rms(broyden)= 0.17436E-03
rms(prec ) = 0.19083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
8.7371 6.2683 3.6108 2.5583 2.3281 1.7463 1.7463 1.6547 1.1053 1.1053
1.1175 1.1175 1.2592 1.0210 1.0210 1.0411 1.0411 0.8432 0.8432 0.9744
0.9744 0.3380 0.3901 0.7919 0.6714 0.6714 0.6230 0.6041 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.30266610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11123427
PAW double counting = 18903.83264686 -18759.36146743
entropy T*S EENTRO = 0.04973665
eigenvalues EBANDS = -2133.88035342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51437277 eV
energy without entropy = -383.56410942 energy(sigma->0) = -383.53095165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1179132E-04 (-0.9429850E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1475575 magnetization
Broyden mixing:
rms(total) = 0.14609E-03 rms(broyden)= 0.14564E-03
rms(prec ) = 0.16334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
8.7280 6.5831 4.0980 2.6978 2.4069 2.1232 2.1232 1.6071 1.1019 1.1019
1.1516 1.1516 1.1275 1.1275 1.0923 1.0923 0.9472 0.9472 0.8554 0.8554
0.8840 0.8840 0.3380 0.3901 0.8307 0.6726 0.6726 0.6232 0.6043 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.30909661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11129594
PAW double counting = 18903.75737619 -18759.28617673
entropy T*S EENTRO = 0.04974965
eigenvalues EBANDS = -2133.87402941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51438456 eV
energy without entropy = -383.56413422 energy(sigma->0) = -383.53096778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1230514E-04 (-0.9666399E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1475593 magnetization
Broyden mixing:
rms(total) = 0.21134E-03 rms(broyden)= 0.21069E-03
rms(prec ) = 0.23457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
8.8376 6.8236 4.4111 2.6361 2.6361 2.1134 2.1134 1.7444 1.1024 1.1024
1.1213 1.1213 1.1596 1.1596 1.1011 1.1011 1.0369 1.0369 0.9406 0.9406
0.8567 0.8567 0.3380 0.3901 0.8564 0.6043 0.6043 0.7455 0.6233 0.6747
0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.31127504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11128931
PAW double counting = 18903.69107688 -18759.21984770
entropy T*S EENTRO = 0.04977029
eigenvalues EBANDS = -2133.87190701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51439687 eV
energy without entropy = -383.56416716 energy(sigma->0) = -383.53098696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4151105E-05 (-0.3602943E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1475593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.79479081
-Hartree energ DENC = -20140.31268509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11128630
PAW double counting = 18903.71438020 -18759.24315469
entropy T*S EENTRO = 0.04976380
eigenvalues EBANDS = -2133.87048794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51440102 eV
