./iterations/neb0_image04_iter12_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:45:20
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.499 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210269150 0.527763910 0.318216900
0.262239380 0.397599980 0.269388380
0.132039180 0.456545150 0.219504480
0.649948620 0.638076680 0.494445400
0.553556890 0.580470100 0.495996460
0.599983630 0.775173020 0.494305490
0.264194410 0.490777260 0.276423040
0.163581760 0.536258170 0.237233060
0.355655310 0.539995290 0.352487610
0.444696850 0.475392490 0.353066980
0.370023570 0.422865850 0.476916190
0.610515240 0.574260660 0.446605240
0.647563770 0.724702670 0.449589320
0.640747590 0.421606790 0.442953850
0.575853260 0.320202600 0.372512190
0.570735030 0.366112710 0.567546780
0.276787750 0.523855070 0.178605470
0.304172420 0.511058310 0.347355020
0.188080950 0.562076190 0.142946150
0.128238220 0.597367720 0.264176790
0.608067480 0.582533840 0.336913750
0.630170270 0.499479960 0.470834800
0.643295530 0.713946530 0.339123530
0.695170140 0.766088220 0.465257110
0.390368060 0.477074350 0.394137600
0.340894120 0.460671130 0.562289680
0.466484660 0.555234300 0.358902660
0.595401070 0.369434680 0.461058970
0.605951170 0.384861510 0.654510720
0.610887150 0.257516280 0.335219860
0.198663460 0.499146510 0.376699930
0.218115090 0.578592050 0.342401040
0.251263860 0.543989780 0.147858060
0.257081850 0.374611470 0.335219730
0.293953160 0.378564570 0.242629570
0.235465370 0.380490120 0.224696120
0.105523320 0.462729840 0.169440190
0.116500230 0.438788160 0.281684830
0.154441680 0.416739770 0.195877150
0.169582130 0.585183600 0.099742440
0.099847620 0.585024860 0.290238590
0.372051430 0.559950030 0.262620890
0.354532600 0.598821590 0.413530670
0.468862860 0.423184290 0.405800070
0.446949650 0.458123790 0.256414390
0.338548800 0.373709560 0.436621630
0.409499690 0.388613170 0.516174180
0.309279680 0.477153580 0.551363230
0.356898560 0.491061470 0.606302580
0.489640190 0.570114860 0.313495970
0.472332180 0.577391710 0.418766760
0.645798790 0.639596930 0.567513660
0.684005040 0.619296800 0.481996330
0.620451990 0.624845410 0.315073450
0.553571790 0.570471990 0.568111950
0.531719250 0.543300810 0.464177850
0.538990000 0.630282800 0.484851710
0.599228400 0.825610510 0.464907960
0.602038430 0.780687960 0.567248360
0.567915390 0.751015230 0.479118430
0.651292470 0.751343970 0.301155620
0.695533310 0.801117530 0.509881360
0.652289020 0.416562040 0.346191820
0.679942980 0.401231730 0.497739260
0.534085450 0.288201490 0.405374540
0.567683600 0.363059820 0.292927600
0.533542660 0.415490920 0.573762490
0.553545960 0.296667750 0.579226590
0.612532300 0.433465680 0.669416820
0.632975000 0.355771290 0.667602610
0.635502910 0.268573370 0.290962330
0.620427070 0.219722740 0.376465860
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)
0.21026915 0.52776391 0.31821690
0.26223938 0.39759998 0.26938838
0.13203918 0.45654515 0.21950448
0.64994862 0.63807668 0.49444540
0.55355689 0.58047010 0.49599646
0.59998363 0.77517302 0.49430549
0.26419441 0.49077726 0.27642304
0.16358176 0.53625817 0.23723306
0.35565531 0.53999529 0.35248761
0.44469685 0.47539249 0.35306698
0.37002357 0.42286585 0.47691619
0.61051524 0.57426066 0.44660524
0.64756377 0.72470267 0.44958932
0.64074759 0.42160679 0.44295385
0.57585326 0.32020260 0.37251219
0.57073503 0.36611271 0.56754678
0.27678775 0.52385507 0.17860547
0.30417242 0.51105831 0.34735502
0.18808095 0.56207619 0.14294615
0.12823822 0.59736772 0.26417679
0.60806748 0.58253384 0.33691375
0.63017027 0.49947996 0.47083480
0.64329553 0.71394653 0.33912353
0.69517014 0.76608822 0.46525711
0.39036806 0.47707435 0.39413760
0.34089412 0.46067113 0.56228968
0.46648466 0.55523430 0.35890266
0.59540107 0.36943468 0.46105897
0.60595117 0.38486151 0.65451072
0.61088715 0.25751628 0.33521986
0.19866346 0.49914651 0.37669993
0.21811509 0.57859205 0.34240104
0.25126386 0.54398978 0.14785806
0.25708185 0.37461147 0.33521973
0.29395316 0.37856457 0.24262957
0.23546537 0.38049012 0.22469612
0.10552332 0.46272984 0.16944019
0.11650023 0.43878816 0.28168483
0.15444168 0.41673977 0.19587715
0.16958213 0.58518360 0.09974244
0.09984762 0.58502486 0.29023859
0.37205143 0.55995003 0.26262089
0.35453260 0.59882159 0.41353067
0.46886286 0.42318429 0.40580007
0.44694965 0.45812379 0.25641439
0.33854880 0.37370956 0.43662163
0.40949969 0.38861317 0.51617418
0.30927968 0.47715358 0.55136323
0.35689856 0.49106147 0.60630258
0.48964019 0.57011486 0.31349597
0.47233218 0.57739171 0.41876676
0.64579879 0.63959693 0.56751366
0.68400504 0.61929680 0.48199633
0.62045199 0.62484541 0.31507345
0.55357179 0.57047199 0.56811195
0.53171925 0.54330081 0.46417785
0.53899000 0.63028280 0.48485171
0.59922840 0.82561051 0.46490796
0.60203843 0.78068796 0.56724836
0.56791539 0.75101523 0.47911843
0.65129247 0.75134397 0.30115562
0.69553331 0.80111753 0.50988136
0.65228902 0.41656204 0.34619182
0.67994298 0.40123173 0.49773926
0.53408545 0.28820149 0.40537454
0.56768360 0.36305982 0.29292760
0.53354266 0.41549092 0.57376249
0.55354596 0.29666775 0.57922659
0.61253230 0.43346568 0.66941682
0.63297500 0.35577129 0.66760261
0.63550291 0.26857337 0.29096233
0.62042707 0.21972274 0.37646586
position of ions in cartesian coordinates (Angst):
6.30807450 10.55527820 4.77325350
7.86718140 7.95199960 4.04082570
3.96117540 9.13090300 3.29256720
19.49845860 12.76153360 7.41668100
16.60670670 11.60940200 7.43994690
17.99950890 15.50346040 7.41458235
7.92583230 9.81554520 4.14634560
4.90745280 10.72516340 3.55849590
10.66965930 10.79990580 5.28731415
13.34090550 9.50784980 5.29600470
11.10070710 8.45731700 7.15374285
18.31545720 11.48521320 6.69907860
19.42691310 14.49405340 6.74383980
19.22242770 8.43213580 6.64430775
17.27559780 6.40405200 5.58768285
17.12205090 7.32225420 8.51320170
8.30363250 10.47710140 2.67908205
9.12517260 10.22116620 5.21032530
5.64242850 11.24152380 2.14419225
3.84714660 11.94735440 3.96265185
18.24202440 11.65067680 5.05370625
18.90510810 9.98959920 7.06252200
19.29886590 14.27893060 5.08685295
20.85510420 15.32176440 6.97885665
11.71104180 9.54148700 5.91206400
10.22682360 9.21342260 8.43434520
13.99453980 11.10468600 5.38353990
17.86203210 7.38869360 6.91588455
18.17853510 7.69723020 9.81766080
