iterations/neb0_image04_iter72_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 13:34:50
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 1.11 32 1.11 8 1.86 7 1.88
2 0.262 0.398 0.269- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 38 1.10 37 1.10 8 1.88
4 0.649 0.638 0.495- 53 1.10 52 1.11 13 1.86 12 1.90
5 0.552 0.580 0.492- 55 1.10 56 1.11 57 1.12 12 1.88
6 0.600 0.775 0.495- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.163 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.355 0.540 0.352- 43 1.49 42 1.51 18 1.66 25 1.76
10 0.445 0.476 0.355- 45 1.48 44 1.54 27 1.75 25 1.75
11 0.370 0.423 0.478- 47 1.47 46 1.49 26 1.71 25 1.77
12 0.610 0.573 0.445- 22 1.65 21 1.67 5 1.88 4 1.90
13 0.648 0.725 0.450- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.443- 63 1.49 64 1.49 22 1.66 28 1.73
15 0.576 0.320 0.373- 65 1.48 66 1.48 30 1.74 28 1.76
16 0.571 0.367 0.568- 67 1.50 68 1.50 29 1.70 28 1.75
17 0.277 0.526 0.179- 33 0.99 7 1.66
18 0.304 0.510 0.347- 9 1.66 7 1.66
19 0.188 0.562 0.142- 40 0.96 8 1.68
20 0.128 0.597 0.263- 41 0.96 8 1.67
21 0.610 0.582 0.335- 54 0.99 12 1.67
22 0.630 0.499 0.471- 12 1.65 14 1.66
23 0.643 0.714 0.340- 61 0.97 13 1.67
24 0.695 0.765 0.465- 62 0.99 13 1.66
25 0.390 0.477 0.394- 10 1.75 9 1.76 11 1.77
26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.71
27 0.470 0.555 0.365- 51 1.01 50 1.07 10 1.75
28 0.596 0.369 0.462- 14 1.73 16 1.75 15 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70
30 0.611 0.257 0.336- 72 1.01 71 1.02 15 1.74
31 0.198 0.499 0.377- 1 1.11
32 0.218 0.579 0.342- 1 1.11
33 0.251 0.544 0.148- 17 0.99
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.242- 2 1.10
36 0.235 0.381 0.224- 2 1.10
37 0.105 0.462 0.169- 3 1.10
38 0.116 0.438 0.281- 3 1.10
39 0.154 0.417 0.195- 3 1.10
40 0.170 0.585 0.100- 19 0.96
41 0.100 0.586 0.289- 20 0.96
42 0.372 0.560 0.261- 9 1.51
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.421 0.408- 10 1.54
45 0.447 0.461 0.258- 10 1.48
46 0.338 0.374 0.436- 11 1.49
47 0.409 0.389 0.516- 11 1.47
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.01
50 0.491 0.573 0.313- 27 1.07
51 0.477 0.577 0.424- 27 1.01
52 0.646 0.640 0.568- 4 1.11
53 0.683 0.618 0.482- 4 1.10
54 0.621 0.626 0.315- 21 0.99
55 0.552 0.568 0.564- 5 1.10
56 0.528 0.545 0.461- 5 1.11
57 0.538 0.632 0.483- 5 1.12
58 0.600 0.825 0.465- 6 1.10
59 0.602 0.780 0.568- 6 1.10
60 0.568 0.750 0.479- 6 1.10
61 0.651 0.751 0.302- 23 0.97
62 0.696 0.801 0.510- 24 0.99
63 0.653 0.416 0.347- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.535 0.288 0.406- 15 1.48
66 0.568 0.363 0.294- 15 1.48
67 0.534 0.416 0.573- 16 1.50
68 0.554 0.297 0.580- 16 1.50
69 0.613 0.433 0.670- 29 1.02
70 0.633 0.356 0.668- 29 1.03
71 0.636 0.269 0.292- 30 1.02
72 0.621 0.220 0.378- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.209933000 0.527780530 0.318364240
0.262071660 0.397641520 0.268660230
0.131709670 0.456579360 0.219057120
0.648920690 0.638030710 0.495001640
0.551771210 0.580146650 0.492145220
0.600348700 0.774961680 0.495122720
0.263632690 0.490720430 0.275783000
0.163389830 0.536359050 0.237084950
0.355249510 0.539848080 0.351958640
0.445302270 0.475640790 0.354581150
0.369701720 0.422574950 0.477743030
0.609662210 0.573480290 0.445197190
0.647517480 0.724533410 0.449853550
0.640908080 0.420932190 0.442629080
0.575928470 0.320071850 0.373037370
0.571236580 0.366574670 0.567614330
0.277035500 0.525745050 0.179336220
0.303710340 0.510336790 0.347489170
0.187806700 0.562139110 0.142470030
0.127685960 0.597422410 0.262937910
0.609770910 0.581632250 0.334672010
0.629532650 0.499173400 0.470936750
0.642836900 0.713896110 0.339920090
0.695196750 0.764889360 0.465498670
0.390324090 0.477108830 0.394054580
0.340832540 0.461456020 0.561616070
0.469949400 0.554570550 0.365225270
0.595627480 0.369226980 0.461699000
0.605822870 0.384701770 0.654059390
0.611291430 0.257102830 0.336033350
0.198311890 0.498852260 0.376739870
0.217675420 0.578856730 0.342449300
0.250964900 0.544120790 0.147643480
0.257082450 0.375259860 0.334850460
0.293896970 0.379005760 0.242075350
0.235313430 0.380606820 0.224319690
0.105090870 0.462397350 0.168770260
0.116272140 0.438485340 0.281315380
0.154495630 0.417109240 0.195294520
0.169668500 0.584870530 0.099533220
0.099696380 0.585982640 0.289334690
0.371760510 0.559947100 0.260908080
0.354514360 0.598791660 0.412872950
0.469348190 0.420852570 0.408050500
0.447278220 0.460834680 0.257890570
0.338374080 0.374049440 0.436113490
0.409169210 0.388982010 0.515538700
0.309017380 0.477173190 0.550834380
0.357288000 0.490644410 0.605631410
0.490645240 0.572778570 0.312518500
0.476580300 0.576815800 0.424220600
0.645927370 0.639676980 0.568432150
0.682502760 0.617777350 0.482027410
0.621199990 0.625768600 0.315288910
0.551989190 0.568296310 0.563726750
0.527871330 0.545209030 0.460643840
0.538040740 0.631736640 0.483416070
0.599590210 0.825182300 0.465237750
0.602177140 0.780341110 0.568333720
0.568499090 0.750278550 0.479329770
0.651426540 0.751402080 0.302117400
0.695837620 0.801119770 0.510490530
0.652515910 0.416368150 0.346511930
0.679992610 0.400936580 0.497444420
0.534520240 0.288152440 0.405857210
0.567991570 0.362802810 0.293795710
0.533727100 0.416216450 0.573294700
0.553613800 0.296736460 0.579664590
0.612939540 0.433110250 0.670247520
0.633296250 0.355735230 0.667876640
0.635977470 0.268729880 0.291713820
0.620890040 0.220031670 0.377669960
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)
0.20993300 0.52778053 0.31836424
0.26207166 0.39764152 0.26866023
0.13170967 0.45657936 0.21905712
0.64892069 0.63803071 0.49500164
0.55177121 0.58014665 0.49214522
0.60034870 0.77496168 0.49512272
0.26363269 0.49072043 0.27578300
0.16338983 0.53635905 0.23708495
0.35524951 0.53984808 0.35195864
0.44530227 0.47564079 0.35458115
0.36970172 0.42257495 0.47774303
0.60966221 0.57348029 0.44519719
0.64751748 0.72453341 0.44985355
0.64090808 0.42093219 0.44262908
0.57592847 0.32007185 0.37303737
0.57123658 0.36657467 0.56761433
0.27703550 0.52574505 0.17933622
0.30371034 0.51033679 0.34748917
0.18780670 0.56213911 0.14247003
0.12768596 0.59742241 0.26293791
0.60977091 0.58163225 0.33467201
0.62953265 0.49917340 0.47093675
0.64283690 0.71389611 0.33992009
0.69519675 0.76488936 0.46549867
0.39032409 0.47710883 0.39405458
0.34083254 0.46145602 0.56161607
0.46994940 0.55457055 0.36522527
0.59562748 0.36922698 0.46169900
0.60582287 0.38470177 0.65405939
0.61129143 0.25710283 0.33603335
0.19831189 0.49885226 0.37673987
0.21767542 0.57885673 0.34244930
0.25096490 0.54412079 0.14764348
0.25708245 0.37525986 0.33485046
0.29389697 0.37900576 0.24207535
0.23531343 0.38060682 0.22431969
0.10509087 0.46239735 0.16877026