energy without entropy = -383.56416482 energy(sigma->0) = -383.53098895
--------------------------------------------------------------------------------------------------------
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 -57.5914 2 -57.4218 3 -57.9742 4 -57.6544 5 -57.5788
6 -58.0295 7 -93.0727 8 -93.5250 9 -93.0717 10 -92.7978
11 -92.7793 12 -93.1924 13 -93.5770 14 -93.1404 15 -92.8385
16 -92.7992 17 -79.3792 18 -79.7249 19 -80.4386 20 -80.2439
21 -79.5071 22 -79.8085 23 -80.4980 24 -80.2915 25 -71.9900
26 -72.2313 27 -72.2717 28 -71.9438 29 -72.1603 30 -72.3543
31 -41.7091 32 -41.6199 33 -43.4362 34 -41.2224 35 -41.1821
36 -41.2794 37 -41.7731 38 -41.8062 39 -41.7412 40 -44.7628
41 -44.6835 42 -39.7801 43 -39.7450 44 -39.7028 45 -39.7708
46 -39.7257 47 -39.8144 48 -42.9249 49 -42.9425 50 -42.9398
51 -42.9796 52 -41.7650 53 -41.6737 54 -43.5490 55 -41.3683
56 -41.3099 57 -41.4485 58 -41.8163 59 -41.8613 60 -41.8003
61 -44.8159 62 -44.7349 63 -39.9148 64 -39.8492 65 -39.8633
66 -39.8337 67 -39.7390 68 -39.8103 69 -42.9119 70 -42.9168
71 -43.0571 72 -43.0782
E-fermi : -5.1987 XC(G=0): -1.0403 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0628 2.00000
2 -25.0073 2.00000
3 -24.5046 2.00000
4 -24.4560 2.00000
5 -24.1540 2.00000
6 -24.0691 2.00000
7 -23.6424 2.00000
8 -23.5419 2.00000
9 -20.5260 2.00000
10 -20.5173 2.00000
11 -20.3432 2.00000
12 -20.3293 2.00000
13 -19.5525 2.00000
14 -19.5524 2.00000
15 -17.2924 2.00000
16 -17.2351 2.00000
17 -16.7954 2.00000
18 -16.7107 2.00000
19 -16.3943 2.00000
20 -16.2856 2.00000
21 -13.7117 2.00000
22 -13.5984 2.00000
23 -13.3700 2.00000
24 -13.2479 2.00000
25 -12.8154 2.00000
26 -12.7603 2.00000
27 -12.5529 2.00000
28 -12.5076 2.00000
29 -12.2766 2.00000
30 -12.1543 2.00000
31 -11.7107 2.00000
32 -11.6392 2.00000
33 -11.4740 2.00000
34 -11.3606 2.00000
35 -11.3112 2.00000
36 -11.3067 2.00000
37 -10.5626 2.00000
38 -10.5290 2.00000
39 -10.2508 2.00000
40 -10.1842 2.00000
41 -9.9998 2.00000
42 -9.9370 2.00000
43 -9.8433 2.00000
44 -9.7930 2.00000
45 -9.6550 2.00000
46 -9.6323 2.00000
47 -9.5685 2.00000
48 -9.5002 2.00000
49 -9.4636 2.00000
50 -9.3850 2.00000
51 -9.2644 2.00000
52 -9.1677 2.00000
53 -9.1566 2.00000
54 -9.0965 2.00000
55 -9.0802 2.00000
56 -8.9601 2.00000
57 -8.7942 2.00000
58 -8.7283 2.00000
59 -8.6490 2.00000
60 -8.6262 2.00000
61 -8.4835 2.00000
62 -8.4590 2.00000
63 -8.2371 2.00000
64 -8.2012 2.00000
65 -8.0857 2.00000
66 -8.0764 2.00000
67 -7.9273 2.00000
68 -7.9211 2.00000
69 -7.8399 2.00000
70 -7.8090 2.00000
71 -7.5479 2.00000
72 -7.4686 2.00000
73 -7.4507 2.00000
74 -7.3543 2.00000
75 -7.1994 2.00000
76 -7.1011 2.00000
77 -7.0751 2.00000
78 -7.0427 2.00000
79 -6.8795 2.00000
80 -6.8576 2.00000
81 -6.7730 2.00000
82 -6.7393 2.00000
83 -6.7012 2.00000
84 -6.5768 2.00000
85 -6.0978 2.00000
86 -6.0464 2.00000
87 -5.9694 2.00000
88 -5.9103 2.00001
89 -5.4057 2.05674
90 -5.4041 2.05540
91 -5.3571 1.97583
