iterations/neb0_image06_iter25_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 02:10:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.464- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.501 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.623 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.66
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.73 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.02 69 1.02 16 1.72
30 0.689 0.629 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358440430 0.535705680 0.422996960
0.371193690 0.426484100 0.569429280
0.462114590 0.522407690 0.411870830
0.583495150 0.347105800 0.308823330
0.520307380 0.386692250 0.463508600
0.506517110 0.247486830 0.267293750
0.339536870 0.502454040 0.534105720
0.413191630 0.579265530 0.418216180
0.234341870 0.486032920 0.556642960
0.178657550 0.403063210 0.680062800
0.230242650 0.337348540 0.524150550
0.579304750 0.379840750 0.426368260
0.567418140 0.258108390 0.290850230
0.644939450 0.500539690 0.459599410
0.635975410 0.609386360 0.596948850
0.605487410 0.635327180 0.407650520
0.342856280 0.562681400 0.609347790
0.286616280 0.480302930 0.526101860
0.415164220 0.622564990 0.514234130
0.413557670 0.630001760 0.330172670
0.608380620 0.331169340 0.494077610
0.601145050 0.455534080 0.430887480
0.582519700 0.219446750 0.385226240
0.597163640 0.221284360 0.210969970
0.214656000 0.407362150 0.588137210
0.231478230 0.349590540 0.410497100
0.131117730 0.451336250 0.672913500
0.629359120 0.581591640 0.486593540
0.616676840 0.615823740 0.298150270
0.688776570 0.629290580 0.633629060
0.358226460 0.495206540 0.372983770
0.333325180 0.572555890 0.400914090
0.366589140 0.594868630 0.596224650
0.367859250 0.385474940 0.520962040
0.358534190 0.408428080 0.633939970
0.406908050 0.437472850 0.577700430
0.494421880 0.548769630 0.411823530
0.460529780 0.490969010 0.351596000
0.462043100 0.489073110 0.470158670
0.440666910 0.651491910 0.524174110
0.442357110 0.637529450 0.302489210
0.228565540 0.531750770 0.634627060
0.208831900 0.512664800 0.478927170
0.165800080 0.331348970 0.688219820
0.201717570 0.427464670 0.761900370
0.276178150 0.315692370 0.549045540
0.197111250 0.283962110 0.544512440
0.257881980 0.373720820 0.382667110
0.202989690 0.360435520 0.376599880
0.130951860 0.498953520 0.696545680
0.108474840 0.445398140 0.623078220
0.563979750 0.379004130 0.263110960
0.618777090 0.352307850 0.289030270
0.605870830 0.284086480 0.476579510
0.502085040 0.418732290 0.416657880
0.518453830 0.409982420 0.529828390
0.503165170 0.338100000 0.466032930
0.497247570 0.194356280 0.262735500
0.497198300 0.271610650 0.203945490
0.486136610 0.270308400 0.320160190
0.585457610 0.171120580 0.382910800
0.583911840 0.217089570 0.152270810
0.666972890 0.471822960 0.540238220
0.676615560 0.500195670 0.382931700
0.608407710 0.671383180 0.603375770
0.619566670 0.556301070 0.658437140
0.555709030 0.634605380 0.415130050
0.622479750 0.704177350 0.425451030
0.600169540 0.577594630 0.267743930
0.648220740 0.619635690 0.273698060
0.710087870 0.591998800 0.651087170
0.705722640 0.668251700 0.606184050
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)
0.35844043 0.53570568 0.42299696
0.37119369 0.42648410 0.56942928
0.46211459 0.52240769 0.41187083
0.58349515 0.34710580 0.30882333
0.52030738 0.38669225 0.46350860
0.50651711 0.24748683 0.26729375
0.33953687 0.50245404 0.53410572
0.41319163 0.57926553 0.41821618
0.23434187 0.48603292 0.55664296
0.17865755 0.40306321 0.68006280
0.23024265 0.33734854 0.52415055
0.57930475 0.37984075 0.42636826
0.56741814 0.25810839 0.29085023
0.64493945 0.50053969 0.45959941
0.63597541 0.60938636 0.59694885
0.60548741 0.63532718 0.40765052
0.34285628 0.56268140 0.60934779
0.28661628 0.48030293 0.52610186
0.41516422 0.62256499 0.51423413
0.41355767 0.63000176 0.33017267
0.60838062 0.33116934 0.49407761
0.60114505 0.45553408 0.43088748
0.58251970 0.21944675 0.38522624
0.59716364 0.22128436 0.21096997
0.21465600 0.40736215 0.58813721
0.23147823 0.34959054 0.41049710
0.13111773 0.45133625 0.67291350
0.62935912 0.58159164 0.48659354
0.61667684 0.61582374 0.29815027
0.68877657 0.62929058 0.63362906
0.35822646 0.49520654 0.37298377
0.33332518 0.57255589 0.40091409
0.36658914 0.59486863 0.59622465
0.36785925 0.38547494 0.52096204
0.35853419 0.40842808 0.63393997
0.40690805 0.43747285 0.57770043
0.49442188 0.54876963 0.41182353
0.46052978 0.49096901 0.35159600
0.46204310 0.48907311 0.47015867
0.44066691 0.65149191 0.52417411
0.44235711 0.63752945 0.30248921
0.22856554 0.53175077 0.63462706
0.20883190 0.51266480 0.47892717
0.16580008 0.33134897 0.68821982
0.20171757 0.42746467 0.76190037
0.27617815 0.31569237 0.54904554
0.19711125 0.28396211 0.54451244
0.25788198 0.37372082 0.38266711
0.20298969 0.36043552 0.37659988
0.13095186 0.49895352 0.69654568
0.10847484 0.44539814 0.62307822
0.56397975 0.37900413 0.26311096
0.61877709 0.35230785 0.28903027
0.60587083 0.28408648 0.47657951
0.50208504 0.41873229 0.41665788
0.51845383 0.40998242 0.52982839
0.50316517 0.33810000 0.46603293
0.49724757 0.19435628 0.26273550
0.49719830 0.27161065 0.20394549
0.48613661 0.27030840 0.32016019
0.58545761 0.17112058 0.38291080
0.58391184 0.21708957 0.15227081
0.66697289 0.47182296 0.54023822
0.67661556 0.50019567 0.38293170
0.60840771 0.67138318 0.60337577
0.61956667 0.55630107 0.65843714
0.55570903 0.63460538 0.41513005
0.62247975 0.70417735 0.42545103
0.60016954 0.57759463 0.26774393
0.64822074 0.61963569 0.27369806