0.11627214 0.43848534 0.28131538
0.15449563 0.41710924 0.19529452
0.16966850 0.58487053 0.09953322
0.09969638 0.58598264 0.28933469
0.37176051 0.55994710 0.26090808
0.35451436 0.59879166 0.41287295
0.46934819 0.42085257 0.40805050
0.44727822 0.46083468 0.25789057
0.33837408 0.37404944 0.43611349
0.40916921 0.38898201 0.51553870
0.30901738 0.47717319 0.55083438
0.35728800 0.49064441 0.60563141
0.49064524 0.57277857 0.31251850
0.47658030 0.57681580 0.42422060
0.64592737 0.63967698 0.56843215
0.68250276 0.61777735 0.48202741
0.62119999 0.62576860 0.31528891
0.55198919 0.56829631 0.56372675
0.52787133 0.54520903 0.46064384
0.53804074 0.63173664 0.48341607
0.59959021 0.82518230 0.46523775
0.60217714 0.78034111 0.56833372
0.56849909 0.75027855 0.47932977
0.65142654 0.75140208 0.30211740
0.69583762 0.80111977 0.51049053
0.65251591 0.41636815 0.34651193
0.67999261 0.40093658 0.49744442
0.53452024 0.28815244 0.40585721
0.56799157 0.36280281 0.29379571
0.53372710 0.41621645 0.57329470
0.55361380 0.29673646 0.57966459
0.61293954 0.43311025 0.67024752
0.63329625 0.35573523 0.66787664
0.63597747 0.26872988 0.29171382
0.62089004 0.22003167 0.37766996
position of ions in cartesian coordinates (Angst):
6.29799000 10.55561060 4.77546360
7.86214980 7.95283040 4.02990345
3.95129010 9.13158720 3.28585680
19.46762070 12.76061420 7.42502460
16.55313630 11.60293300 7.38217830
18.01046100 15.49923360 7.42684080
7.90898070 9.81440860 4.13674500
4.90169490 10.72718100 3.55627425
10.65748530 10.79696160 5.27937960
13.35906810 9.51281580 5.31871725
11.09105160 8.45149900 7.16614545
18.28986630 11.46960580 6.67795785
19.42552440 14.49066820 6.74780325
19.22724240 8.41864380 6.63943620
17.27785410 6.40143700 5.59556055
17.13709740 7.33149340 8.51421495
8.31106500 10.51490100 2.69004330
9.11131020 10.20673580 5.21233755
5.63420100 11.24278220 2.13705045
3.83057880 11.94844820 3.94406865
18.29312730 11.63264500 5.02008015
18.88597950 9.98346800 7.06405125
19.28510700 14.27792220 5.09880135
20.85590250 15.29778720 6.98248005
11.70972270 9.54217660 5.91081870
10.22497620 9.22912040 8.42424105
14.09848200 11.09141100 5.47837905
17.86882440 7.38453960 6.92548500
18.17468610 7.69403540 9.81089085
18.33874290 5.14205660 5.04050025
5.94935670 9.97704520 5.65109805
6.53026260 11.57713460 5.13673950
7.52894700 10.88241580 2.21465220
7.71247350 7.50519720 5.02275690
8.81690910 7.58011520 3.63113025
7.05940290 7.61213640 3.36479535
3.15272610 9.24794700 2.53155390
3.48816420 8.76970680 4.21973070
4.63486890 8.34218480 2.92941780
5.09005500 11.69741060 1.49299830
2.99089140 11.71965280 4.34002035
11.15281530 11.19894200 3.91362120
10.63543080 11.97583320 6.19309425
14.08044570 8.41705140 6.12075750
13.41834660 9.21669360 3.86835855
10.15122240 7.48098880 6.54170235
12.27507630 7.77964020 7.73308050
9.27052140 9.54346380 8.26251570
10.71864000 9.81288820 9.08447115
14.71935720 11.45557140 4.68777750
14.29740900 11.53631600 6.36330900
19.37782110 12.79353960 8.52648225
20.47508280 12.35554700 7.23041115
18.63599970 12.51537200 4.72933365
16.55967570 11.36592620 8.45590125
15.83613990 10.90418060 6.90965760
16.14122220 12.63473280 7.25124105
17.98770630 16.50364600 6.97856625
18.06531420 15.60682220 8.52500580
17.05497270 15.00557100 7.18994655
19.54279620 15.02804160 4.53176100
20.87512860 16.02239540 7.65735795
19.57547730 8.32736300 5.19767895
20.39977830 8.01873160 7.46166630
16.03560720 5.76304880 6.08785815
17.03974710 7.25605620 4.40693565
16.01181300 8.32432900 8.59942050
16.60841400 5.93472920 8.69496885
18.38818620 8.66220500 10.05371280
18.99888750 7.11470460 10.01814960
19.07932410 5.37459760 4.37570730
18.62670120 4.40063340 5.66504940
--------------------------------------------------------------------------------------------------------
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 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2398
Maximum index for augmentation-charges 1426 (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) : 0.1446625E+04 (-0.4417482E+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 = 14402.23984794
-Hartree energ DENC = -19925.65802180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74578059
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00445817
eigenvalues EBANDS = -1099.55749106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.62452603 eV
energy without entropy = 1446.62006786 energy(sigma->0) = 1446.62303997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1218228E+04 (-0.1143237E+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 = 14402.23984794
-Hartree energ DENC = -19925.65802180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74578059
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05988487
eigenvalues EBANDS = -2317.84082722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.39661656 eV
energy without entropy = 228.33673169 energy(sigma->0) = 228.37665494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5888011E+03 (-0.5854945E+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 = 14402.23984794
-Hartree energ DENC = -19925.65802180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74578059
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03361081
eigenvalues EBANDS = -2906.61567824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.40450852 eV
energy without entropy = -360.43811933 energy(sigma->0) = -360.41571212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7216821E+02 (-0.7190854E+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 = 14402.23984794
-Hartree energ DENC = -19925.65802180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74578059
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04022134
eigenvalues EBANDS = -2978.79050203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.57272178 eV
energy without entropy = -432.61294311 energy(sigma->0) = -432.58612889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1635318E+01 (-0.1632264E+01)
number of electron 184.0000271 magnetization
augmentation part 8.2649944 magnetization
Broyden mixing:
rms(total) = 0.42400E+01 rms(broyden)= 0.42376E+01
rms(prec ) = 0.43996E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -19925.65802180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74578059
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04010963
eigenvalues EBANDS = -2980.42570784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.20803929 eV
energy without entropy = -434.24814892 energy(sigma->0) = -434.22140917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4551313E+02 (-0.1467568E+02)
number of electron 184.0000228 magnetization
augmentation part 6.3776710 magnetization
Broyden mixing:
rms(total) = 0.20696E+01 rms(broyden)= 0.20689E+01