92 -5.3365 1.91202
93 -0.8357 -0.00000
94 -0.7705 -0.00000
95 -0.3737 -0.00000
96 -0.3487 -0.00000
97 -0.2086 -0.00000
98 -0.1132 -0.00000
99 -0.0653 -0.00000
100 -0.0441 -0.00000
101 0.1405 0.00000
102 0.2382 0.00000
103 0.2844 0.00000
104 0.3309 0.00000
105 0.3719 0.00000
106 0.4055 0.00000
107 0.5107 0.00000
108 0.5220 0.00000
109 0.5408 0.00000
110 0.5960 0.00000
111 0.6312 0.00000
112 0.6568 0.00000
113 0.6720 0.00000
114 0.6924 0.00000
115 0.7484 0.00000
116 0.7582 0.00000
117 0.7997 0.00000
118 0.8110 0.00000
119 0.8280 0.00000
120 0.8395 0.00000
121 0.9036 0.00000
122 0.9150 0.00000
123 0.9251 0.00000
124 1.0302 0.00000
125 1.0460 0.00000
126 1.0797 0.00000
127 1.0938 0.00000
128 1.1130 0.00000
129 1.1418 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.105 0.201 -0.041 0.016 0.031 -0.007
-3.076 1.332 -0.079 -0.159 0.039 -0.009 -0.017 0.004
0.105 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.586 0.001 -0.003 0.131 -0.002
-0.041 0.039 -0.006 0.001 1.601 0.005 -0.002 0.124
0.016 -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
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5049.69930 3574.25093 5159.83169 602.25369 -445.44699 1355.72548
Hartree 7051.77191 5700.17120 7388.36720 501.67079 -374.82677 1315.69287
E(xc) -723.80073 -723.97700 -723.81000 0.27988 -0.29917 -0.12457
Local -14094.43843-11262.30205-14515.06673 -1096.25073 798.60859 -2673.77004
n-local -65.38487 -63.15929 -64.69487 0.11781 -0.19775 -1.35442
augment 11.02176 10.18420 10.07448 -0.32637 1.46362 -0.02601
Kinetic 2746.91255 2740.58620 2721.30271 -7.72117 20.54218 4.03000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4557650 -11.4830653 -11.2327783 0.0239000 -0.1562857 0.1733063
in kB -2.0393519 -2.0442119 -1.9996559 0.0042547 -0.0278219 0.0308519
external PRESSURE = -2.0277399 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
-----------------------------------------------------------------------------------------------
0.915E+02 -.318E+02 -.106E+03 -.903E+02 0.304E+02 0.103E+03 -.121E+01 0.142E+01 0.329E+01 0.211E-03 -.392E-04 0.103E-03
0.527E+02 0.182E+03 0.256E+02 -.524E+02 -.179E+03 -.253E+02 -.329E+00 -.303E+01 -.298E+00 0.234E-03 0.678E-04 0.132E-03
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.242E+02 -.172E+01 -.252E+01 -.258E+00 0.915E-04 0.108E-04 0.201E-04
-.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.276E+01 -.199E+00 0.254E+01 -.716E-04 0.218E-03 -.144E-03
0.870E+02 -.525E+02 -.862E+02 -.841E+02 0.520E+02 0.850E+02 -.289E+01 0.563E+00 0.122E+01 -.409E-03 0.287E-03 -.297E-03
0.575E+02 -.146E+03 -.605E+02 -.553E+02 0.145E+03 0.591E+02 -.217E+01 0.170E+01 0.140E+01 -.105E-03 0.535E-05 -.953E-05
0.779E+02 0.538E+02 -.247E+01 -.802E+02 -.557E+02 0.916E+00 0.230E+01 0.187E+01 0.153E+01 0.293E-03 -.290E-04 0.173E-03
0.111E+03 0.226E+02 -.204E+02 -.112E+03 -.254E+02 0.222E+02 0.163E+00 0.285E+01 -.171E+01 0.142E-03 0.107E-04 0.334E-04