0.71008787 0.59199880 0.65108717
0.70572264 0.66825170 0.60618405
position of ions in cartesian coordinates (Angst):
10.75321290 10.71411360 6.34495440
11.13581070 8.52968200 8.54143920
13.86343770 10.44815380 6.17806245
17.50485450 6.94211600 4.63234995
15.60922140 7.73384500 6.95262900
15.19551330 4.94973660 4.00940625
10.18610610 10.04908080 8.01158580
12.39574890 11.58531060 6.27324270
7.03025610 9.72065840 8.34964440
5.35972650 8.06126420 10.20094200
6.90727950 6.74697080 7.86225825
17.37914250 7.59681500 6.39552390
17.02254420 5.16216780 4.36275345
19.34818350 10.01079380 6.89399115
19.07926230 12.18772720 8.95423275
18.16462230 12.70654360 6.11475780
10.28568840 11.25362800 9.14021685
8.59848840 9.60605860 7.89152790
12.45492660 12.45129980 7.71351195
12.40673010 12.60003520 4.95259005
18.25141860 6.62338680 7.41116415
18.03435150 9.11068160 6.46331220
17.47559100 4.38893500 5.77839360
17.91490920 4.42568720 3.16454955
6.43968000 8.14724300 8.82205815
6.94434690 6.99181080 6.15745650
3.93353190 9.02672500 10.09370250
18.88077360 11.63183280 7.29890310
18.50030520 12.31647480 4.47225405
20.66329710 12.58581160 9.50443590
10.74679380 9.90413080 5.59475655
9.99975540 11.45111780 6.01371135
10.99767420 11.89737260 8.94336975
11.03577750 7.70949880 7.81443060
10.75602570 8.16856160 9.50909955
12.20724150 8.74945700 8.66550645
14.83265640 10.97539260 6.17735295
13.81589340 9.81938020 5.27394000
13.86129300 9.78146220 7.05238005
13.22000730 13.02983820 7.86261165
13.27071330 12.75058900 4.53733815
6.85696620 10.63501540 9.51940590
6.26495700 10.25329600 7.18390755
4.97400240 6.62697940 10.32329730
6.05152710 8.54929340 11.42850555
8.28534450 6.31384740 8.23568310
5.91333750 5.67924220 8.16768660
7.73645940 7.47441640 5.74000665
6.08969070 7.20871040 5.64899820
3.92855580 9.97907040 10.44818520
3.25424520 8.90796280 9.34617330
16.91939250 7.58008260 3.94666440
18.56331270 7.04615700 4.33545405
18.17612490 5.68172960 7.14869265
15.06255120 8.37464580 6.24986820
15.55361490 8.19964840 7.94742585
15.09495510 6.76200000 6.99049395
14.91742710 3.88712560 3.94103250
14.91594900 5.43221300 3.05918235
14.58409830 5.40616800 4.80240285
17.56372830 3.42241160 5.74366200
17.51735520 4.34179140 2.28406215
20.00918670 9.43645920 8.10357330
20.29846680 10.00391340 5.74397550
18.25223130 13.42766360 9.05063655
18.58700010 11.12602140 9.87655710
16.67127090 12.69210760 6.22695075
18.67439250 14.08354700 6.38176545
18.00508620 11.55189260 4.01615895
19.44662220 12.39271380 4.10547090
21.30263610 11.83997600 9.76630755
21.17167920 13.36503400 9.09276075
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2401
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1620272E+04 (-0.4228142E+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 = 15271.92774245
-Hartree energ DENC = -20789.35214013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93856114
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01689410
eigenvalues EBANDS = -932.10918703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.27182271 eV
energy without entropy = 1620.25492861 energy(sigma->0) = 1620.26619134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319419E+04 (-0.1241055E+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 = 15271.92774245
-Hartree energ DENC = -20789.35214013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93856114
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01279502
eigenvalues EBANDS = -2251.52366119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.85324947 eV
energy without entropy = 300.84045445 energy(sigma->0) = 300.84898446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6588636E+03 (-0.6548313E+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 = 15271.92774245
-Hartree energ DENC = -20789.35214013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93856114
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01337143
eigenvalues EBANDS = -2910.38785490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.01036783 eV
energy without entropy = -358.02373926 energy(sigma->0) = -358.01482498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7519779E+02 (-0.7492332E+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 = 15271.92774245
-Hartree energ DENC = -20789.35214013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93856114
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028173
eigenvalues EBANDS = -2985.60255365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20815628 eV
energy without entropy = -433.23843801 energy(sigma->0) = -433.21825019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687632E+01 (-0.1685220E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2901611 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -20789.35214013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93856114
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050558
eigenvalues EBANDS = -2987.29040990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89578868 eV
energy without entropy = -434.92629426 energy(sigma->0) = -434.90595720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597232E+02 (-0.1505085E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3914096 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21215.59855658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26180783
PAW double counting = 10129.39856705 -9983.91028596
entropy T*S EENTRO = 0.04407027