rms(prec ) = 0.21079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20352.25368387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.89282806
PAW double counting = 10085.70001128 -9940.17222651
entropy T*S EENTRO = 0.04526627
eigenvalues EBANDS = -2528.38866070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69491193 eV
energy without entropy = -388.74017821 energy(sigma->0) = -388.71000069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3412107E+01 (-0.1316102E+01)
number of electron 184.0000223 magnetization
augmentation part 6.0906444 magnetization
Broyden mixing:
rms(total) = 0.10363E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20494.08764361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.99694473
PAW double counting = 14929.73625884 -14784.91244498
entropy T*S EENTRO = 0.02434513
eigenvalues EBANDS = -2390.52181873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.28280508 eV
energy without entropy = -385.30715021 energy(sigma->0) = -385.29092013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1463832E+01 (-0.1893669E+00)
number of electron 184.0000226 magnetization
augmentation part 6.1815081 magnetization
Broyden mixing:
rms(total) = 0.42903E+00 rms(broyden)= 0.42897E+00
rms(prec ) = 0.44812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
2.2916 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20567.64571600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.96408804
PAW double counting = 17126.93546857 -16982.32523372
entropy T*S EENTRO = 0.04282134
eigenvalues EBANDS = -2319.27195439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81897263 eV
energy without entropy = -383.86179396 energy(sigma->0) = -383.83324640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5263522E+00 (-0.1548246E+00)
number of electron 184.0000225 magnetization
augmentation part 6.1526288 magnetization
Broyden mixing:
rms(total) = 0.14168E+00 rms(broyden)= 0.14149E+00
rms(prec ) = 0.16089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.2789 1.0950 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20651.79944151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19588487
PAW double counting = 18815.02386699 -18670.71786848
entropy T*S EENTRO = 0.02647451
eigenvalues EBANDS = -2238.50309033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29262040 eV
energy without entropy = -383.31909491 energy(sigma->0) = -383.30144524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6470779E-01 (-0.4021471E-01)
number of electron 184.0000226 magnetization
augmentation part 6.1474114 magnetization
Broyden mixing:
rms(total) = 0.11656E+00 rms(broyden)= 0.11634E+00
rms(prec ) = 0.13427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.3059 1.0618 1.0618 0.7186 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20666.03622690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50863755
PAW double counting = 18829.67202541 -18685.32997774
entropy T*S EENTRO = 0.03755377
eigenvalues EBANDS = -2224.56147823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22791261 eV
energy without entropy = -383.26546638 energy(sigma->0) = -383.24043053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3559025E-01 (-0.2291440E-01)
number of electron 184.0000224 magnetization
augmentation part 6.1437506 magnetization
Broyden mixing:
rms(total) = 0.71373E-01 rms(broyden)= 0.71163E-01
rms(prec ) = 0.88021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.2378 1.4663 1.0430 1.0430 0.6026 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20674.46449154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70673010
PAW double counting = 18859.93242077 -18715.57064819
entropy T*S EENTRO = 0.03823302
eigenvalues EBANDS = -2216.31612007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19232236 eV
energy without entropy = -383.23055538 energy(sigma->0) = -383.20506670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2159462E-01 (-0.4635017E-02)
number of electron 184.0000224 magnetization
augmentation part 6.1441132 magnetization
Broyden mixing:
rms(total) = 0.72471E-01 rms(broyden)= 0.72350E-01
rms(prec ) = 0.85971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.1362 1.7853 1.0566 1.0566 0.7423 0.7423 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20691.36345663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99277804
PAW double counting = 18852.84839086 -18708.42648228
entropy T*S EENTRO = 0.04217326
eigenvalues EBANDS = -2199.74568453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17072774 eV
energy without entropy = -383.21290100 energy(sigma->0) = -383.18478549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1040392E-01 (-0.1624632E-01)
number of electron 184.0000225 magnetization
augmentation part 6.1394040 magnetization
Broyden mixing:
rms(total) = 0.68373E-01 rms(broyden)= 0.68062E-01
rms(prec ) = 0.80854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.2967 2.2967 1.1045 1.1045 0.8306 0.6041 0.6041 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20701.07339248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16757681
PAW double counting = 18838.67145196 -18694.23094184
entropy T*S EENTRO = 0.03992816
eigenvalues EBANDS = -2190.21649997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16032381 eV
energy without entropy = -383.20025197 energy(sigma->0) = -383.17363320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1555026E-01 (-0.6597570E-02)
number of electron 184.0000225 magnetization
augmentation part 6.1376174 magnetization
Broyden mixing:
rms(total) = 0.45484E-01 rms(broyden)= 0.45335E-01
rms(prec ) = 0.55424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.6600 2.6600 1.1049 1.1049 1.0178 0.6148 0.6148 0.5726 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20718.82165897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44764154
PAW double counting = 18825.59714733 -18681.11281205
entropy T*S EENTRO = 0.03832916
eigenvalues EBANDS = -2172.77497409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14477355 eV
energy without entropy = -383.18310271 energy(sigma->0) = -383.15754994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1326299E-02 (-0.4357808E-02)
number of electron 184.0000224 magnetization
augmentation part 6.1375765 magnetization
Broyden mixing:
rms(total) = 0.33600E-01 rms(broyden)= 0.33354E-01
rms(prec ) = 0.40122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
3.0497 2.5605 1.1113 1.1113 0.9820 0.9820 0.5807 0.5807 0.5452 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20732.03079255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63156390
PAW double counting = 18810.66341662 -18666.15463638
entropy T*S EENTRO = 0.04082182