18.32661450 5.15032560 5.02829790
5.95990380 9.98293020 5.65049895
6.54345270 11.57184100 5.13601560
7.53791580 10.87979560 2.21787090
7.71245550 7.49222940 5.02829595
8.81859480 7.57129140 3.63944355
7.06396110 7.60980240 3.37044180
3.16569960 9.25459680 2.54160285
3.49500690 8.77576320 4.22527245
4.63325040 8.33479540 2.93815725
5.08746390 11.70367200 1.49613660
2.99542860 11.70049720 4.35357885
11.16154290 11.19900060 3.93931335
10.63597800 11.97643180 6.20296005
14.06588580 8.46368580 6.08700105
13.40848950 9.16247580 3.84621585
10.15646400 7.47419120 6.54932445
12.28499070 7.77226340 7.74261270
9.27839040 9.54307160 8.27044845
10.70695680 9.82122940 9.09453870
14.68920570 11.40229720 4.70243955
14.16996540 11.54783420 6.28150140
19.37396370 12.79193860 8.51270490
20.52015120 12.38593600 7.22994495
18.61355970 12.49690820 4.72610175
16.60715370 11.40943980 8.52167925
15.95157750 10.86601620 6.96266775
16.16970000 12.60565600 7.27277565
17.97685200 16.51221020 6.97361940
18.06115290 15.61375920 8.50872540
17.03746170 15.02030460 7.18677645
19.53877410 15.02687940 4.51733430
20.86599930 16.02235060 7.64822040
19.56867060 8.33124080 5.19287730
20.39828940 8.02463460 7.46608890
16.02256350 5.76402980 6.08061810
17.03050800 7.26119640 4.39391400
16.00627980 8.30981840 8.60643735
16.60637880 5.93335500 8.68839885
18.37596900 8.66931360 10.04125230
18.98925000 7.11542580 10.01403915
19.06508730 5.37146740 4.36443495
18.61281210 4.39445480 5.64698790
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2385
Maximum index for augmentation-charges 1428 (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) : 0.1449662E+04 (-0.4420131E+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 = 14405.14982483
-Hartree energ DENC = -19922.86052172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95407910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992180
eigenvalues EBANDS = -1102.44146471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.66179149 eV
energy without entropy = 1449.65186969 energy(sigma->0) = 1449.65848422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224256E+04 (-0.1149649E+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 = 14405.14982483
-Hartree energ DENC = -19922.86052172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95407910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05530385
eigenvalues EBANDS = -2326.74246048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.40617778 eV
energy without entropy = 225.35087392 energy(sigma->0) = 225.38774316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877553E+03 (-0.5844280E+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 = 14405.14982483
-Hartree energ DENC = -19922.86052172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95407910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02176268
eigenvalues EBANDS = -2914.46426183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.34916475 eV
energy without entropy = -362.37092742 energy(sigma->0) = -362.35641897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095957E+02 (-0.7069831E+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 = 14405.14982483
-Hartree energ DENC = -19922.86052172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95407910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923118
eigenvalues EBANDS = -2985.44130039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30873480 eV
energy without entropy = -433.34796598 energy(sigma->0) = -433.32181186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587864E+01 (-0.1585420E+01)
number of electron 184.0000095 magnetization
augmentation part 8.2852149 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -19922.86052172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95407910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949856
eigenvalues EBANDS = -2987.02943128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89659831 eV
energy without entropy = -434.93609688 energy(sigma->0) = -434.90976450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587938E+02 (-0.1476207E+02)
number of electron 184.0000079 magnetization
augmentation part 6.3926424 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20351.25521977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23427124
PAW double counting = 10123.58356089 -9978.09149265
entropy T*S EENTRO = 0.04946671
eigenvalues EBANDS = -2532.92933534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01721849 eV
energy without entropy = -389.06668520 energy(sigma->0) = -389.03370739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449631E+01 (-0.1349221E+01)
number of electron 184.0000077 magnetization
augmentation part 6.1004886 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20494.23710018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43143090
PAW double counting = 15021.80947651 -14877.04010994
entropy T*S EENTRO = 0.02863400
eigenvalues EBANDS = -2393.95144889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56758717 eV
energy without entropy = -385.59622117 energy(sigma->0) = -385.57713184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463175E+01 (-0.2152478E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1960890 magnetization
Broyden mixing:
rms(total) = 0.43404E+00 rms(broyden)= 0.43396E+00
rms(prec ) = 0.45333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2735 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20567.54981628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39939632
PAW double counting = 17235.71106644 -17091.15256623
entropy T*S EENTRO = 0.03927340
eigenvalues EBANDS = -2322.94329582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10441175 eV
energy without entropy = -384.14368515 energy(sigma->0) = -384.11750288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5396217E+00 (-0.1604273E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1687007 magnetization
Broyden mixing:
rms(total) = 0.13501E+00 rms(broyden)= 0.13486E+00
rms(prec ) = 0.15368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.2849 1.1090 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20650.42426918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58708868
PAW double counting = 18927.75026238 -18783.49934589
entropy T*S EENTRO = 0.02397243