eigenvalues EBANDS = -2535.28852367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92347301 eV
energy without entropy = -388.96754329 energy(sigma->0) = -388.93816310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3482218E+01 (-0.1256032E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1009319 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21355.23220580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43701683
PAW double counting = 15036.92593275 -14892.15035861
entropy T*S EENTRO = 0.04606870
eigenvalues EBANDS = -2399.63715678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44125487 eV
energy without entropy = -385.48732357 energy(sigma->0) = -385.45661110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417695E+01 (-0.2730278E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1941620 magnetization
Broyden mixing:
rms(total) = 0.43251E+00 rms(broyden)= 0.43244E+00
rms(prec ) = 0.45087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2518 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21425.74182361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41690642
PAW double counting = 17268.12586197 -17123.56858410
entropy T*S EENTRO = 0.02107334
eigenvalues EBANDS = -2331.44644216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02356009 eV
energy without entropy = -384.04463343 energy(sigma->0) = -384.03058454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5714293E+00 (-0.6153131E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1664164 magnetization
Broyden mixing:
rms(total) = 0.98740E-01 rms(broyden)= 0.98654E-01
rms(prec ) = 0.11827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.2910 1.0187 1.0187 1.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21504.92345499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52770446
PAW double counting = 18927.71986435 -18783.45763826
entropy T*S EENTRO = 0.03452950
eigenvalues EBANDS = -2255.52258385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45213075 eV
energy without entropy = -383.48666025 energy(sigma->0) = -383.46364058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5575113E-01 (-0.1384857E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1535422 magnetization
Broyden mixing:
rms(total) = 0.81027E-01 rms(broyden)= 0.80912E-01
rms(prec ) = 0.96021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.2448 1.3517 1.0192 1.0192 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21526.98294895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17514405
PAW double counting = 19029.92836725 -18885.62736228
entropy T*S EENTRO = 0.04433340
eigenvalues EBANDS = -2234.10336114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39637962 eV
energy without entropy = -383.44071303 energy(sigma->0) = -383.41115742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1571899E-01 (-0.3614141E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1516927 magnetization
Broyden mixing:
rms(total) = 0.67897E-01 rms(broyden)= 0.67722E-01
rms(prec ) = 0.82955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.2034 1.5380 1.1517 1.1517 0.9325 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21535.84976304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32642114
PAW double counting = 19011.50110992 -18867.15830052
entropy T*S EENTRO = 0.04180349
eigenvalues EBANDS = -2225.41137967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38066063 eV
energy without entropy = -383.42246412 energy(sigma->0) = -383.39459513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446701E-01 (-0.7712701E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1530051 magnetization
Broyden mixing:
rms(total) = 0.50711E-01 rms(broyden)= 0.50498E-01
rms(prec ) = 0.63765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.2965 2.2965 1.1120 1.1120 0.9763 0.9763 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21549.28920222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57658746
PAW double counting = 19006.61155736 -18862.21803431
entropy T*S EENTRO = 0.04366373
eigenvalues EBANDS = -2212.26021369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36619363 eV
energy without entropy = -383.40985735 energy(sigma->0) = -383.38074820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1200908E-01 (-0.5793448E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1513928 magnetization
Broyden mixing:
rms(total) = 0.43412E-01 rms(broyden)= 0.43256E-01
rms(prec ) = 0.52545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2875 2.2875 1.1665 1.1665 0.9651 0.9651 0.3376 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21566.78364676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90650997
PAW double counting = 19004.90569815 -18860.47054803
entropy T*S EENTRO = 0.04273437
eigenvalues EBANDS = -2195.12438029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35418454 eV
energy without entropy = -383.39691891 energy(sigma->0) = -383.36842933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5889007E-03 (-0.3295899E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1490868 magnetization
Broyden mixing:
rms(total) = 0.21270E-01 rms(broyden)= 0.21100E-01
rms(prec ) = 0.31144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.9028 2.5921 1.0779 1.0779 1.0016 1.0016 0.8557 0.3425 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21570.27910242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96434492
PAW double counting = 19004.46735652 -18860.03014401
entropy T*S EENTRO = 0.04189895