-.309E+02 -.160E+03 0.258E+02 0.326E+02 0.162E+03 -.269E+02 -.168E+01 -.252E+01 0.116E+01 0.422E-03 -.478E-03 0.349E-03
-.603E+02 0.935E+02 0.730E+02 0.619E+02 -.946E+02 -.739E+02 -.150E+01 0.110E+01 0.966E+00 -.674E-03 0.213E-03 0.192E-03
0.884E+01 0.161E+03 -.742E+02 -.905E+01 -.163E+03 0.755E+02 0.193E+00 0.219E+01 -.129E+01 -.916E-04 0.638E-03 -.127E-03
-.231E+02 -.487E+02 -.485E+02 0.214E+02 0.514E+02 0.487E+02 0.166E+01 -.270E+01 -.241E+00 -.187E-03 0.314E-03 -.257E-03
-.348E+02 -.865E+02 -.555E+02 0.327E+02 0.861E+02 0.581E+02 0.203E+01 0.400E+00 -.254E+01 -.724E-04 0.190E-04 -.676E-04
-.201E+03 0.100E+03 0.492E+02 0.203E+03 -.103E+03 -.507E+02 -.206E+01 0.230E+01 0.157E+01 0.454E-04 -.151E-03 -.110E-02
0.590E+02 0.946E+02 0.860E+02 -.609E+02 -.949E+02 -.877E+02 0.192E+01 0.347E+00 0.164E+01 0.419E-03 -.751E-03 -.570E-03
0.824E+02 0.109E+03 -.971E+02 -.837E+02 -.109E+03 0.990E+02 0.135E+01 0.210E+00 -.192E+01 -.175E-02 -.494E-03 -.262E-02
-.923E+02 -.582E+02 0.262E+03 0.128E+03 0.537E+02 -.273E+03 -.355E+02 0.454E+01 0.112E+02 0.267E-03 -.761E-04 0.199E-03
0.635E+02 -.544E+02 -.989E+02 -.701E+02 0.512E+02 0.116E+03 0.659E+01 0.322E+01 -.170E+02 0.803E-03 -.204E-03 0.435E-03
0.590E+02 -.111E+03 0.243E+03 -.253E+02 0.101E+03 -.242E+03 -.337E+02 0.944E+01 -.101E+01 0.211E-03 -.631E-04 0.696E-05
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0.680E+01 -.624E+02 -.270E+02 -.691E+01 0.648E+02 0.289E+02 0.979E-01 -.244E+01 -.190E+01 0.506E-04 -.153E-03 0.689E-06
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0.851E+02 -.183E+02 -.250E+02 -.919E+02 0.205E+02 0.238E+02 0.675E+01 -.217E+01 0.120E+01 0.266E-03 -.715E-04 -.144E-04
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0.167E+02 -.394E+01 -.799E+02 -.167E+02 0.302E+01 0.851E+02 0.974E-01 0.930E+00 -.529E+01 -.116E-03 0.131E-03 -.905E-04
0.461E+02 0.258E+02 0.714E+01 -.493E+02 -.295E+02 -.945E+01 0.323E+01 0.367E+01 0.230E+01 -.129E-03 0.633E-04 -.872E-04
0.425E+02 -.631E+02 -.862E+01 -.447E+02 0.679E+02 0.777E+01 0.218E+01 -.479E+01 0.842E+00 -.756E-04 0.909E-05 -.383E-04
0.119E+02 -.814E+02 0.139E+02 -.121E+02 0.863E+02 -.160E+02 0.185E+00 -.495E+01 0.209E+01 -.232E-04 0.151E-04 -.106E-04
0.433E+01 -.348E+02 -.733E+02 -.404E+01 0.353E+02 0.786E+02 -.296E+00 -.541E+00 -.531E+01 -.235E-04 0.107E-04 0.317E-04
0.627E+02 -.137E+02 -.729E+00 -.675E+02 0.114E+02 -.318E+00 0.477E+01 0.232E+01 0.103E+01 -.556E-04 -.111E-04 -.996E-05
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-.454E+02 0.149E+02 0.509E+02 0.462E+02 -.150E+02 -.538E+02 -.724E+00 0.160E+00 0.299E+01 -.183E-04 -.742E-04 -.706E-04
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0.384E+02 0.421E+02 -.543E+00 -.411E+02 -.434E+02 0.153E+01 0.264E+01 0.132E+01 -.986E+00 0.490E-04 -.468E-04 -.152E-03
0.799E+01 0.287E+00 0.514E+02 -.852E+01 0.151E+01 -.538E+02 0.534E+00 -.178E+01 0.249E+01 0.212E-04 -.125E-03 0.199E-04