eigenvalues EBANDS = -2159.77537420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14344726 eV
energy without entropy = -383.18426908 energy(sigma->0) = -383.15705453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4707415E-02 (-0.5823657E-03)
number of electron 184.0000225 magnetization
augmentation part 6.1362915 magnetization
Broyden mixing:
rms(total) = 0.19549E-01 rms(broyden)= 0.19439E-01
rms(prec ) = 0.25337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
3.6373 2.4860 1.3381 1.1251 1.1251 0.9707 0.9707 0.5748 0.5748 0.5380
0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20739.67814790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70792385
PAW double counting = 18794.57535185 -18650.05873829
entropy T*S EENTRO = 0.03802701
eigenvalues EBANDS = -2152.21412473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14815467 eV
energy without entropy = -383.18618168 energy(sigma->0) = -383.16083034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1033799E-01 (-0.5176503E-03)
number of electron 184.0000225 magnetization
augmentation part 6.1355384 magnetization
Broyden mixing:
rms(total) = 0.92758E-02 rms(broyden)= 0.92196E-02
rms(prec ) = 0.13034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
4.6375 2.4355 2.3015 1.0541 1.0541 0.9952 0.9952 0.8645 0.5683 0.5683
0.5433 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20749.96525089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79394612
PAW double counting = 18779.84432458 -18635.32226692
entropy T*S EENTRO = 0.03895185
eigenvalues EBANDS = -2142.02975094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15849266 eV
energy without entropy = -383.19744451 energy(sigma->0) = -383.17147661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1142809E-01 (-0.3338119E-03)
number of electron 184.0000225 magnetization
augmentation part 6.1350204 magnetization
Broyden mixing:
rms(total) = 0.54651E-02 rms(broyden)= 0.54604E-02
rms(prec ) = 0.73405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
5.4286 2.6402 2.4774 1.2626 1.0545 1.0545 1.0099 1.0099 0.7760 0.5679
0.5679 0.5426 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20757.72948199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83558603
PAW double counting = 18771.24790962 -18626.72508330
entropy T*S EENTRO = 0.03867170
eigenvalues EBANDS = -2134.31907635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16992075 eV
energy without entropy = -383.20859245 energy(sigma->0) = -383.18281131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9642975E-02 (-0.1453911E-03)
number of electron 184.0000225 magnetization
augmentation part 6.1356445 magnetization
Broyden mixing:
rms(total) = 0.63197E-02 rms(broyden)= 0.63050E-02
rms(prec ) = 0.72818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
5.8254 2.7854 2.4867 1.3098 1.1572 1.1572 1.0028 1.0028 0.5419 0.5419
0.5710 0.5710 0.6878 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20760.33743285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82740753
PAW double counting = 18772.41380706 -18627.89047993
entropy T*S EENTRO = 0.03845872
eigenvalues EBANDS = -2131.71287779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17956372 eV
energy without entropy = -383.21802245 energy(sigma->0) = -383.19238330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5173765E-02 (-0.2525920E-04)
number of electron 184.0000225 magnetization
augmentation part 6.1353615 magnetization
Broyden mixing:
rms(total) = 0.52318E-02 rms(broyden)= 0.52300E-02
rms(prec ) = 0.59487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
6.4599 3.0618 2.4162 1.8749 1.1830 1.1830 0.9345 0.9345 0.8944 0.8944
0.8155 0.5418 0.5418 0.5678 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20761.27083717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82366862
PAW double counting = 18777.59344944 -18633.06993731
entropy T*S EENTRO = 0.03853338
eigenvalues EBANDS = -2130.78116799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18473749 eV
energy without entropy = -383.22327086 energy(sigma->0) = -383.19758195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5478955E-02 (-0.3191360E-04)
number of electron 184.0000225 magnetization
augmentation part 6.1353477 magnetization
Broyden mixing:
rms(total) = 0.18266E-02 rms(broyden)= 0.18092E-02
rms(prec ) = 0.23641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.0083 3.4105 2.3085 2.3085 1.2453 1.0575 1.0575 1.0699 0.9199 0.9199
0.7910 0.7910 0.5417 0.5417 0.5679 0.5679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.14754438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81648319
PAW double counting = 18782.80638854 -18638.28127485
entropy T*S EENTRO = 0.03864372
eigenvalues EBANDS = -2129.90446620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19021644 eV
energy without entropy = -383.22886016 energy(sigma->0) = -383.20309768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3303863E-02 (-0.2026900E-04)
number of electron 184.0000225 magnetization
augmentation part 6.1351365 magnetization
Broyden mixing:
rms(total) = 0.25038E-02 rms(broyden)= 0.24980E-02
rms(prec ) = 0.28050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
7.2096 3.5060 2.4070 2.4070 1.2417 1.2417 1.0795 1.0795 0.9324 0.9324
0.8710 0.8710 0.8234 0.5419 0.5419 0.5680 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.55647038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81317669
PAW double counting = 18785.99970556 -18641.47433134
entropy T*S EENTRO = 0.03867475
eigenvalues EBANDS = -2129.49582913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19352031 eV
energy without entropy = -383.23219506 energy(sigma->0) = -383.20641189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1392985E-02 (-0.6581055E-05)
number of electron 184.0000225 magnetization
augmentation part 6.1350943 magnetization
Broyden mixing:
rms(total) = 0.13433E-02 rms(broyden)= 0.13414E-02
rms(prec ) = 0.15758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
7.5676 4.0051 2.4467 2.4467 1.2849 1.2849 1.1760 1.1149 1.1149 0.8795
0.8795 0.9213 0.9213 0.8029 0.5419 0.5419 0.5680 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.63510524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80994588
PAW double counting = 18785.46982812 -18640.94439691
entropy T*S EENTRO = 0.03872008
eigenvalues EBANDS = -2129.41545875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19491329 eV
energy without entropy = -383.23363337 energy(sigma->0) = -383.20781998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1156454E-02 (-0.6129564E-05)
number of electron 184.0000225 magnetization
augmentation part 6.1350216 magnetization
Broyden mixing:
rms(total) = 0.17235E-02 rms(broyden)= 0.17223E-02