eigenvalues EBANDS = -2191.68739767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35359564 eV
energy without entropy = -383.39549460 energy(sigma->0) = -383.36756196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2901955E-02 (-0.8857123E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1484640 magnetization
Broyden mixing:
rms(total) = 0.16226E-01 rms(broyden)= 0.16203E-01
rms(prec ) = 0.22886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
3.2043 2.5201 1.2584 1.2584 1.1470 1.1470 1.0332 0.7408 0.3337 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21582.80091395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13225918
PAW double counting = 18975.94764277 -18831.47932071
entropy T*S EENTRO = 0.04063273
eigenvalues EBANDS = -2179.36624567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35649760 eV
energy without entropy = -383.39713033 energy(sigma->0) = -383.37004184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1329963E-01 (-0.7264455E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1466907 magnetization
Broyden mixing:
rms(total) = 0.13872E-01 rms(broyden)= 0.13840E-01
rms(prec ) = 0.18015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
3.9477 2.4970 1.9784 1.2311 1.0051 1.0051 0.9864 0.9864 0.7629 0.3356
0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21591.97907852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22178261
PAW double counting = 18965.88651531 -18821.41699673
entropy T*S EENTRO = 0.04083555
eigenvalues EBANDS = -2170.29230351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36979723 eV
energy without entropy = -383.41063278 energy(sigma->0) = -383.38340908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1138943E-01 (-0.3950061E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1458519 magnetization
Broyden mixing:
rms(total) = 0.12049E-01 rms(broyden)= 0.11990E-01
rms(prec ) = 0.14375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
4.7855 2.5713 2.1818 1.1737 1.1737 1.1948 1.1948 0.9566 0.9396 0.7200
0.3365 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21599.84920893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27955239
PAW double counting = 18953.27459420 -18808.80273379
entropy T*S EENTRO = 0.03971945
eigenvalues EBANDS = -2162.49255803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38118666 eV
energy without entropy = -383.42090611 energy(sigma->0) = -383.39442648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9661754E-02 (-0.2239974E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1461272 magnetization
Broyden mixing:
rms(total) = 0.95347E-02 rms(broyden)= 0.95221E-02
rms(prec ) = 0.10702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
5.0591 2.5054 2.5054 1.2161 1.2161 1.1564 1.1564 0.9623 0.8251 0.8251
0.5937 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21603.72233555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29204964
PAW double counting = 18948.85839316 -18804.38438863
entropy T*S EENTRO = 0.04018094
eigenvalues EBANDS = -2158.64419602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39084842 eV
energy without entropy = -383.43102936 energy(sigma->0) = -383.40424206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4127248E-02 (-0.4663546E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1461409 magnetization
Broyden mixing:
rms(total) = 0.64482E-02 rms(broyden)= 0.64449E-02
rms(prec ) = 0.73931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
5.3670 2.5261 2.5261 1.2431 1.2431 0.9481 0.9481 1.0846 1.0846 1.0370
0.7253 0.7253 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21604.72764767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29463837
PAW double counting = 18952.23760155 -18807.76434338
entropy T*S EENTRO = 0.04009933
eigenvalues EBANDS = -2157.64477191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39497566 eV
energy without entropy = -383.43507500 energy(sigma->0) = -383.40834211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3645123E-02 (-0.4640057E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1463879 magnetization
Broyden mixing:
rms(total) = 0.29798E-02 rms(broyden)= 0.29717E-02
rms(prec ) = 0.39280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
6.2171 2.6884 2.3986 1.5608 1.5608 1.0291 1.0291 1.0715 1.0715 0.9525
0.9383 0.7879 0.6956 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21605.38969249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29100724
PAW double counting = 18954.27564623 -18809.80101915
entropy T*S EENTRO = 0.04003641
eigenvalues EBANDS = -2156.98404708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39862079 eV
energy without entropy = -383.43865720 energy(sigma->0) = -383.41196626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5764615E-02 (-0.2780591E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1463126 magnetization
Broyden mixing:
rms(total) = 0.17649E-02 rms(broyden)= 0.17608E-02
rms(prec ) = 0.23926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
6.8085 3.0823 2.3082 1.9096 1.3127 1.3127 1.1325 1.1325 0.9767 0.9767
0.8900 0.8900 0.8279 0.7040 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.38521396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28441694
PAW double counting = 18956.66419427 -18812.18782902
entropy T*S EENTRO = 0.04000818
eigenvalues EBANDS = -2155.98940987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40438540 eV