0.397E+02 -.298E+01 -.262E+02 -.421E+02 0.494E+01 0.264E+02 0.235E+01 -.196E+01 -.214E+00 -.417E-03 0.119E-03 -.324E-03
0.187E+02 0.566E+02 -.243E+02 -.198E+02 -.594E+02 0.247E+02 0.105E+01 0.288E+01 -.376E+00 -.262E-03 -.287E-03 -.318E-03
-.269E+02 -.584E+02 -.536E+02 0.282E+02 0.653E+02 0.551E+02 -.131E+01 -.689E+01 -.154E+01 0.254E-03 0.125E-02 0.163E-03
-.752E+02 0.562E+02 -.447E+02 0.809E+02 -.603E+02 0.462E+02 -.571E+01 0.406E+01 -.149E+01 0.105E-02 -.703E-03 0.134E-03
-.686E+02 0.117E+02 0.655E+02 0.737E+02 -.102E+02 -.704E+02 -.508E+01 -.148E+01 0.488E+01 -.357E-03 -.111E-03 0.300E-03
-.333E+02 0.838E+02 -.318E+02 0.352E+02 -.893E+02 0.360E+02 -.187E+01 0.553E+01 -.420E+01 -.154E-03 0.337E-03 -.342E-03
-----------------------------------------------------------------------------------------------
0.416E+02 -.603E+02 -.320E+02 -.163E-12 0.441E-12 0.853E-13 -.415E+02 0.603E+02 0.320E+02 -.121E-02 0.474E-03 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08647 10.58338 4.57306 -0.015500 0.000050 0.017555
7.62601 7.96501 3.85620 -0.013255 -0.008352 -0.002754
3.72118 9.16216 3.10572 -0.008339 0.014437 -0.001714
19.73249 12.75218 7.60778 0.019547 0.009705 -0.015798
16.83032 11.57520 7.63600 0.019338 -0.000164 0.016405
18.22784 15.48650 7.58977 0.005328 0.026008 -0.005603
7.69501 9.82798 3.94743 0.021211 -0.010718 -0.028605
4.67892 10.75005 3.36722 -0.010079 0.000093 0.012737
10.44388 10.82582 5.09615 -0.021132 -0.004903 0.008331
13.12065 9.53389 5.11697 0.030502 0.005390 -0.011221
10.87413 8.48425 6.96302 -0.019389 -0.004104 0.006608
18.55022 11.46256 6.90369 -0.015819 0.006689 0.001820
19.66277 14.48294 6.92421 -0.014023 -0.034044 0.001346
19.46251 8.41349 6.84830 -0.031995 0.009684 0.009890
17.50349 6.39261 5.77814 0.014246 0.026755 -0.015680
17.35423 7.27844 8.70258 0.013512 0.011877 0.031256
8.06254 10.46519 2.46611 0.018129 0.001710 0.020802
8.90601 10.23344 4.99730 0.020234 0.017758 0.022987
5.39986 11.26413 1.94510 0.002440 0.018699 0.013440
3.62535 11.96917 3.80085 -0.016228 -0.007925 -0.015527
18.47755 11.61842 5.25790 -0.004976 0.029475 -0.008099
19.15868 9.97414 7.27248 -0.013751 -0.027592 0.000624
19.57798 14.24521 5.26813 -0.050597 0.018339 0.002790
21.07691 15.33376 7.16163 0.011939 -0.017208 0.011264
11.49045 9.57743 5.73259 -0.020264 0.004764 -0.014497
9.98614 9.22889 8.24192 -0.006011 0.005065 -0.010922
13.79779 11.12034 5.21278 0.000998 0.002012 0.021172
18.09672 7.37186 7.10844 -0.000127 -0.008810 -0.024883
18.39990 7.66785 10.01237 0.005693 0.001557 -0.001166
18.54237 5.13253 5.21068 -0.015772 0.021104 -0.007752
5.73186 10.02348 5.45597 0.016887 -0.004852 -0.002175
6.32211 11.60324 4.92635 0.011640 0.001154 -0.007299
7.30649 10.90040 2.02034 -0.017382 -0.014727 -0.015294
7.46690 7.50523 4.84276 -0.001481 0.006666 0.011553
8.57537 7.57907 3.45611 0.013241 -0.013169 -0.007017
6.82196 7.62840 3.18429 -0.005092 -0.008303 -0.003447
2.92884 9.29700 2.35315 -0.005046 -0.007908 0.003561