rms(prec ) = 0.19252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
7.7856 4.3834 2.5495 2.5495 1.7566 1.1827 1.1827 1.0006 1.0006 0.9253
0.9253 0.9609 0.9609 0.5419 0.5419 0.5681 0.5681 0.8130 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.74041172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80835594
PAW double counting = 18785.37970802 -18640.85474571
entropy T*S EENTRO = 0.03873997
eigenvalues EBANDS = -2129.30926978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19606974 eV
energy without entropy = -383.23480971 energy(sigma->0) = -383.20898307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5168104E-03 (-0.1869303E-05)
number of electron 184.0000225 magnetization
augmentation part 6.1349674 magnetization
Broyden mixing:
rms(total) = 0.78303E-03 rms(broyden)= 0.77531E-03
rms(prec ) = 0.87870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
8.1068 4.7311 2.5944 2.5944 1.8071 1.1436 1.1436 1.3542 1.1563 1.0825
1.0825 0.8794 0.8794 0.5419 0.5419 0.5680 0.5680 0.8578 0.8578 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.80386510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80829741
PAW double counting = 18784.95323246 -18640.42830740
entropy T*S EENTRO = 0.03863437
eigenvalues EBANDS = -2129.24613183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19658655 eV
energy without entropy = -383.23522092 energy(sigma->0) = -383.20946468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3543917E-03 (-0.2108706E-05)
number of electron 184.0000225 magnetization
augmentation part 6.1350702 magnetization
Broyden mixing:
rms(total) = 0.45753E-03 rms(broyden)= 0.45638E-03
rms(prec ) = 0.52608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
8.2663 4.9761 2.6013 2.6013 1.7070 1.7070 1.0602 1.0602 1.1676 1.1125
1.1125 0.8721 0.8721 0.5419 0.5419 0.5680 0.5680 0.8987 0.8987 0.7703
0.7703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.83954477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80761374
PAW double counting = 18784.37302638 -18639.84799760
entropy T*S EENTRO = 0.03865714
eigenvalues EBANDS = -2129.21024937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19694095 eV
energy without entropy = -383.23559809 energy(sigma->0) = -383.20982666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1205147E-03 (-0.3236004E-06)
number of electron 184.0000225 magnetization
augmentation part 6.1350681 magnetization
Broyden mixing:
rms(total) = 0.34937E-03 rms(broyden)= 0.34894E-03
rms(prec ) = 0.40119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
8.3136 5.2172 2.6968 2.6968 1.8603 1.8603 1.1196 1.1196 1.0928 1.0928
0.5419 0.5419 0.5680 0.5680 0.8680 0.8680 1.0530 1.0530 0.9171 0.9171
0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.85321526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80755632
PAW double counting = 18784.33417316 -18639.80920803
entropy T*S EENTRO = 0.03863910
eigenvalues EBANDS = -2129.19656029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19706146 eV
energy without entropy = -383.23570056 energy(sigma->0) = -383.20994116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1243602E-03 (-0.4764326E-06)
number of electron 184.0000225 magnetization
augmentation part 6.1350549 magnetization
Broyden mixing:
rms(total) = 0.20014E-03 rms(broyden)= 0.19989E-03
rms(prec ) = 0.23837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.4634 5.6427 3.1371 2.5134 2.2069 1.5152 1.3711 1.3711 1.0929 1.0929
1.0885 1.0885 0.5419 0.5419 0.5680 0.5680 0.8671 0.8671 0.9321 0.9321
0.8906 0.8025 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.86715481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80757956
PAW double counting = 18783.95469197 -18639.42980579
entropy T*S EENTRO = 0.03864711
eigenvalues EBANDS = -2129.18269739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19718582 eV
energy without entropy = -383.23583293 energy(sigma->0) = -383.21006819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6395900E-04 (-0.1999166E-06)
number of electron 184.0000225 magnetization
augmentation part 6.1350465 magnetization
Broyden mixing:
rms(total) = 0.27551E-03 rms(broyden)= 0.27518E-03
rms(prec ) = 0.30842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
8.5404 5.9621 3.4409 2.4750 2.4750 1.5009 1.3832 1.3832 1.0670 1.0670
1.2464 0.5419 0.5419 0.5680 0.5680 0.8790 0.8790 1.0407 1.0407 0.9631
0.9631 0.8996 0.7861 0.7861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.87601232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80756556
PAW double counting = 18783.96421367 -18639.43930101
entropy T*S EENTRO = 0.03864089
eigenvalues EBANDS = -2129.17391011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19724978 eV
energy without entropy = -383.23589067 energy(sigma->0) = -383.21013008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4290378E-04 (-0.1557496E-06)
number of electron 184.0000225 magnetization
augmentation part 6.1350421 magnetization
Broyden mixing:
rms(total) = 0.11484E-03 rms(broyden)= 0.11412E-03
rms(prec ) = 0.13013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
8.7072 6.1664 3.7194 2.4386 2.4386 2.0036 1.5717 1.3064 1.3064 1.1109
1.1109 0.8817 0.8817 0.5419 0.5419 0.5680 0.5680 1.0380 1.0380 1.0420
0.9421 0.9421 0.8574 0.7889 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.88875239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80773615
PAW double counting = 18784.03559537 -18639.51067945
entropy T*S EENTRO = 0.03865302
eigenvalues EBANDS = -2129.16139892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19729268 eV
energy without entropy = -383.23594570 energy(sigma->0) = -383.21017702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2106505E-04 (-0.1050387E-06)
number of electron 184.0000225 magnetization
augmentation part 6.1350475 magnetization
Broyden mixing:
rms(total) = 0.10368E-03 rms(broyden)= 0.10353E-03
rms(prec ) = 0.11457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
8.7634 6.3355 3.9204 2.5723 2.5723 1.8462 1.8462 1.3464 1.3464 1.0914
1.0914 0.5419 0.5419 0.5680 0.5680 0.8881 0.8881 1.0138 1.0138 1.0438
1.0438 1.0137 0.8724 0.8724 0.7816 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.89514559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80766706
PAW double counting = 18784.06001797 -18639.53506425
entropy T*S EENTRO = 0.03864998
eigenvalues EBANDS = -2129.15499246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19731375 eV
energy without entropy = -383.23596373 energy(sigma->0) = -383.21019708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1146771E-04 (-0.4576761E-07)
number of electron 184.0000225 magnetization
augmentation part 6.1350501 magnetization
Broyden mixing:
rms(total) = 0.87416E-04 rms(broyden)= 0.87396E-04