energy without entropy = -383.44439359 energy(sigma->0) = -383.41772146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3291317E-02 (-0.1613217E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1462844 magnetization
Broyden mixing:
rms(total) = 0.22863E-02 rms(broyden)= 0.22828E-02
rms(prec ) = 0.26404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
7.4592 3.6208 2.1078 2.1078 1.6162 1.6162 1.0011 1.0011 1.0922 1.0922
1.0700 0.9466 0.9466 0.7924 0.6920 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.76428165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27831318
PAW double counting = 18958.00124052 -18813.52465807
entropy T*S EENTRO = 0.03998687
eigenvalues EBANDS = -2155.60772562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40767672 eV
energy without entropy = -383.44766359 energy(sigma->0) = -383.42100568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2545740E-02 (-0.1824887E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1462461 magnetization
Broyden mixing:
rms(total) = 0.67083E-03 rms(broyden)= 0.66254E-03
rms(prec ) = 0.88044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
7.8177 4.3024 2.4564 2.4564 1.5051 1.5051 1.2382 0.9911 0.9911 1.0450
1.0450 1.0114 1.0114 0.8590 0.7901 0.6922 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.92266230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27239849
PAW double counting = 18957.88761984 -18813.41110801
entropy T*S EENTRO = 0.03992146
eigenvalues EBANDS = -2155.44583998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41022246 eV
energy without entropy = -383.45014392 energy(sigma->0) = -383.42352961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9085398E-03 (-0.5085221E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1461137 magnetization
Broyden mixing:
rms(total) = 0.56606E-03 rms(broyden)= 0.56568E-03
rms(prec ) = 0.68213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
8.1405 4.5073 2.5140 2.5140 1.6615 1.6615 1.2220 1.2220 0.9992 0.9992
1.0917 1.0917 0.3364 0.3364 0.9222 0.9222 0.6920 0.7782 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.98832604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27206420
PAW double counting = 18958.47465549 -18813.99823479
entropy T*S EENTRO = 0.03992318
eigenvalues EBANDS = -2155.38066108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41113100 eV
energy without entropy = -383.45105418 energy(sigma->0) = -383.42443873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3269569E-03 (-0.1008354E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1460905 magnetization
Broyden mixing:
rms(total) = 0.41230E-03 rms(broyden)= 0.41216E-03
rms(prec ) = 0.49865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.3005 4.8999 2.5806 2.5806 1.6307 1.6307 1.2798 1.2798 1.0437 1.0437
0.9538 0.9538 1.0210 1.0210 0.9198 0.9198 0.7824 0.6901 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21607.00130557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27154842
PAW double counting = 18958.10952307 -18813.63309382
entropy T*S EENTRO = 0.03992171
eigenvalues EBANDS = -2155.36749981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41145796 eV
energy without entropy = -383.45137966 energy(sigma->0) = -383.42476519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2137980E-03 (-0.8147224E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1460949 magnetization
Broyden mixing:
rms(total) = 0.27188E-03 rms(broyden)= 0.27116E-03
rms(prec ) = 0.33496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
8.4888 5.1191 2.7596 2.5254 1.6662 1.6662 1.5993 1.5993 1.3169 0.9948
0.9948 1.0700 1.0700 0.3364 0.3364 0.9111 0.9111 0.9824 0.9070 0.6914
0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.99729086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27134662
PAW double counting = 18957.68501495 -18813.20866030
entropy T*S EENTRO = 0.03991218
eigenvalues EBANDS = -2155.37144239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41167175 eV
energy without entropy = -383.45158393 energy(sigma->0) = -383.42497581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1377446E-03 (-0.5686227E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1461153 magnetization
Broyden mixing:
rms(total) = 0.20802E-03 rms(broyden)= 0.20765E-03
rms(prec ) = 0.24365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
8.7396 5.5166 3.1558 2.4356 2.0513 2.0513 1.2116 1.2116 1.3410 1.3410
0.9855 0.9855 1.0658 1.0658 0.3364 0.3364 0.9621 0.9621 0.9976 0.8109
0.8109 0.6911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.99673286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27131397
PAW double counting = 18957.47735021 -18813.00097492
entropy T*S EENTRO = 0.03990830
eigenvalues EBANDS = -2155.37212225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41180950 eV
energy without entropy = -383.45171780 energy(sigma->0) = -383.42511226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7508954E-04 (-0.3467620E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1461178 magnetization
Broyden mixing:
rms(total) = 0.14980E-03 rms(broyden)= 0.14971E-03
rms(prec ) = 0.16960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
8.7837 5.5740 3.2738 2.4742 2.0699 1.2535 1.2535 1.5306 1.5306 1.5217
0.3364 0.3364 0.9936 0.9936 1.0574 1.0574 1.0432 0.9778 0.9778 0.8223
0.8223 0.6921 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.99595645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27124144
PAW double counting = 18957.37391741 -18812.89756350
entropy T*S EENTRO = 0.03990678