3.24853 8.81659 4.03874 -0.000257 -0.001659 -0.003995
4.38213 8.35656 2.75274 0.005143 -0.002293 0.000701
4.84331 11.73982 1.30840 -0.002856 -0.001620 -0.000413
2.76865 11.70856 4.17255 0.009284 0.014260 -0.009052
10.94531 11.23716 3.75570 0.013831 -0.003874 -0.007971
10.39119 12.00062 6.01418 -0.007499 -0.001199 0.003470
13.83109 8.47045 5.89462 -0.000513 0.015057 0.006191
13.17518 9.19303 3.66453 0.003712 0.000953 -0.019310
9.93513 7.50321 6.34767 -0.001575 -0.005224 -0.000261
12.05714 7.79725 7.54960 0.008834 -0.003151 0.015471
9.03643 9.54902 8.06575 -0.015182 -0.009634 -0.003893
10.45211 9.85345 8.89636 0.017037 -0.000348 0.008232
14.47321 11.42456 4.51559 0.010438 -0.009563 -0.009371
13.97212 11.57253 6.10762 -0.003984 -0.020632 -0.006607
19.62150 12.78408 8.70497 0.002850 0.008970 0.009135
20.75511 12.38249 7.40849 -0.016986 -0.014669 0.016325
18.85179 12.45961 4.92063 0.002028 -0.018060 0.012150
16.82168 11.38925 8.72120 0.028550 0.002897 -0.018474
16.17367 10.82792 7.16398 0.020234 -0.005543 -0.009046
16.38896 12.56857 7.45957 0.008058 0.005420 -0.004858
18.20100 16.49842 7.15671 -0.000474 -0.008509 -0.011877
18.30393 15.59367 8.68369 -0.002509 0.004171 0.006022
17.26159 15.00577 7.37771 -0.000443 -0.014874 -0.021142
19.79728 14.99921 4.69790 0.004447 -0.006499 -0.003857
21.08823 16.01261 7.85295 -0.005378 0.002118 0.012092
19.80819 8.31264 5.39774 0.009022 0.012302 -0.008592
20.63384 7.99428 7.67051 -0.002083 0.004301 0.007674
16.24698 5.76222 6.27353 -0.008004 -0.003318 0.004118
17.26133 7.24946 4.58332 0.003945 0.008780 0.013213
16.21857 8.24369 8.80259 -0.001192 -0.009353 -0.010481
16.86320 5.87949 8.87129 0.011872 0.001125 0.002582
18.59511 8.64462 10.21806 -0.004742 0.002072 0.008638
19.21763 7.09604 10.21112 -0.007237 -0.000511 -0.003266
19.27066 5.34522 4.53324 0.000983 -0.006146 0.002939
18.81666 4.35832 5.81040 0.002015 -0.001954 0.008826
-----------------------------------------------------------------------------------
total drift: 0.028318 -0.025151 -0.019249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5144010196 eV
energy without entropy= -383.5641648150 energy(sigma->0) = -383.53098895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.901
11 0.679 0.982 0.235 1.896
12 0.665 0.957 0.333 1.956
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.274 1.911
15 0.678 0.981 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.235 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.963 2.236 0.014 3.213
28 0.975 2.194 0.006 3.175
29 0.962 2.239 0.014 3.215
30 0.963 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
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 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 703.419
User time (sec): 629.873
System time (sec): 73.546
Elapsed time (sec): 704.650
Maximum memory used (kb): 1317952.
Average memory used (kb): N/A
Minor page faults: 409521
Major page faults: 0
Voluntary context switches: 13060