eigenvalues EBANDS = -2243.39402893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56479008 eV
energy without entropy = -383.58876251 energy(sigma->0) = -383.57278089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6927334E-01 (-0.2930208E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1608275 magnetization
Broyden mixing:
rms(total) = 0.10715E+00 rms(broyden)= 0.10695E+00
rms(prec ) = 0.12419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.3135 1.0620 1.0620 0.7640 0.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20667.07466764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00524318
PAW double counting = 18982.81246274 -18838.53088024
entropy T*S EENTRO = 0.03738507
eigenvalues EBANDS = -2227.13659029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49551674 eV
energy without entropy = -383.53290181 energy(sigma->0) = -383.50797843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2077199E-01 (-0.3176645E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1561788 magnetization
Broyden mixing:
rms(total) = 0.10150E+00 rms(broyden)= 0.10128E+00
rms(prec ) = 0.11921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.2624 1.0999 1.0999 1.2984 0.9246 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20676.00731717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21568292
PAW double counting = 19014.03669450 -18869.73387996
entropy T*S EENTRO = 0.04183518
eigenvalues EBANDS = -2218.41929065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47474475 eV
energy without entropy = -383.51657993 energy(sigma->0) = -383.48868981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1855846E-01 (-0.2949065E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1597095 magnetization
Broyden mixing:
rms(total) = 0.94169E-01 rms(broyden)= 0.93900E-01
rms(prec ) = 0.10739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.1327 1.7812 1.0606 1.0606 0.7325 0.7325 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20690.67573055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43717414
PAW double counting = 19001.34558917 -18856.98712660
entropy T*S EENTRO = 0.04153981
eigenvalues EBANDS = -2204.00916268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45618629 eV
energy without entropy = -383.49772610 energy(sigma->0) = -383.47003289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2446378E-01 (-0.1039232E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1554761 magnetization
Broyden mixing:
rms(total) = 0.60776E-01 rms(broyden)= 0.60548E-01
rms(prec ) = 0.73537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.1131 2.1131 1.0852 1.0852 0.7047 0.7047 0.4750 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20700.02078902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60728151
PAW double counting = 18991.18877561 -18846.80908299
entropy T*S EENTRO = 0.04562533
eigenvalues EBANDS = -2194.83506337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43172250 eV
energy without entropy = -383.47734783 energy(sigma->0) = -383.44693095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1010846E-01 (-0.3916338E-02)
number of electron 184.0000077 magnetization
augmentation part 6.1536772 magnetization
Broyden mixing:
rms(total) = 0.40488E-01 rms(broyden)= 0.40405E-01
rms(prec ) = 0.51158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5501 2.5501 1.0946 1.0946 0.8865 0.8865 0.8140 0.4252 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20711.76146747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79757021
PAW double counting = 18982.89217510 -18838.48605435
entropy T*S EENTRO = 0.04441676
eigenvalues EBANDS = -2183.29978473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42161404 eV
energy without entropy = -383.46603081 energy(sigma->0) = -383.43641963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3213648E-02 (-0.2448714E-02)
number of electron 184.0000077 magnetization
augmentation part 6.1506919 magnetization
Broyden mixing:
rms(total) = 0.32898E-01 rms(broyden)= 0.32728E-01
rms(prec ) = 0.39978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.6781 2.6781 1.1244 1.1244 0.9995 0.8259 0.8259 0.5178 0.5178 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20729.91644930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06219562
PAW double counting = 18960.97632518 -18816.53539879
entropy T*S EENTRO = 0.04569243
eigenvalues EBANDS = -2165.44229597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41840040 eV
energy without entropy = -383.46409283 energy(sigma->0) = -383.43363121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2029733E-02 (-0.7053587E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1504064 magnetization
Broyden mixing:
rms(total) = 0.18624E-01 rms(broyden)= 0.18560E-01
rms(prec ) = 0.24876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
3.2267 2.5661 1.0900 1.0900 0.8885 0.8885 0.9642 0.7579 0.7579 0.4116
0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20735.88360953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13206528
PAW double counting = 18953.33068739 -18808.88309361
entropy T*S EENTRO = 0.04687332
eigenvalues EBANDS = -2159.55488341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42043013 eV
energy without entropy = -383.46730345 energy(sigma->0) = -383.43605457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6223497E-02 (-0.3903639E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1495122 magnetization
Broyden mixing:
rms(total) = 0.13990E-01 rms(broyden)= 0.13977E-01
rms(prec ) = 0.18732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
3.4740 2.5196 1.2326 1.2326 1.0698 0.8591 0.8591 0.8517 0.8517 0.6245
0.4405 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20743.87314382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20295031
PAW double counting = 18934.87917128 -18790.42175607
entropy T*S EENTRO = 0.04920186
eigenvalues EBANDS = -2151.65460762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42665363 eV
energy without entropy = -383.47585548 energy(sigma->0) = -383.44305425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7497321E-02 (-0.2638332E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1488120 magnetization
Broyden mixing:
rms(total) = 0.11654E-01 rms(broyden)= 0.11626E-01