eigenvalues EBANDS = -2155.37287833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41188459 eV
energy without entropy = -383.45179137 energy(sigma->0) = -383.42518685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1209762E-04 (-0.1261006E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1461232 magnetization
Broyden mixing:
rms(total) = 0.13624E-03 rms(broyden)= 0.13618E-03
rms(prec ) = 0.15363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
8.8104 5.7337 3.2987 2.4702 1.9778 1.9778 1.1494 1.1494 1.3352 1.2789
1.2789 0.3364 0.3364 1.0470 1.0470 1.1844 1.1844 0.9665 0.9665 0.9476
0.9476 0.8019 0.8019 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.99316586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27121850
PAW double counting = 18957.33698324 -18812.86059990
entropy T*S EENTRO = 0.03990794
eigenvalues EBANDS = -2155.37568865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41189669 eV
energy without entropy = -383.45180463 energy(sigma->0) = -383.42519933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2273720E-04 (-0.7392158E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1461194 magnetization
Broyden mixing:
rms(total) = 0.67617E-04 rms(broyden)= 0.67579E-04
rms(prec ) = 0.82502E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
8.9464 6.0991 3.8773 2.4851 2.4851 1.8960 1.8960 1.1325 1.1325 1.3941
1.3941 0.3364 0.3364 1.0060 1.0060 1.0216 1.0216 1.0908 1.0622 1.0622
0.9042 0.9042 0.6913 0.8087 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.98930058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27123656
PAW double counting = 18957.42883505 -18812.95245802
entropy T*S EENTRO = 0.03990207
eigenvalues EBANDS = -2155.37958255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41191942 eV
energy without entropy = -383.45182149 energy(sigma->0) = -383.42522011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1790789E-04 (-0.8023633E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1461119 magnetization
Broyden mixing:
rms(total) = 0.44805E-04 rms(broyden)= 0.44752E-04
rms(prec ) = 0.53197E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
8.9489 6.3226 4.0296 2.5257 2.5257 1.7944 1.7944 1.1197 1.1197 0.3364
0.3364 1.2744 1.2744 1.0160 1.0160 1.0350 1.0350 1.3014 1.3014 1.2420
0.9240 0.9240 0.9185 0.6915 0.8020 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.98790523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27130447
PAW double counting = 18957.46561459 -18812.98925261
entropy T*S EENTRO = 0.03989960
eigenvalues EBANDS = -2155.38104619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41193733 eV
energy without entropy = -383.45183693 energy(sigma->0) = -383.42523720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5610536E-05 (-0.2284059E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1461119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.92774245
-Hartree energ DENC = -21606.98502020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27126473
PAW double counting = 18957.47728885 -18813.00092806
entropy T*S EENTRO = 0.03990030
eigenvalues EBANDS = -2155.38389661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41194294 eV
energy without entropy = -383.45184324 energy(sigma->0) = -383.42524304
--------------------------------------------------------------------------------------------------------
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 -57.6230 2 -57.5430 3 -57.8943 4 -57.7024 5 -57.5542
6 -58.0382 7 -93.1924 8 -93.4493 9 -93.2931 10 -93.0146
11 -92.9662 12 -93.2222 13 -93.5999 14 -93.3090 15 -93.0386
16 -93.1929 17 -79.4889 18 -79.9305 19 -80.4084 20 -80.1540
21 -79.5497 22 -79.9374 23 -80.5177 24 -80.2973 25 -72.1800
26 -72.3595 27 -72.5059 28 -72.1680 29 -72.6608 30 -72.3919
31 -41.7212 32 -41.6492 33 -43.5445 34 -41.3543 35 -41.3013
36 -41.3832 37 -41.7206 38 -41.7930 39 -41.7074 40 -44.7470
41 -44.5701 42 -40.0484 43 -39.9498 44 -40.0172 45 -40.0146
46 -39.9220 47 -40.0000 48 -43.0713 49 -43.0821 50 -43.2027
51 -43.2131 52 -41.8313 53 -41.7339 54 -43.6238 55 -41.4708
56 -41.4169 57 -41.4616 58 -41.8231 59 -41.8752 60 -41.8097
61 -44.8216 62 -44.7257 63 -40.0768 64 -40.0329 65 -40.1068
66 -40.0700 67 -40.1668 68 -40.1735 69 -43.3514 70 -43.3376
71 -43.1256 72 -43.1314
E-fermi : -5.3535 XC(G=0): -1.0331 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0758 2.00000
2 -24.9176 2.00000
3 -24.5141 2.00000
4 -24.4219 2.00000
5 -24.2611 2.00000
6 -24.2228 2.00000
7 -23.7379 2.00000
8 -23.7011 2.00000
9 -20.8400 2.00000
10 -20.6898 2.00000
11 -20.5570 2.00000
12 -20.5042 2.00000
13 -19.8146 2.00000
14 -19.7381 2.00000
15 -17.3573 2.00000
16 -17.2679 2.00000
17 -16.8842 2.00000
18 -16.7325 2.00000
19 -16.4369 2.00000
20 -16.3312 2.00000
21 -13.7420 2.00000
22 -13.7323 2.00000
23 -13.4658 2.00000
24 -13.3070 2.00000
25 -13.0337 2.00000
26 -12.9773 2.00000
27 -12.5465 2.00000
28 -12.4088 2.00000
29 -12.3854 2.00000
30 -12.3356 2.00000
31 -11.8170 2.00000
32 -11.7688 2.00000
33 -11.7436 2.00000
34 -11.6155 2.00000
35 -11.5305 2.00000
36 -11.4759 2.00000
37 -10.7356 2.00000
38 -10.6484 2.00000
39 -10.3342 2.00000
40 -10.2948 2.00000
41 -10.0835 2.00000
42 -10.0173 2.00000
43 -9.8970 2.00000
44 -9.8470 2.00000
45 -9.8150 2.00000
46 -9.8118 2.00000
47 -9.7326 2.00000
48 -9.6632 2.00000
49 -9.5339 2.00000
50 -9.5043 2.00000
51 -9.4061 2.00000
52 -9.3676 2.00000
53 -9.2467 2.00000
54 -9.1923 2.00000
55 -9.1551 2.00000
56 -9.1243 2.00000
57 -8.8530 2.00000
58 -8.8202 2.00000