rms(prec ) = 0.94212E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
8.8300 6.6366 4.3809 2.8196 2.5075 1.9753 1.9753 1.2699 1.2699 1.1322
1.1322 1.4546 0.5419 0.5419 0.5680 0.5680 0.8810 0.8810 1.0994 1.0994
1.0391 1.0391 0.8754 0.8754 0.8485 0.7736 0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.89839205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80769034
PAW double counting = 18784.11151847 -18639.58656968
entropy T*S EENTRO = 0.03864854
eigenvalues EBANDS = -2129.15177437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19732522 eV
energy without entropy = -383.23597375 energy(sigma->0) = -383.21020806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8213166E-05 (-0.3498602E-07)
number of electron 184.0000225 magnetization
augmentation part 6.1350501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.23984794
-Hartree energ DENC = -20762.89949734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80764260
PAW double counting = 18784.09196103 -18639.56701533
entropy T*S EENTRO = 0.03864711
eigenvalues EBANDS = -2129.15062504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19733343 eV
energy without entropy = -383.23598054 energy(sigma->0) = -383.21021580
--------------------------------------------------------------------------------------------------------
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 -57.6381 2 -57.4502 3 -57.9757 4 -57.6057 5 -57.5629
6 -57.9919 7 -93.0835 8 -93.5541 9 -93.0357 10 -92.8573
11 -92.6930 12 -93.2060 13 -93.5155 14 -93.1483 15 -92.7781
16 -92.8253 17 -79.3781 18 -79.6457 19 -80.4444 20 -80.2388
21 -79.4501 22 -79.7737 23 -80.5447 24 -80.3034 25 -71.8678
26 -72.1179 27 -72.2835 28 -71.9144 29 -72.4411 30 -72.1632
31 -41.7249 32 -41.6198 33 -43.3505 34 -41.2634 35 -41.2131
36 -41.3412 37 -41.7288 38 -41.7796 39 -41.7113 40 -44.9188
41 -44.8474 42 -39.6707 43 -39.6947 44 -39.5661 45 -39.8753
46 -39.6987 47 -39.8468 48 -42.8549 49 -42.9512 50 -42.4920
51 -43.1026 52 -41.6921 53 -41.6380 54 -43.3760 55 -41.3660
56 -41.2798 57 -41.3706 58 -41.8066 59 -41.8044 60 -41.7732
61 -44.8053 62 -44.5134 63 -39.9950 64 -39.9087 65 -39.8591
66 -39.8527 67 -39.6772 68 -39.7271 69 -43.0963 70 -43.0338
71 -42.8571 72 -42.9862
E-fermi : -5.0590 XC(G=0): -1.0311 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0777 2.00000
2 -25.0617 2.00000
3 -24.5067 2.00000
4 -24.4567 2.00000
5 -24.0679 2.00000
6 -24.0152 2.00000
7 -23.5543 2.00000
8 -23.4683 2.00000
9 -20.6267 2.00000
10 -20.3792 2.00000
11 -20.3099 2.00000
12 -20.1914 2.00000
13 -19.5744 2.00000
14 -19.3779 2.00000
15 -17.2562 2.00000
16 -17.2311 2.00000
17 -16.7433 2.00000
18 -16.7092 2.00000
19 -16.3480 2.00000
20 -16.3089 2.00000
21 -13.6794 2.00000
22 -13.6337 2.00000
23 -13.3460 2.00000
24 -13.1773 2.00000
25 -12.8089 2.00000
26 -12.7217 2.00000
27 -12.5674 2.00000
28 -12.5520 2.00000
29 -12.2104 2.00000
30 -12.1000 2.00000
31 -11.6547 2.00000
32 -11.6122 2.00000
33 -11.4284 2.00000
34 -11.3838 2.00000
35 -11.3292 2.00000
36 -11.2297 2.00000
37 -10.6009 2.00000
38 -10.4320 2.00000
39 -10.2063 2.00000
40 -10.1601 2.00000
41 -9.9965 2.00000
42 -9.9158 2.00000
43 -9.8460 2.00000
44 -9.7728 2.00000
45 -9.6635 2.00000
46 -9.5891 2.00000
47 -9.5471 2.00000
48 -9.4810 2.00000
49 -9.4363 2.00000
50 -9.3401 2.00000
51 -9.2824 2.00000
52 -9.1804 2.00000
53 -9.1608 2.00000
54 -9.1053 2.00000
55 -9.0544 2.00000
56 -8.9078 2.00000
57 -8.8002 2.00000
58 -8.6944 2.00000
59 -8.6504 2.00000
60 -8.6073 2.00000
61 -8.4225 2.00000
62 -8.3703 2.00000
63 -8.1927 2.00000
64 -8.1174 2.00000
65 -8.1078 2.00000
66 -8.0727 2.00000
67 -7.9258 2.00000
68 -7.9158 2.00000
69 -7.8681 2.00000
70 -7.7756 2.00000
71 -7.5157 2.00000
72 -7.4273 2.00000
73 -7.4159 2.00000
74 -7.3314 2.00000
75 -7.1812 2.00000
76 -7.1049 2.00000
77 -7.0781 2.00000
78 -7.0434 2.00000
79 -6.8573 2.00000
80 -6.8139 2.00000
81 -6.7857 2.00000
82 -6.7189 2.00000
83 -6.6750 2.00000
84 -6.5428 2.00000
85 -6.0970 2.00000
86 -6.0306 2.00000
87 -5.9483 2.00000
88 -5.8259 2.00000
89 -5.5648 2.00203
90 -5.2773 2.06439
91 -5.2419 2.02756
92 -5.1952 1.90602
93 -0.8599 -0.00000
94 -0.7440 -0.00000
95 -0.4039 -0.00000
96 -0.3012 -0.00000
97 -0.1882 -0.00000
98 -0.1306 -0.00000
99 -0.0352 -0.00000
100 -0.0108 -0.00000
101 0.1543 -0.00000
102 0.2479 -0.00000
103 0.2853 0.00000
104 0.3502 0.00000
105 0.3769 0.00000
106 0.4079 0.00000
107 0.5034 0.00000
108 0.5301 0.00000
109 0.5659 0.00000
110 0.6147 0.00000
111 0.6563 0.00000
112 0.6720 0.00000
113 0.6778 0.00000
114 0.7031 0.00000
115 0.7466 0.00000
116 0.7725 0.00000
117 0.8097 0.00000
118 0.8209 0.00000
119 0.8292 0.00000
120 0.8499 0.00000
121 0.9119 0.00000
122 0.9207 0.00000
123 0.9322 0.00000
124 1.0355 0.00000
125 1.0577 0.00000
126 1.0784 0.00000
127 1.1046 0.00000
128 1.1252 0.00000
129 1.1689 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
10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005
0.003 0.004 0.001 -4.317 0.001 -0.003 8.447 -0.002
-0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.002 8.440
-0.004 -0.005 8.452 -0.003 0.005 -18.675 0.005 -0.009
-0.010 -0.013 -0.003 8.447 -0.002 0.005 -18.666 0.003
0.004 0.005 0.005 -0.002 8.440 -0.009 0.003 -18.653
total augmentation occupancy for first ion, spin component: 1
7.225 -3.057 0.097 0.193 -0.039 0.014 0.030 -0.007
-3.057 1.321 -0.074 -0.153 0.038 -0.008 -0.017 0.004
0.097 -0.074 1.587 -0.001 -0.005 0.137 -0.003 0.005
0.193 -0.153 -0.001 1.582 0.001 -0.003 0.130 -0.002
-0.039 0.038 -0.005 0.001 1.599 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.130 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5022.17287 3962.03970 5418.01503 649.92821 -452.06870 1379.52592
Hartree 6992.63697 6114.29535 7655.97191 546.34757 -378.99021 1312.98540
E(xc) -723.30413 -723.57639 -723.41372 0.30965 -0.32325 0.03082
Local -14006.38147-12067.97711-15039.59363 -1187.36234 808.79657 -2690.74535
n-local -64.41482 -63.77723 -63.54091 -0.07222 -0.15972 -1.41239
augment 10.88331 10.27702 10.01849 -0.37053 1.46030 -0.08556
Kinetic 2743.48286 2741.09212 2717.77579 -8.68302 22.20436 1.53010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1616537 -14.8638056 -12.0042844 0.0973180 0.9193495 1.8289446
in kB -2.1650140 -2.6460503 -2.1369991 0.0173245 0.1636623 0.3255882
external PRESSURE = -2.3160211 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
-----------------------------------------------------------------------------------------------
0.981E+02 -.310E+02 -.107E+03 -.969E+02 0.297E+02 0.104E+03 -.127E+01 0.133E+01 0.312E+01 -.478E-04 -.147E-04 0.252E-04
0.561E+02 0.183E+03 0.294E+02 -.557E+02 -.180E+03 -.292E+02 -.349E+00 -.280E+01 -.232E+00 -.997E-05 -.470E-04 -.220E-04