rms(prec ) = 0.15306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
3.6464 2.5711 1.5032 1.5032 1.0008 1.0008 1.0253 1.0253 0.7754 0.7754
0.5836 0.4337 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20749.15943124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24063185
PAW double counting = 18929.61192695 -18785.15447821
entropy T*S EENTRO = 0.05101012
eigenvalues EBANDS = -2146.41534085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43415095 eV
energy without entropy = -383.48516107 energy(sigma->0) = -383.45115432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1214068E-01 (-0.8582271E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1484099 magnetization
Broyden mixing:
rms(total) = 0.28417E-01 rms(broyden)= 0.28351E-01
rms(prec ) = 0.30892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
3.7950 2.4959 1.4567 1.4567 0.9421 0.9421 0.9934 0.7898 0.7898 0.6739
0.6739 0.5840 0.4090 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20754.60992661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25654445
PAW double counting = 18925.81938146 -18781.36154254
entropy T*S EENTRO = 0.04891459
eigenvalues EBANDS = -2140.99119342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44629163 eV
energy without entropy = -383.49520622 energy(sigma->0) = -383.46259650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7785629E-03 (-0.1786380E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1490912 magnetization
Broyden mixing:
rms(total) = 0.14291E-01 rms(broyden)= 0.14272E-01
rms(prec ) = 0.15705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.9782 2.5108 1.8025 1.2878 0.8898 0.8898 1.0293 1.0293 0.7706 0.7706
0.7463 0.7463 0.4197 0.4197 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20755.32550516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26506923
PAW double counting = 18925.70382709 -18781.24492615
entropy T*S EENTRO = 0.04981061
eigenvalues EBANDS = -2140.28531911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44551307 eV
energy without entropy = -383.49532368 energy(sigma->0) = -383.46211661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2612722E-02 (-0.4676207E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1489990 magnetization
Broyden mixing:
rms(total) = 0.10612E-01 rms(broyden)= 0.10605E-01
rms(prec ) = 0.11915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
5.2995 2.6646 2.3740 1.1236 1.1236 1.1471 1.0549 1.0549 0.8693 0.8693
0.7321 0.7321 0.6375 0.4223 0.4223 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20756.71656746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27222157
PAW double counting = 18925.95665527 -18781.49763546
entropy T*S EENTRO = 0.05003063
eigenvalues EBANDS = -2138.90436077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44812579 eV
energy without entropy = -383.49815642 energy(sigma->0) = -383.46480267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6634462E-02 (-0.6439056E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485618 magnetization
Broyden mixing:
rms(total) = 0.98825E-02 rms(broyden)= 0.98763E-02
rms(prec ) = 0.10967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
5.9602 2.7588 2.3050 1.2913 1.2913 1.2019 1.0995 1.0995 0.9735 0.9735
0.7478 0.7478 0.6429 0.6429 0.4254 0.4254 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20759.94794649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28411042
PAW double counting = 18926.61285907 -18782.15259012
entropy T*S EENTRO = 0.04965131
eigenvalues EBANDS = -2135.69237487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45476025 eV
energy without entropy = -383.50441157 energy(sigma->0) = -383.47131069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5343959E-02 (-0.8938975E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1484459 magnetization
Broyden mixing:
rms(total) = 0.41360E-02 rms(broyden)= 0.41057E-02
rms(prec ) = 0.46605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
6.1893 2.9013 2.3934 1.6568 1.0694 1.0694 1.1963 1.1963 0.9825 0.9825
0.7548 0.7548 0.6773 0.6773 0.6065 0.4259 0.4259 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20761.19576500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28322416
PAW double counting = 18929.24222146 -18784.78128899
entropy T*S EENTRO = 0.05020172
eigenvalues EBANDS = -2134.45022800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46010421 eV
energy without entropy = -383.51030594 energy(sigma->0) = -383.47683812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2379717E-02 (-0.2080477E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485350 magnetization
Broyden mixing:
rms(total) = 0.34219E-02 rms(broyden)= 0.34173E-02
rms(prec ) = 0.38108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
6.7223 3.0679 2.4177 1.2256 1.2256 1.2687 1.2320 1.2320 1.0413 1.0413
0.7401 0.7401 0.7958 0.7958 0.6300 0.6300 0.4265 0.4265 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20761.50610442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27853361
PAW double counting = 18930.86425277 -18786.40297812
entropy T*S EENTRO = 0.04999302
eigenvalues EBANDS = -2134.13771123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46248393 eV
energy without entropy = -383.51247696 energy(sigma->0) = -383.47914827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1764020E-02 (-0.7656030E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1485425 magnetization
Broyden mixing:
rms(total) = 0.34861E-02 rms(broyden)= 0.34850E-02
rms(prec ) = 0.38963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
7.1826 3.3730 2.3672 1.8799 1.8799 1.0176 1.0176 1.0858 1.0858 1.1248
0.7558 0.7558 0.8960 0.8199 0.8199 0.6825 0.6825 0.4262 0.4262 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20761.83471086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27650080
PAW double counting = 18931.23548212 -18786.77386829
entropy T*S EENTRO = 0.04992181
eigenvalues EBANDS = -2133.80910396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46424795 eV
energy without entropy = -383.51416976 energy(sigma->0) = -383.48088855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2063157E-02 (-0.1475538E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485825 magnetization
Broyden mixing:
rms(total) = 0.10545E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.12586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
7.5219 3.6998 2.2812 2.2812 1.5340 1.5340 1.0498 1.0498 1.0986 1.0986
0.8826 0.8826 0.9218 0.7503 0.7503 0.6958 0.6626 0.6626 0.4263 0.4263
0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.07006564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27272843
PAW double counting = 18931.44858339 -18786.98655941
entropy T*S EENTRO = 0.05020896
eigenvalues EBANDS = -2133.57273727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46631111 eV
energy without entropy = -383.51652007 energy(sigma->0) = -383.48304743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7523364E-03 (-0.5357099E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1485926 magnetization
Broyden mixing:
rms(total) = 0.16559E-02 rms(broyden)= 0.16523E-02
rms(prec ) = 0.18429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
7.5126 3.8644 2.3635 2.3635 1.5099 1.5099 1.0421 1.0421 1.0694 1.0694
0.9523 0.9523 0.9394 0.7479 0.7479 0.6975 0.6975 0.6796 0.6415 0.4263
0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.15713532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27125400
PAW double counting = 18931.52323002 -18787.06114026
entropy T*S EENTRO = 0.05030223
eigenvalues EBANDS = -2133.48510455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46706344 eV
energy without entropy = -383.51736568 energy(sigma->0) = -383.48383086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3888097E-03 (-0.8190473E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1485498 magnetization
Broyden mixing:
rms(total) = 0.11214E-02 rms(broyden)= 0.11212E-02
rms(prec ) = 0.12677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
7.9387 4.4934 2.5262 2.5262 1.5913 1.5913 1.0134 1.0134 1.2272 1.2272
1.1436 0.9097 0.9097 0.7441 0.7441 0.8943 0.8943 0.7181 0.6794 0.6794
0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.16606688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27040670
PAW double counting = 18931.56000397 -18787.09809326
entropy T*S EENTRO = 0.05027527
eigenvalues EBANDS = -2133.47550849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46745225 eV
energy without entropy = -383.51772752 energy(sigma->0) = -383.48421068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5467557E-03 (-0.2803838E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1485132 magnetization
Broyden mixing:
rms(total) = 0.68488E-03 rms(broyden)= 0.68288E-03
rms(prec ) = 0.75967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
8.0204 4.9298 2.5790 2.5790 1.9518 1.9518 1.0413 1.0413 1.1612 1.1612
1.1470 1.1470 1.0934 0.7459 0.7459 0.8827 0.8827 0.6886 0.6886 0.7393
0.7393 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.23802161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26949125
PAW double counting = 18931.48762209 -18787.02583239
entropy T*S EENTRO = 0.05023972
eigenvalues EBANDS = -2133.40302849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46799901 eV
energy without entropy = -383.51823873 energy(sigma->0) = -383.48474558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1902113E-03 (-0.4853322E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1485045 magnetization
Broyden mixing:
rms(total) = 0.39865E-03 rms(broyden)= 0.39796E-03
rms(prec ) = 0.45351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
8.4088 5.3089 2.8250 2.6578 1.9371 1.9371 1.2722 1.2722 1.0329 1.0329
1.2001 1.2001 0.8962 0.8962 0.7453 0.7453 1.0020 0.8293 0.8293 0.6824
0.6824 0.6862 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.27039115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26957106
PAW double counting = 18931.47703864 -18787.01533592
entropy T*S EENTRO = 0.05022465
eigenvalues EBANDS = -2133.37082693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46818922 eV
energy without entropy = -383.51841387 energy(sigma->0) = -383.48493077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6994292E-04 (-0.4342369E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1485118 magnetization
Broyden mixing:
rms(total) = 0.29814E-03 rms(broyden)= 0.29698E-03
rms(prec ) = 0.33047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
8.4383 5.3673 2.9378 2.5746 1.8597 1.8597 1.0242 1.0242 1.1441 1.1441
1.2155 1.2155 1.0635 0.9557 0.9557 0.7464 0.7464 0.8375 0.8375 0.6838
0.6838 0.6898 0.6898 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.28368374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26931662
PAW double counting = 18931.34920292 -18786.88745174
entropy T*S EENTRO = 0.05019562
eigenvalues EBANDS = -2133.35736927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46825916 eV
energy without entropy = -383.51845479 energy(sigma->0) = -383.48499104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1459088E-04 (-0.9841794E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1485131 magnetization
Broyden mixing:
rms(total) = 0.27334E-03 rms(broyden)= 0.27318E-03
rms(prec ) = 0.30141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
8.4971 5.6092 2.9723 2.5704 2.0302 2.0302 1.3870 1.3870 1.3958 1.0495
1.0495 1.1863 1.1863 1.0966 0.8771 0.8771 0.7444 0.7444 0.8821 0.8821
0.6826 0.6826 0.7265 0.7265 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.28495194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26931891
PAW double counting = 18931.34080351 -18786.87904635
entropy T*S EENTRO = 0.05019346
eigenvalues EBANDS = -2133.35612179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46827375 eV
energy without entropy = -383.51846722 energy(sigma->0) = -383.48500491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5458018E-04 (-0.2744168E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484894 magnetization
Broyden mixing:
rms(total) = 0.39956E-03 rms(broyden)= 0.39918E-03
rms(prec ) = 0.43059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
8.5997 5.8051 3.0757 2.6951 2.1136 2.1136 1.4422 1.4422 1.2036 1.2036
1.0492 1.0492 1.0582 1.0582 0.8911 0.8911 0.7450 0.7450 0.8984 0.8984
0.6868 0.6868 0.7783 0.7783 0.7228 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.29228842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26935444
PAW double counting = 18931.34028954 -18786.87858501
entropy T*S EENTRO = 0.05017791