59 -8.7688 2.00000
60 -8.6869 2.00000
61 -8.6434 2.00000
62 -8.4833 2.00000
63 -8.3348 2.00000
64 -8.2651 2.00000
65 -8.2304 2.00000
66 -8.1580 2.00000
67 -8.0532 2.00000
68 -8.0167 2.00000
69 -7.8625 2.00000
70 -7.7868 2.00000
71 -7.7425 2.00000
72 -7.5711 2.00000
73 -7.4897 2.00000
74 -7.4100 2.00000
75 -7.3416 2.00000
76 -7.2630 2.00000
77 -7.2195 2.00000
78 -7.1606 2.00000
79 -7.0815 2.00000
80 -7.0301 2.00000
81 -6.8805 2.00000
82 -6.8402 2.00000
83 -6.7402 2.00000
84 -6.6101 2.00000
85 -6.2804 2.00000
86 -6.2678 2.00000
87 -6.0493 2.00001
88 -6.0063 2.00004
89 -5.8301 2.00385
90 -5.5808 2.06820
91 -5.5396 2.03255
92 -5.4869 1.89535
93 -0.9552 -0.00000
94 -0.7123 -0.00000
95 -0.5750 -0.00000
96 -0.4732 -0.00000
97 -0.2990 -0.00000
98 -0.2768 -0.00000
99 -0.1151 -0.00000
100 -0.0315 -0.00000
101 0.0375 0.00000
102 0.1821 0.00000
103 0.2088 0.00000
104 0.2376 0.00000
105 0.2879 0.00000
106 0.3448 0.00000
107 0.4077 0.00000
108 0.4253 0.00000
109 0.4809 0.00000
110 0.5028 0.00000
111 0.5319 0.00000
112 0.5727 0.00000
113 0.6177 0.00000
114 0.6668 0.00000
115 0.7076 0.00000
116 0.7198 0.00000
117 0.7453 0.00000
118 0.7749 0.00000
119 0.8208 0.00000
120 0.8448 0.00000
121 0.8589 0.00000
122 0.8845 0.00000
123 0.9120 0.00000
124 0.9281 0.00000
125 0.9900 0.00000
126 1.0221 0.00000
127 1.0592 0.00000
128 1.0707 0.00000
129 1.0907 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.443
-0.001 -0.001 8.450 0.004 -0.005 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.004 0.006 -0.005 0.002 8.443 0.010 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.020 -0.195 -0.114 0.003 -0.030 -0.018
-3.073 1.328 -0.014 0.157 0.084 -0.001 0.017 0.010
0.020 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3068.37304 5676.30158 6527.24076 1123.47127 1080.77559 -955.40653
Hartree 5133.55587 7705.56357 8767.85648 899.07928 916.99979 -911.42103
E(xc) -724.15315 -723.66257 -724.21647 0.66485 0.40639 0.02141
Local -10181.95475-15345.20147-17299.87100 -1980.09283 -1984.18067 1879.31889
n-local -63.34090 -63.54638 -66.08331 0.47843 0.46123 1.02381
augment 9.98803 9.33374 11.86138 -2.15577 -0.59771 -0.51235
Kinetic 2734.27851 2718.51524 2758.75110 -42.87605 -13.81186 -12.92564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4906170 -9.9335373 -11.6983334 -1.4308166 0.0527618 0.0985618
in kB -1.8675365 -1.7683654 -2.0825338 -0.2547136 0.0093926 0.0175459
external PRESSURE = -1.9061452 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.169E+02 0.116E+03 -.934E+02 0.167E+02 -.112E+03 -.138E+01 0.260E+00 -.344E+01 0.201E-04 -.306E-05 0.232E-04
-.211E+02 0.128E+03 -.806E+02 0.193E+02 -.125E+03 0.799E+02 0.174E+01 -.244E+01 0.778E+00 -.192E-04 -.119E-04 0.895E-04
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-.702E+02 -.631E+01 0.126E+03 0.691E+02 0.482E+01 -.122E+03 0.115E+01 0.150E+01 -.324E+01 -.606E-04 0.188E-04 0.274E-05
0.705E+02 0.557E+02 -.708E+02 -.676E+02 -.559E+02 0.700E+02 -.292E+01 0.172E+00 0.667E+00 -.869E-04 -.206E-04 0.634E-04
0.115E+03 0.936E+02 0.757E+02 -.112E+03 -.934E+02 -.749E+02 -.293E+01 -.217E+00 -.830E+00 -.135E-04 0.503E-04 0.511E-04
0.163E+02 0.216E+02 -.369E+01 -.126E+02 -.217E+02 0.368E+01 -.367E+01 0.131E+00 -.658E-02 -.217E-04 -.160E-04 0.722E-04
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0.994E+01 0.550E+02 0.788E+02 -.124E+02 -.530E+02 -.798E+02 0.242E+01 -.201E+01 0.969E+00 -.194E-04 0.226E-04 0.813E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.150E+01 -.287E+02 -.485E-05 -.851E-04 0.843E-04
0.149E+03 -.249E+01 0.468E+02 -.148E+03 -.758E+01 -.578E+02 -.113E+01 0.101E+02 0.110E+02 -.102E-03 -.928E-04 0.157E-03
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0.915E+02 -.239E+03 0.243E+03 -.127E+03 0.251E+03 -.251E+03 0.356E+02 -.125E+02 0.792E+01 0.617E-04 -.100E-03 0.227E-04
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0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.654E+02 0.552E+02 -.250E+00 0.155E+01 -.631E+00 -.522E-04 0.752E-04 0.355E-04
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.240E+01 0.154E+02 -.254E+01 -.276E-04 0.160E-03 0.201E-03
0.211E+03 -.302E+02 -.703E+02 -.211E+03 0.206E+02 0.796E+02 -.278E+00 0.963E+01 -.937E+01 0.190E-03 -.160E-05 -.152E-03
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0.212E+02 0.432E+02 0.689E+02 -.213E+02 -.470E+02 -.725E+02 0.840E-01 0.384E+01 0.359E+01 0.777E-05 0.389E-05 0.840E-06
0.668E+02 -.536E+02 0.447E+02 -.705E+02 0.571E+02 -.463E+02 0.362E+01 -.350E+01 0.162E+01 0.137E-04 -.112E-04 0.997E-05
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0.379E+01 0.725E+02 0.262E+02 -.427E+01 -.765E+02 -.297E+02 0.484E+00 0.404E+01 0.350E+01 0.219E-06 0.871E-05 0.297E-04
0.132E+02 0.442E+02 -.726E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.475E+01 0.588E-06 -.169E-05 0.159E-04
-.514E+02 0.158E+02 -.320E+02 0.566E+02 -.148E+02 0.327E+02 -.522E+01 -.102E+01 -.652E+00 -.115E-04 -.608E-05 0.240E-04
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0.412E+01 0.316E+02 0.665E+02 -.434E+01 -.346E+02 -.709E+02 0.215E+00 0.305E+01 0.437E+01 -.111E-04 0.262E-04 0.800E-05
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-.717E+02 -.915E+02 -.363E+02 0.781E+02 0.965E+02 0.378E+02 -.643E+01 -.501E+01 -.147E+01 -.310E-04 -.263E-04 -.227E-05
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0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.312E+00 -.192E+01 -.241E+01 -.394E-06 -.461E-04 -.385E-05