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.109E+03 -.246E+02 -.152E+01 -.268E+01 -.269E+00 -.139E-04 0.136E-04 0.167E-04
-.124E+03 -.300E+02 -.107E+03 0.121E+03 0.303E+02 0.105E+03 0.289E+01 -.526E+00 0.246E+01 0.145E-04 -.144E-04 0.514E-06
0.662E+02 -.623E+02 -.894E+02 -.636E+02 0.613E+02 0.876E+02 -.266E+01 0.119E+01 0.177E+01 0.917E-04 -.145E-04 0.561E-04
0.528E+02 -.152E+03 -.657E+02 -.506E+02 0.150E+03 0.646E+02 -.234E+01 0.165E+01 0.116E+01 0.239E-04 -.569E-04 0.556E-04
0.841E+02 0.561E+02 0.123E+01 -.860E+02 -.578E+02 -.263E+01 0.215E+01 0.190E+01 0.153E+01 -.847E-04 -.532E-04 -.837E-04
0.115E+03 0.227E+02 -.229E+02 -.115E+03 -.257E+02 0.245E+02 0.142E+00 0.300E+01 -.171E+01 -.172E-04 0.128E-04 0.453E-04
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0.531E+02 0.102E+03 0.892E+02 -.549E+02 -.103E+03 -.908E+02 0.221E+01 0.323E+00 0.162E+01 0.160E-03 -.931E-04 0.122E-04
0.761E+02 0.111E+03 -.102E+03 -.774E+02 -.111E+03 0.103E+03 0.576E+00 -.563E-01 -.201E+01 0.698E-04 -.438E-04 -.150E-03
-.879E+02 -.732E+02 0.258E+03 0.124E+03 0.729E+02 -.268E+03 -.368E+02 0.247E+00 0.942E+01 -.321E-05 -.522E-04 -.370E-04
0.738E+02 -.523E+02 -.105E+03 -.807E+02 0.489E+02 0.122E+03 0.695E+01 0.346E+01 -.179E+02 -.383E-04 -.348E-04 -.509E-04
0.626E+02 -.109E+03 0.241E+03 -.285E+02 0.100E+03 -.239E+03 -.337E+02 0.886E+01 -.209E+01 -.537E-05 -.738E-04 0.167E-04
0.232E+03 -.227E+03 -.490E+02 -.215E+03 0.260E+03 0.391E+02 -.160E+02 -.326E+02 0.966E+01 -.605E-05 -.332E-04 0.836E-04
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-.652E+01 0.478E+02 -.273E+01 0.622E+01 -.497E+02 0.320E+01 0.432E+00 0.187E+01 -.483E+00 -.499E-04 -.618E-04 0.497E-04
0.988E+02 0.377E+02 -.202E+03 -.981E+02 -.519E+02 0.205E+03 -.956E+00 0.140E+02 -.266E+01 -.262E-04 -.857E-05 0.519E-04
0.201E+02 -.112E+03 0.680E+02 -.303E+02 0.110E+03 -.720E+02 0.106E+02 0.177E+01 0.208E+01 0.117E-03 -.475E-04 0.573E-05
-.401E+02 0.131E+03 -.931E-01 0.390E+02 -.132E+03 0.239E+00 0.119E+01 0.894E+00 -.272E+00 0.105E-03 -.112E-03 -.556E-04
-.682E+02 0.792E+02 -.213E+03 0.555E+02 -.844E+02 0.219E+03 0.136E+02 0.537E+01 -.521E+01 0.400E-04 -.279E-04 -.173E-03
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0.438E+02 0.280E+02 -.716E+02 -.454E+02 -.306E+02 0.757E+02 0.161E+01 0.271E+01 -.418E+01 -.136E-04 0.437E-05 0.902E-05
0.923E+01 -.736E+02 -.427E+02 -.812E+01 0.783E+02 0.444E+02 -.110E+01 -.482E+01 -.175E+01 -.161E-04 -.866E-05 0.953E-05
0.456E+02 -.430E+02 0.779E+02 -.514E+02 0.460E+02 -.818E+02 0.609E+01 -.300E+01 0.394E+01 0.155E-04 -.170E-04 0.488E-05
0.262E+02 0.629E+02 -.497E+02 -.269E+02 -.652E+02 0.546E+02 0.689E+00 0.224E+01 -.487E+01 0.249E-05 -.770E-05 -.144E-04
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0.493E+02 0.582E+02 0.413E+02 -.533E+02 -.600E+02 -.446E+02 0.392E+01 0.173E+01 0.329E+01 0.135E-04 -.557E-05 0.447E-05
0.713E+02 0.147E+02 0.467E+02 -.751E+02 -.142E+02 -.502E+02 0.385E+01 -.506E+00 0.364E+01 -.157E-04 0.373E-05 -.125E-04
0.561E+02 0.408E+02 -.474E+02 -.583E+02 -.425E+02 0.518E+02 0.225E+01 0.181E+01 -.448E+01 -.120E-04 0.630E-06 0.274E-04
0.243E+01 0.672E+02 0.278E+02 0.772E+00 -.711E+02 -.295E+02 -.328E+01 0.385E+01 0.174E+01 0.115E-04 -.103E-04 -.554E-05
0.644E+02 -.606E+02 0.947E+02 -.696E+02 0.650E+02 -.101E+03 0.476E+01 -.418E+01 0.595E+01 -.335E-05 -.101E-04 -.595E-05
0.114E+03 -.791E+00 -.463E+02 -.122E+03 -.122E+01 0.502E+02 0.771E+01 0.183E+01 -.361E+01 0.126E-04 -.277E-05 0.126E-04
-.129E+02 -.338E+02 0.482E+02 0.138E+02 0.346E+02 -.507E+02 -.969E+00 -.826E+00 0.277E+01 -.476E-05 0.972E-05 -.159E-04
0.787E+01 -.626E+02 -.266E+02 -.794E+01 0.650E+02 0.284E+02 0.256E-01 -.245E+01 -.190E+01 -.682E-05 0.152E-04 0.120E-04
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-.592E+01 0.212E+02 0.573E+02 0.608E+01 -.219E+02 -.606E+02 -.100E+00 0.650E+00 0.309E+01 0.884E-05 -.258E-04 -.280E-04
0.262E+02 0.598E+02 -.123E+01 -.281E+02 -.619E+02 -.585E-01 0.195E+01 0.202E+01 0.131E+01 0.558E-07 -.216E-04 0.247E-05
-.165E+02 0.442E+02 -.316E+02 0.193E+02 -.458E+02 0.330E+02 -.257E+01 0.148E+01 -.122E+01 -.180E-05 -.180E-04 0.413E-05
0.866E+02 -.183E+02 -.264E+02 -.933E+02 0.205E+02 0.253E+02 0.677E+01 -.212E+01 0.112E+01 -.393E-05 0.317E-06 0.142E-04
-.197E+02 -.423E+02 -.796E+02 0.234E+02 0.467E+02 0.846E+02 -.360E+01 -.416E+01 -.487E+01 -.673E-05 0.162E-05 0.796E-05
-.305E+02 -.404E+02 0.718E+02 0.330E+02 0.419E+02 -.749E+02 -.350E+01 -.210E+01 0.459E+01 0.784E-04 0.394E-04 -.939E-04
0.433E+01 -.535E+02 -.585E+02 -.303E+01 0.569E+02 0.650E+02 -.138E+01 -.331E+01 -.648E+01 0.332E-04 0.505E-04 0.105E-03
-.218E+02 -.102E+02 -.859E+02 0.213E+02 0.103E+02 0.910E+02 0.369E+00 -.109E+00 -.522E+01 0.918E-06 -.210E-06 0.112E-05
-.934E+02 0.170E+02 -.796E+01 0.984E+02 -.189E+02 0.703E+01 -.484E+01 0.197E+01 0.874E+00 -.994E-05 -.844E-05 -.464E-05
-.344E+02 -.635E+02 0.714E+02 0.369E+02 0.700E+02 -.738E+02 -.265E+01 -.682E+01 0.248E+01 0.933E-05 -.263E-04 -.138E-04
0.134E+02 -.284E+01 -.815E+02 -.134E+02 0.173E+01 0.868E+02 0.253E-01 0.121E+01 -.524E+01 0.127E-04 -.359E-05 0.129E-04
0.363E+02 0.221E+02 0.179E+01 -.391E+02 -.255E+02 -.401E+01 0.345E+01 0.342E+01 0.229E+01 0.495E-04 -.747E-05 0.339E-04
0.369E+02 -.674E+02 -.123E+02 -.385E+02 0.716E+02 0.118E+02 0.189E+01 -.467E+01 0.581E+00 0.209E-04 -.731E-06 0.190E-04
0.108E+02 -.823E+02 0.141E+02 -.110E+02 0.872E+02 -.163E+02 0.165E+00 -.492E+01 0.218E+01 0.402E-05 -.489E-05 0.637E-05
0.416E+01 -.354E+02 -.736E+02 -.397E+01 0.360E+02 0.788E+02 -.193E+00 -.532E+00 -.528E+01 0.462E-05 -.860E-05 0.420E-04
0.615E+02 -.151E+02 -.382E+00 -.662E+02 0.127E+02 -.736E+00 0.469E+01 0.237E+01 0.115E+01 -.433E-05 -.163E-04 0.871E-05
-.371E+02 -.888E+02 0.861E+02 0.391E+02 0.948E+02 -.910E+02 -.215E+01 -.616E+01 0.492E+01 0.933E-05 -.826E-05 -.281E-04
-.381E+02 -.891E+02 -.687E+02 0.384E+02 0.941E+02 0.732E+02 -.392E+00 -.566E+01 -.519E+01 -.887E-05 0.402E-05 0.344E-04
-.472E+02 0.151E+02 0.514E+02 0.480E+02 -.153E+02 -.545E+02 -.747E+00 0.140E+00 0.304E+01 -.145E-06 -.254E-04 0.882E-05
-.718E+02 0.254E+02 -.192E+02 0.743E+02 -.262E+02 0.210E+02 -.245E+01 0.841E+00 -.172E+01 -.116E-04 -.206E-04 -.167E-04
0.371E+02 0.447E+02 -.178E-01 -.399E+02 -.461E+02 0.108E+01 0.267E+01 0.138E+01 -.101E+01 0.369E-04 -.168E-05 -.542E-05
0.653E+01 0.195E+01 0.529E+02 -.708E+01 -.732E-01 -.555E+02 0.530E+00 -.181E+01 0.252E+01 0.300E-04 -.288E-04 0.213E-04
0.362E+02 -.214E+01 -.285E+02 -.384E+02 0.401E+01 0.287E+02 0.229E+01 -.197E+01 -.154E+00 0.316E-04 -.200E-04 -.107E-04
0.183E+02 0.574E+02 -.253E+02 -.193E+02 -.600E+02 0.257E+02 0.110E+01 0.279E+01 -.380E+00 0.240E-04 0.789E-05 -.364E-04
-.298E+02 -.572E+02 -.563E+02 0.311E+02 0.639E+02 0.580E+02 -.144E+01 -.674E+01 -.178E+01 0.934E-05 0.151E-04 -.168E-04