eigenvalues EBANDS = -2133.34880722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46832834 eV
energy without entropy = -383.51850625 energy(sigma->0) = -383.48505431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1546093E-04 (-0.7529269E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1484886 magnetization
Broyden mixing:
rms(total) = 0.24556E-03 rms(broyden)= 0.24546E-03
rms(prec ) = 0.26225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
8.6565 6.1028 3.3697 2.6862 2.3684 2.3684 1.5762 1.0858 1.0858 1.2956
1.2956 1.0366 1.0366 1.1681 1.1681 0.8972 0.8972 0.7449 0.7449 0.9506
0.8665 0.8665 0.3897 0.4263 0.4263 0.6822 0.6822 0.6939 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.29639727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26932591
PAW double counting = 18931.28337445 -18786.82163031
entropy T*S EENTRO = 0.05019181
eigenvalues EBANDS = -2133.34473881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46834380 eV
energy without entropy = -383.51853561 energy(sigma->0) = -383.48507440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1547471E-04 (-0.1455981E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1485111 magnetization
Broyden mixing:
rms(total) = 0.10180E-03 rms(broyden)= 0.10109E-03
rms(prec ) = 0.10922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
8.7142 6.3769 3.3803 2.6388 2.6388 1.9521 1.9521 1.3424 1.3424 1.0300
1.0300 1.0377 1.0377 1.1667 1.1667 0.9179 0.9179 0.7450 0.7450 0.9381
0.8556 0.8556 0.7549 0.7549 0.6859 0.6859 0.7049 0.4263 0.4263 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.29985542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26932303
PAW double counting = 18931.24784327 -18786.78605024
entropy T*S EENTRO = 0.05020513
eigenvalues EBANDS = -2133.34135547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46835927 eV
energy without entropy = -383.51856440 energy(sigma->0) = -383.48509431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3865387E-05 (-0.3437513E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1485111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.14982483
-Hartree energ DENC = -20762.30261865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26940079
PAW double counting = 18931.29461496 -18786.83285911
entropy T*S EENTRO = 0.05020191
eigenvalues EBANDS = -2133.33863346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46836314 eV
energy without entropy = -383.51856505 energy(sigma->0) = -383.48509711
--------------------------------------------------------------------------------------------------------
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 -57.5834 2 -57.4203 3 -57.9647 4 -57.6561 5 -57.5676
6 -58.0289 7 -93.0644 8 -93.5203 9 -93.0484 10 -92.7854
11 -92.7663 12 -93.1895 13 -93.5830 14 -93.1326 15 -92.8180
16 -92.7831 17 -79.3662 18 -79.7093 19 -80.4303 20 -80.2447
21 -79.5297 22 -79.8180 23 -80.5094 24 -80.2999 25 -71.9736
26 -72.2129 27 -72.2422 28 -71.9314 29 -72.1464 30 -72.3235
31 -41.6988 32 -41.6054 33 -43.4083 34 -41.2178 35 -41.1741
36 -41.2766 37 -41.7608 38 -41.7972 39 -41.7316 40 -44.7523
41 -44.6884 42 -39.7512 43 -39.7309 44 -39.7114 45 -39.7656
46 -39.7141 47 -39.7972 48 -42.9113 49 -42.9264 50 -42.9113
51 -42.9778 52 -41.7769 53 -41.6888 54 -43.5612 55 -41.3955
56 -41.3494 57 -41.5055 58 -41.8220 59 -41.8522 60 -41.8023
61 -44.8309 62 -44.7429 63 -39.9133 64 -39.8408 65 -39.8383
66 -39.8254 67 -39.7304 68 -39.7886 69 -42.9049 70 -42.9104
71 -43.0300 72 -43.0451
E-fermi : -5.1762 XC(G=0): -1.0309 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -25.0060 2.00000
3 -24.5202 2.00000
4 -24.4496 2.00000
5 -24.1718 2.00000
6 -24.0601 2.00000
7 -23.6627 2.00000
8 -23.5277 2.00000
9 -20.5184 2.00000
10 -20.5096 2.00000
11 -20.3251 2.00000
12 -20.3218 2.00000
13 -19.5424 2.00000
14 -19.5392 2.00000
15 -17.3064 2.00000
16 -17.2261 2.00000
17 -16.8228 2.00000
18 -16.6979 2.00000
19 -16.4206 2.00000
20 -16.2737 2.00000
21 -13.7216 2.00000
22 -13.5925 2.00000
23 -13.3769 2.00000
24 -13.2288 2.00000
25 -12.8083 2.00000
26 -12.7557 2.00000
27 -12.5709 2.00000
28 -12.5118 2.00000
29 -12.2693 2.00000
30 -12.1366 2.00000
31 -11.7094 2.00000
32 -11.6243 2.00000
33 -11.4378 2.00000
34 -11.3501 2.00000
35 -11.3057 2.00000
36 -11.3001 2.00000
37 -10.5639 2.00000
38 -10.5156 2.00000
39 -10.2516 2.00000
40 -10.1736 2.00000
41 -10.0216 2.00000
42 -9.9211 2.00000
43 -9.8602 2.00000
44 -9.7818 2.00000
45 -9.6604 2.00000
46 -9.6424 2.00000
47 -9.5515 2.00000
48 -9.5192 2.00000
49 -9.4480 2.00000
50 -9.3897 2.00000
51 -9.2866 2.00000
52 -9.2024 2.00000
53 -9.1610 2.00000
54 -9.0990 2.00000
55 -9.0760 2.00000
56 -8.9384 2.00000
57 -8.8137 2.00000
58 -8.7126 2.00000
59 -8.6393 2.00000
60 -8.6359 2.00000
61 -8.4766 2.00000
62 -8.4438 2.00000
63 -8.2233 2.00000
64 -8.1794 2.00000
65 -8.1086 2.00000
66 -8.0703 2.00000
67 -7.9250 2.00000
68 -7.9229 2.00000
69 -7.8659 2.00000
70 -7.7885 2.00000
71 -7.5298 2.00000
72 -7.4656 2.00000
73 -7.4375 2.00000
74 -7.3500 2.00000
75 -7.1980 2.00000
76 -7.1124 2.00000
77 -7.0642 2.00000
78 -7.0365 2.00000
79 -6.8830 2.00000
80 -6.8514 2.00000
81 -6.7784 2.00000
82 -6.7289 2.00000
83 -6.7143 2.00000
84 -6.5628 2.00000
85 -6.1018 2.00000
86 -6.0513 2.00000
87 -5.9490 2.00000
88 -5.8896 2.00001
89 -5.3857 2.05873
90 -5.3848 2.05802
91 -5.3365 1.98072
92 -5.3114 1.90253
93 -0.8337 -0.00000
94 -0.7628 -0.00000
95 -0.3715 -0.00000
96 -0.3110 -0.00000
97 -0.1958 -0.00000
98 -0.1079 -0.00000
99 -0.0473 -0.00000
100 -0.0143 -0.00000
101 0.1504 0.00000
102 0.2526 0.00000
103 0.2873 0.00000
104 0.3425 0.00000
105 0.3856 0.00000
106 0.4087 0.00000
107 0.5247 0.00000
108 0.5365 0.00000
109 0.5616 0.00000
110 0.6134 0.00000
111 0.6534 0.00000
112 0.6688 0.00000
113 0.6772 0.00000
114 0.7050 0.00000
115 0.7517 0.00000
116 0.7785 0.00000
117 0.8072 0.00000
118 0.8212 0.00000
119 0.8400 0.00000
120 0.8564 0.00000
121 0.9117 0.00000
122 0.9226 0.00000
123 0.9363 0.00000
124 1.0516 0.00000
125 1.0648 0.00000
126 1.0824 0.00000
127 1.0970 0.00000
128 1.1175 0.00000
129 1.1621 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4999.09472 3983.76858 5422.27372 645.51763 -455.94149 1352.13095
Hartree 6975.59653 6118.15302 7668.55639 545.97084 -383.82905 1301.77775
E(xc) -723.86219 -724.16325 -723.95699 0.27562 -0.29941 -0.05872
Local -13966.12489-12090.98886-15058.24678 -1183.71643 818.06826 -2655.77414
n-local -65.31799 -62.98816 -64.70319 -0.07172 -0.25232 -1.30893
augment 10.94812 10.20332 10.07680 -0.35655 1.46372 -0.05336
Kinetic 2746.33355 2742.28665 2722.28218 -7.32959 20.83870 3.61967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5693934 -10.9659560 -10.9551178 0.2897905 0.0484120 0.3332188
in kB -1.8815603 -1.9521562 -1.9502268 0.0515884 0.0086183 0.0593195
external PRESSURE = -1.9279811 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.309E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.806E-04 -.400E-04 0.121E-03
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.316E+00 -.303E+01 -.266E+00 0.166E-03 -.311E-04 0.470E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.248E+00 0.139E-04 0.268E-05 0.422E-05
-.130E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.183E+00 0.257E+01 -.668E-04 0.489E-04 0.227E-04
0.713E+02 -.606E+02 -.946E+02 -.684E+02 0.599E+02 0.934E+02 -.280E+01 0.646E+00 0.130E+01 -.258E-03 0.114E-03 -.117E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 -.107E-03 -.307E-04 0.113E-03
0.833E+02 0.548E+02 -.125E+01 -.855E+02 -.566E+02 -.343E+00 0.217E+01 0.181E+01 0.159E+01 0.202E-03 -.360E-04 0.119E-03
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.234E+02 0.154E+00 0.287E+01 -.164E+01 -.160E-04 -.412E-04 0.417E-04
-.237E+02 -.159E+03 0.265E+02 0.253E+02 0.162E+03 -.277E+02 -.165E+01 -.245E+01 0.120E+01 0.448E-03 -.415E-03 0.258E-03
-.467E+02 0.962E+02 0.765E+02 0.483E+02 -.971E+02 -.774E+02 -.159E+01 0.922E+00 0.926E+00 -.592E-03 0.168E-03 0.155E-03
0.168E+02 0.163E+03 -.761E+02 -.170E+02 -.165E+03 0.775E+02 0.200E+00 0.215E+01 -.138E+01 0.115E-03 0.454E-03 -.313E-03
-.354E+02 -.505E+02 -.468E+02 0.337E+02 0.533E+02 0.473E+02 0.176E+01 -.280E+01 -.495E+00 -.173E-03 0.268E-03 -.182E-03
-.416E+02 -.891E+02 -.563E+02 0.396E+02 0.887E+02 0.589E+02 0.206E+01 0.407E+00 -.262E+01 -.491E-04 0.122E-05 -.359E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.195E+01 0.222E+01 0.148E+01 0.340E-03 0.130E-03 -.121E-03
0.531E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.182E+01 0.374E+00 0.159E+01 -.510E-03 0.189E-03 -.127E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.186E+00 -.194E+01 -.266E-03 0.358E-04 0.254E-03
-.866E+02 -.651E+02 0.261E+03 0.123E+03 0.624E+02 -.271E+03 -.360E+02 0.268E+01 0.104E+02 0.167E-03 -.932E-04 0.222E-04
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.690E+01 0.288E+01 -.177E+02 0.544E-03 -.161E-03 0.207E-03
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.168E+01 0.509E-04 -.725E-04 -.154E-03
0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.432E+02 -.158E+02 -.332E+02 0.858E+01 -.120E-04 -.383E-04 0.157E-03
-.341E+02 0.216E+02 0.293E+03 0.189E+02 -.503E+02 -.312E+03 0.152E+02 0.288E+02 0.186E+02 -.224E-03 0.501E-04 -.265E-03
-.207E+03 0.457E+02 -.839E+02 0.212E+03 -.440E+02 0.986E+02 -.532E+01 -.172E+01 -.148E+02 -.235E-04 0.329E-03 -.248E-03
-.856E+02 -.119E+03 0.250E+03 0.749E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.558E+01 -.701E-04 -.115E-03 -.250E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.460E+01 -.263E+02 0.139E+02 0.234E+02 -.268E-04 -.490E-04 0.337E-04
-.561E+01 0.497E+02 -.628E+01 0.546E+01 -.513E+02 0.672E+01 0.150E+00 0.159E+01 -.431E+00 0.618E-04 0.669E-04 0.115E-03
0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.564E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 0.115E-03 0.766E-04 -.221E-03
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0.901E+01 -.737E+02 -.428E+02 -.788E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.256E-04 0.174E-04 0.462E-04
0.452E+02 -.464E+02 0.774E+02 -.514E+02 0.497E+02 -.814E+02 0.614E+01 -.335E+01 0.394E+01 0.395E-05 0.351E-05 -.334E-04
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0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.968E-05 -.263E-04 -.250E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.237E-04 0.101E-06 0.807E-05
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0.281E+01 0.677E+02 0.277E+02 0.443E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.484E-06 0.143E-04 -.149E-05
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.565E+01 -.828E-06 0.138E-06 -.440E-04
0.113E+03 0.266E+00 -.450E+02 -.120E+03 -.214E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 0.381E-05 -.378E-05 0.310E-04
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0.828E+01 -.627E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.599E-01 -.245E+01 -.190E+01 0.445E-04 -.786E-04 0.112E-04
-.123E+02 0.412E+02 -.858E+01 0.138E+02 -.434E+02 0.102E+02 -.149E+01 0.213E+01 -.160E+01 -.136E-03 0.572E-04 -.292E-04
-.632E+01 0.228E+02 0.569E+02 0.644E+01 -.236E+02 -.599E+02 -.131E+00 0.725E+00 0.300E+01 -.619E-04 0.331E-04 0.629E-04
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.392E+00 0.194E+01 0.205E+01 0.125E+01 0.472E-04 0.641E-04 -.991E-05
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.491E-04 0.793E-04 -.689E-04
0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.108E-03 -.166E-04 -.210E-05
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 -.335E-04 -.348E-04 -.983E-04
-.404E+02 -.385E+02 0.697E+02 0.453E+02 0.407E+02 -.747E+02 -.486E+01 -.216E+01 0.488E+01 -.125E-03 -.314E-04 0.576E-04
0.186E+01 -.544E+02 -.592E+02 -.751E+00 0.576E+02 0.656E+02 -.118E+01 -.321E+01 -.636E+01 -.897E-04 -.599E-04 -.941E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.554E+00 -.100E+00 -.523E+01 -.247E-04 0.191E-04 0.437E-04
-.940E+02 0.160E+02 -.782E+01 0.989E+02 -.179E+02 0.698E+01 -.489E+01 0.182E+01 0.845E+00 0.963E-05 0.662E-05 -.798E-05
-.368E+02 -.629E+02 0.747E+02 0.398E+02 0.697E+02 -.776E+02 -.299E+01 -.687E+01 0.289E+01 -.424E-04 -.462E-04 -.195E-04
0.136E+02 -.448E+01 -.820E+02 -.136E+02 0.349E+01 0.873E+02 0.508E-01 0.101E+01 -.528E+01 -.592E-04 0.357E-04 0.452E-04
0.386E+02 0.247E+02 0.368E+01 -.418E+02 -.284E+02 -.600E+01 0.323E+01 0.370E+01 0.236E+01 -.109E-03 0.248E-04 -.350E-04
0.393E+02 -.665E+02 -.108E+02 -.415E+02 0.713E+02 0.100E+02 0.214E+01 -.481E+01 0.793E+00 -.685E-04 0.134E-04 -.276E-06
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.190E-04 -.546E-04 0.337E-04
0.399E+01 -.356E+02 -.736E+02 -.376E+01 0.361E+02 0.789E+02 -.230E+00 -.557E+00 -.532E+01 -.230E-04 -.121E-04 0.212E-04