-.758E+02 0.563E+02 -.453E+02 0.809E+02 -.600E+02 0.467E+02 -.552E+01 0.392E+01 -.148E+01 0.235E-04 -.148E-04 -.296E-04
-.702E+02 0.113E+02 0.646E+02 0.752E+02 -.981E+01 -.691E+02 -.505E+01 -.158E+01 0.469E+01 -.579E-04 0.293E-05 0.737E-04
-.358E+02 0.832E+02 -.340E+02 0.379E+02 -.889E+02 0.386E+02 -.200E+01 0.542E+01 -.447E+01 -.231E-04 0.940E-04 -.416E-04
-----------------------------------------------------------------------------------------------
0.425E+02 -.625E+02 -.301E+02 -.995E-13 0.426E-13 -.377E-12 -.425E+02 0.625E+02 0.301E+02 0.805E-03 -.174E-02 -.147E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29799 10.55561 4.77546 -0.063346 0.052387 0.009784
7.86215 7.95283 4.02990 0.015606 0.096492 0.013622
3.95129 9.13159 3.28586 0.027772 -0.038150 -0.041219
19.46762 12.76061 7.42502 -0.071909 -0.212518 -0.031467
16.55314 11.60293 7.38218 -0.100590 0.254625 0.003663
18.01046 15.49923 7.42684 -0.082022 0.017852 0.068615
7.90898 9.81441 4.13674 0.319448 0.179610 0.131650
4.90169 10.72718 3.55627 -0.205071 0.041318 -0.100447
10.65749 10.79696 5.27938 0.083142 -0.155595 -0.106718
13.35907 9.51282 5.31872 0.175066 0.115575 0.650774
11.09105 8.45150 7.16615 0.000308 0.337072 -0.474327
18.28987 11.46961 6.67796 -0.000621 0.159423 -0.094710
19.42552 14.49067 6.74780 -0.114798 -0.165098 0.256284
19.22724 8.41864 6.63944 -0.165898 0.406308 0.178337
17.27785 6.40144 5.59556 0.364099 -0.261641 -0.006450
17.13710 7.33149 8.51421 -0.772623 -0.269660 -0.391115
8.31106 10.51490 2.69004 -0.313510 -0.007082 -0.080078
9.11131 10.20674 5.21234 0.069209 0.061434 -0.070976
5.63420 11.24278 2.13705 0.370597 -0.347121 0.517022
3.83058 11.94845 3.94407 0.675077 0.138149 -0.267809
18.29313 11.63264 5.02008 0.082180 0.343694 0.199846
18.88598 9.98347 7.06405 0.078525 -0.250153 -0.061134
19.28511 14.27792 5.09880 0.066385 0.191833 -0.336660
20.85590 15.29779 6.98248 0.253519 0.847420 0.673448
11.70972 9.54218 5.91082 0.134067 -0.032669 -0.011780
10.22498 9.22912 8.42424 -0.211198 -0.248240 -0.097346
14.09848 11.09141 5.47838 0.390585 -0.065788 -1.952439
17.86882 7.38454 6.92549 0.076273 -0.025748 -0.126280
18.17469 7.69404 9.81089 0.952036 0.098340 0.634286
18.33874 5.14206 5.04050 -0.144731 0.453913 -0.260424
5.94936 9.97705 5.65110 0.018584 0.054054 -0.058905
6.53026 11.57713 5.13674 0.008735 -0.119199 -0.024944
7.52895 10.88242 2.21465 0.201877 -0.055336 0.084737
7.71247 7.50520 5.02276 -0.017224 -0.038663 0.011686
8.81691 7.58012 3.63113 0.003019 -0.016268 -0.012614
7.05940 7.61214 3.36480 -0.075485 -0.090823 -0.066047
3.15273 9.24795 2.53155 0.099206 0.012295 0.086182
3.48816 8.76971 4.21973 0.028111 0.022263 -0.055175
4.63487 8.34218 2.92942 -0.076531 0.027710 0.027832
5.09006 11.69741 1.49300 -0.369700 0.301370 -0.416639
2.99089 11.71965 4.34002 -0.571370 -0.188278 0.277336
11.15282 11.19894 3.91362 -0.080602 -0.066845 0.252454
10.63543 11.97583 6.19309 -0.038883 0.009688 -0.019935
14.08045 8.41705 6.12076 -0.299525 0.430369 -0.350165
13.41835 9.21669 3.86836 0.062338 -0.030099 -0.166565
10.15122 7.48099 6.54170 -0.032874 -0.054920 0.016903
12.27508 7.77964 7.73308 0.179312 -0.138982 0.131162
9.27052 9.54346 8.26252 0.086126 0.047371 0.075588
10.71864 9.81289 9.08447 0.019308 0.226331 0.214428
14.71936 11.45557 4.68778 -1.049609 -0.618794 1.497269
14.29741 11.53632 6.36331 -0.087749 0.142707 0.046239
19.37782 12.79354 8.52648 -0.111171 -0.016333 -0.080672
20.47508 12.35555 7.23041 0.099105 0.022670 -0.052818
18.63600 12.51537 4.72933 -0.122233 -0.356041 0.083267
16.55968 11.36593 8.45590 0.030598 0.107524 0.102555
15.83614 10.90418 6.90966 0.556409 0.051259 0.069790
16.14122 12.63473 7.25124 0.241667 -0.426042 0.107075
17.98771 16.50365 6.97857 -0.032402 0.042033 0.030546
18.06531 15.60682 8.52501 0.002290 0.005277 -0.126346
17.05497 15.00557 7.18995 -0.012836 0.047454 0.026524
19.54280 15.02804 4.53176 -0.064024 -0.187235 0.097380
20.87513 16.02240 7.65736 -0.040277 -0.736057 -0.677695
19.57548 8.32736 5.19768 0.024133 -0.016402 -0.132484
20.39978 8.01873 7.46167 0.068190 0.007435 0.053216
16.03561 5.76305 6.08786 -0.152599 -0.053471 0.053222
17.03975 7.25606 4.40694 -0.024599 0.069685 -0.086582
16.01181 8.32433 8.59942 0.134223 -0.100609 0.039883
16.60841 5.93473 8.69497 0.072145 0.175990 -0.005329
18.38819 8.66220 10.05371 -0.127989 -0.086705 -0.056917
18.99889 7.11470 10.01815 -0.397719 0.150691 -0.109338
19.07932 5.37460 4.37571 -0.134428 -0.073779 0.148313
18.62670 4.40063 5.66505 0.096874 -0.199276 0.139637
-----------------------------------------------------------------------------------
total drift: -0.015838 0.004197 0.004013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1973334297 eV
energy without entropy= -383.2359805440 energy(sigma->0) = -383.21021580
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.489 0.013 2.174
2 0.672 1.508 0.017 2.198
3 0.671 1.499 0.017 2.187
4 0.671 1.489 0.013 2.173
5 0.672 1.494 0.017 2.183
6 0.672 1.505 0.017 2.194
7 0.668 0.957 0.329 1.954
8 0.671 0.954 0.315 1.941
9 0.675 0.952 0.260 1.887
10 0.675 0.962 0.227 1.864
11 0.681 0.985 0.236 1.901
12 0.664 0.948 0.327 1.938
13 0.674 0.969 0.326 1.968
14 0.675 0.966 0.271 1.912
15 0.679 0.981 0.234 1.895
16 0.679 0.986 0.244 1.910
17 1.245 2.943 0.010 4.198
18 1.236 2.965 0.005 4.206
19 1.241 2.961 0.010 4.212
20 1.244 2.952 0.011 4.207
21 1.245 2.937 0.010 4.192
22 1.234 2.972 0.004 4.211
23 1.242 2.953 0.010 4.205
24 1.245 2.935 0.010 4.190
25 0.973 2.183 0.006 3.162
26 0.961 2.247 0.014 3.222
27 0.959 2.211 0.012 3.183
28 0.974 2.201 0.006 3.182
29 0.964 2.236 0.014 3.214
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.158 0.006 0.000 0.164
41 0.159 0.006 0.000 0.165
42 0.149 0.001 0.000 0.150
43 0.152 0.001 0.000 0.153
44 0.147 0.001 0.000 0.147
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.154
48 0.160 0.004 0.000 0.165
49 0.163 0.004 0.000 0.167
50 0.147 0.003 0.000 0.151
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.145 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.159 0.002 0.000 0.162
57 0.159 0.002 0.000 0.161
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.149 0.005 0.000 0.154
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.153 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.158 0.004 0.000 0.162
71 0.160 0.004 0.000 0.164
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.06 55.68 3.01 91.75
total amount of memory used by VASP MPI-rank0 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 668.687
User time (sec): 599.872
System time (sec): 68.815
Elapsed time (sec): 671.208
Maximum memory used (kb): 1304880.
Average memory used (kb): N/A
Minor page faults: 369742
Major page faults: 0
Voluntary context switches: 12304