0.618E+02 -.152E+02 -.429E+00 -.665E+02 0.129E+02 -.675E+00 0.474E+01 0.232E+01 0.110E+01 -.680E-05 -.207E-05 0.248E-04
-.357E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.505E+01 -.218E-04 -.573E-04 -.156E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.341E+00 -.605E+01 -.569E+01 -.979E-05 -.351E-04 0.799E-05
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.158E+00 0.298E+01 0.552E-04 0.541E-04 -.495E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 0.729E-04 0.696E-05 0.107E-04
0.369E+02 0.444E+02 0.233E-02 -.396E+02 -.457E+02 0.980E+00 0.263E+01 0.134E+01 -.984E+00 -.134E-03 0.438E-05 -.558E-05
0.650E+01 0.176E+01 0.527E+02 -.704E+01 0.226E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 -.860E-04 0.747E-04 -.478E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 -.905E-04 0.522E-04 0.294E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.454E-04 -.126E-04 0.302E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.275E-04 0.147E-03 0.564E-04
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.115E-03 -.450E-04 0.345E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.177E-03 0.599E-04 -.142E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.538E+01 -.431E+01 0.652E-04 -.163E-03 0.137E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.585E+02 -.317E+02 -.213E-12 -.568E-13 0.341E-12 -.392E+02 0.585E+02 0.317E+02 -.765E-03 0.118E-02 0.157E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30807 10.55528 4.77325 0.003713 -0.001285 0.001912
7.86718 7.95200 4.04083 -0.006845 -0.002821 0.000909
3.96118 9.13090 3.29257 -0.003370 0.000431 0.000851
19.49846 12.76153 7.41668 0.021181 0.004558 -0.005707
16.60671 11.60940 7.43995 0.035444 -0.039422 0.065849
17.99951 15.50346 7.41458 0.001212 0.009697 -0.005567
7.92583 9.81555 4.14635 -0.000182 -0.005940 -0.005487
4.90745 10.72516 3.55850 0.000728 -0.003324 0.001258
10.66966 10.79991 5.28731 -0.011110 0.003472 -0.001345
13.34091 9.50785 5.29600 -0.003527 0.023539 -0.012400
11.10071 8.45732 7.15374 -0.006989 -0.005781 0.004394
18.31546 11.48521 6.69908 0.029108 -0.004905 0.020659
19.42691 14.49405 6.74384 0.007361 0.012525 -0.003290
19.22243 8.43214 6.64431 0.009648 -0.014139 0.003782
17.27560 6.40405 5.58768 -0.001031 0.009961 0.003672
17.12205 7.32225 8.51320 0.007831 -0.001470 0.015553
8.30363 10.47710 2.67908 -0.007364 -0.010436 -0.013075
9.12517 10.22117 5.21033 -0.003868 0.004164 -0.001235
5.64243 11.24152 2.14419 -0.004717 0.004628 -0.005778
3.84715 11.94735 3.96265 -0.003893 -0.003265 0.007509
18.24202 11.65068 5.05371 -0.021846 -0.003082 0.014978
18.90511 9.98960 7.06252 0.004459 0.028094 0.000428
19.29887 14.27893 5.08685 0.009550 -0.006313 -0.003248
20.85510 15.32176 6.97886 -0.003464 0.000517 -0.005205
11.71104 9.54149 5.91206 -0.004631 -0.007544 0.001934
10.22682 9.21342 8.43435 0.000143 0.001351 0.007183
13.99454 11.10469 5.38354 -0.085785 -0.022396 -0.047741
17.86203 7.38869 6.91588 0.001267 0.000546 -0.009985
18.17854 7.69723 9.81766 -0.009496 0.002740 -0.005162
18.32661 5.15033 5.02830 0.002378 -0.009585 0.002697
5.95990 9.98293 5.65050 -0.000503 0.002390 -0.004035
6.54345 11.57184 5.13602 0.002028 0.001654 -0.003789
7.53792 10.87980 2.21787 0.001851 -0.001673 -0.001688
7.71246 7.49223 5.02830 -0.003367 -0.006407 0.004598
8.81859 7.57129 3.63944 0.002096 -0.003580 0.000266
7.06396 7.60980 3.37044 -0.000450 0.002497 0.000861
3.16570 9.25460 2.54160 0.000736 0.002755 0.000977
3.49501 8.77576 4.22527 -0.000661 0.003844 -0.001263
4.63325 8.33480 2.93816 -0.001570 -0.003633 0.000043
5.08746 11.70367 1.49614 -0.000490 0.000122 0.002919
2.99543 11.70050 4.35358 0.003339 -0.005718 0.000952
11.16154 11.19900 3.93931 0.001544 0.003525 -0.000684
10.63598 11.97643 6.20296 -0.000953 0.005903 0.005900
14.06589 8.46369 6.08700 -0.000253 0.003978 -0.004789
13.40849 9.16248 3.84622 -0.010477 -0.028016 -0.027389
10.15646 7.47419 6.54932 0.001559 -0.000522 -0.001005
12.28499 7.77226 7.74261 0.001850 -0.000181 -0.003419
9.27839 9.54307 8.27045 -0.006476 -0.001738 -0.003777
10.70696 9.82123 9.09454 -0.005289 -0.000978 -0.002320
14.68921 11.40230 4.70244 0.018786 -0.009397 -0.048477
14.16997 11.54783 6.28150 -0.069420 0.018839 -0.000785
19.37396 12.79194 8.51270 0.002799 -0.000436 0.002102
20.52015 12.38594 7.22994 0.014669 0.010490 -0.000304
18.61356 12.49691 4.72610 -0.001133 0.003719 -0.002998
16.60715 11.40944 8.52168 0.028031 0.025104 0.016907
15.95158 10.86602 6.96267 0.066324 -0.018655 0.033761
16.16970 12.60566 7.27278 0.002656 0.022839 0.009930
17.97685 16.51221 6.97362 0.001176 -0.005268 0.001942
18.06115 15.61376 8.50873 0.000807 0.002550 -0.000543
17.03746 15.02030 7.18678 -0.003857 0.002556 0.000538
19.53877 15.02688 4.51733 0.002439 0.001408 -0.002589
20.86600 16.02235 7.64822 -0.000205 0.005853 0.004290
19.56867 8.33124 5.19288 -0.000151 0.002113 0.004348
20.39829 8.02463 7.46609 0.001104 0.000922 0.001941
16.02256 5.76403 6.08062 0.000320 0.002075 -0.001388
17.03051 7.26120 4.39391 -0.000426 0.000594 0.000021
16.00628 8.30982 8.60644 -0.003707 -0.003418 0.005712
16.60638 5.93335 8.68840 0.003548 -0.002878 -0.000682
18.37597 8.66931 10.04125 0.000069 -0.002474 -0.002324
18.98925 7.11543 10.01404 0.004554 0.000548 0.002854
19.06509 5.37147 4.36443 -0.001890 0.000110 -0.004460
18.61281 4.39445 5.64699 -0.006915 0.004069 -0.010493
-----------------------------------------------------------------------------------
total drift: -0.003845 -0.008462 0.003084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4683631361 eV
energy without entropy= -383.5185650477 energy(sigma->0) = -383.48509711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.178
5 0.673 1.507 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.236 0.014 3.215
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
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 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 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 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 741.253
User time (sec): 666.585
System time (sec): 74.669
Elapsed time (sec): 743.465
Maximum memory used (kb): 1306616.
Average memory used (kb): N/A
Minor page faults: 417535
Major page faults: 0
Voluntary context switches: 13399