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.241E+01 -.291E-05 -.330E-04 0.381E-04
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0.279E+01 -.329E+01 -.555E+02 -.135E+01 0.429E+01 0.580E+02 -.144E+01 -.993E+00 -.255E+01 0.297E-04 -.398E-07 -.482E-04
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0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.183E-04 0.584E-04 0.241E-04
-.342E+02 -.109E+02 0.611E+02 0.399E+02 0.142E+02 -.641E+02 -.565E+01 -.332E+01 0.298E+01 0.489E-04 0.515E-04 0.131E-05
0.840E+02 0.112E+01 0.622E+02 -.900E+02 0.304E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.541E-04 0.383E-04 0.144E-05
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.845E+02 0.396E+02 0.645E-01 -.674E+01 -.261E+01 0.249E-04 0.611E-06 -.275E-04
0.840E+02 0.416E+01 0.469E+02 -.888E+02 -.504E+01 -.521E+02 0.486E+01 0.885E+00 0.524E+01 0.227E-04 0.899E-05 -.294E-04
0.180E+02 -.344E+02 0.683E+02 -.208E+02 0.375E+02 -.715E+02 0.273E+01 -.306E+01 0.326E+01 -.250E-04 0.249E-04 -.157E-04
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0.347E+02 -.129E+02 0.319E+02 -.374E+02 0.160E+02 -.354E+02 0.273E+01 -.321E+01 0.345E+01 -.121E-04 -.445E-05 0.139E-04
0.108E+02 -.872E+01 -.751E+02 -.111E+02 0.110E+02 0.800E+02 0.271E+00 -.227E+01 -.488E+01 -.226E-04 -.174E-04 0.850E-05
0.432E+02 0.637E+02 -.206E+02 -.457E+02 -.685E+02 0.209E+02 0.255E+01 0.471E+01 -.228E+00 -.913E-05 0.729E-05 0.239E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.519E+01 0.332E+00 -.709E-05 -.245E-04 0.124E-04
0.357E+02 -.682E+01 0.685E+02 -.372E+02 0.915E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 -.167E-04 0.407E-04 -.333E-04
0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.323E-04 0.324E-04 0.488E-04
-.228E+02 0.127E+03 -.134E+02 0.236E+02 -.135E+03 0.133E+02 -.839E+00 0.824E+01 0.983E-01 -.976E-05 0.851E-05 0.288E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.837E+00 0.761E+01 -.285E-04 0.648E-05 -.270E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.791E-05 -.447E-04 -.131E-04
-.702E+02 0.171E+01 0.335E+02 0.721E+02 -.173E+01 -.359E+02 -.197E+01 0.171E-01 0.237E+01 -.527E-05 -.265E-05 -.293E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.265E+00 -.723E-04 0.177E-04 -.265E-04
0.833E+00 0.136E+02 -.522E+02 -.187E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.650E-04 -.397E-04 0.477E-05
0.250E+02 -.360E+02 0.154E+01 -.280E+02 0.360E+02 -.131E+01 0.298E+01 0.411E-02 -.233E+00 -.269E-04 0.135E-04 -.270E-04
-.230E+02 -.649E+02 0.788E+00 0.240E+02 0.678E+02 -.255E+00 -.103E+01 -.286E+01 -.534E+00 -.322E-04 0.549E-05 -.404E-04
0.188E+02 0.318E+02 0.666E+02 -.223E+02 -.371E+02 -.698E+02 0.353E+01 0.531E+01 0.326E+01 -.322E-04 -.107E-04 -.323E-04
-.895E+02 -.255E+02 0.536E+02 0.962E+02 0.261E+02 -.563E+02 -.666E+01 -.622E+00 0.265E+01 0.298E-05 0.447E-05 -.255E-04
-.788E+02 0.417E+02 -.377E+02 0.833E+02 -.470E+02 0.397E+02 -.450E+01 0.526E+01 -.197E+01 0.328E-04 -.779E-04 -.435E-05
-.676E+02 -.729E+02 0.139E+02 0.712E+02 0.784E+02 -.167E+02 -.357E+01 -.556E+01 0.281E+01 0.176E-04 0.501E-04 -.637E-04
-----------------------------------------------------------------------------------------------
-.417E+02 0.218E+02 0.928E+02 0.270E-12 -.242E-12 -.320E-12 0.417E+02 -.219E+02 -.927E+02 -.175E-02 -.260E-04 0.185E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75321 10.71411 6.34495 0.002921 0.041634 -0.019687
11.13581 8.52968 8.54144 0.006925 0.005906 -0.005308
13.86344 10.44815 6.17806 0.024492 0.013447 0.030290
17.50485 6.94212 4.63235 0.018357 0.005759 0.020579
15.60922 7.73385 6.95263 0.003642 -0.024559 -0.116101
15.19551 4.94974 4.00941 0.005827 0.004499 -0.002684
10.18611 10.04908 8.01159 -0.034293 0.001378 -0.018613
12.39575 11.58531 6.27324 -0.059262 0.042287 0.004011
7.03026 9.72066 8.34964 -0.056713 0.004333 0.017104
5.35973 8.06126 10.20094 0.001000 0.001688 -0.007030
6.90728 6.74697 7.86226 -0.004359 -0.000232 -0.000857
17.37914 7.59681 6.39552 0.009320 -0.065259 0.032795
17.02254 5.16217 4.36275 -0.000262 0.007879 0.004252
19.34818 10.01079 6.89399 -0.054042 -0.046824 -0.003166
19.07926 12.18773 8.95423 0.046885 0.009249 0.047364
18.16462 12.70654 6.11476 -0.014322 -0.004320 0.050822
10.28569 11.25363 9.14022 -0.015733 -0.016814 0.012954
8.59849 9.60606 7.89153 0.094202 0.007552 -0.008632
12.45493 12.45130 7.71351 -0.021924 0.052107 -0.054557
12.40673 12.60004 4.95259 -0.036109 0.043428 0.055346
18.25142 6.62339 7.41116 0.071413 -0.040833 -0.068594
18.03435 9.11068 6.46331 0.055052 0.017456 0.036737
17.47559 4.38894 5.77839 -0.002759 -0.023287 -0.001400
17.91491 4.42569 3.16455 -0.003374 -0.013082 -0.041821
6.43968 8.14724 8.82206 0.000630 0.003280 -0.003114
6.94435 6.99181 6.15746 -0.019811 -0.006300 0.003067
3.93353 9.02672 10.09370 -0.001944 -0.013279 -0.004039
18.88077 11.63183 7.29890 -0.011278 0.006908 -0.035338
18.50031 12.31647 4.47225 -0.019775 -0.076182 -0.083768
20.66330 12.58581 9.50444 -0.085484 0.017237 -0.018610
10.74679 9.90413 5.59476 0.007373 0.028169 0.006296
9.99976 11.45112 6.01371 -0.042705 -0.019755 0.000579
10.99767 11.89737 8.94337 0.013152 0.016281 -0.001980
11.03578 7.70950 7.81443 -0.000471 -0.002591 -0.001765
10.75603 8.16856 9.50910 -0.001385 0.000684 0.002463
12.20724 8.74946 8.66551 -0.001786 -0.003363 -0.001245
14.83266 10.97539 6.17735 -0.077324 0.014284 -0.011553
13.81589 9.81938 5.27394 -0.012869 0.050264 0.029167
13.86129 9.78146 7.05238 -0.014138 0.053264 -0.047441
13.22001 13.02984 7.86261 -0.018257 0.010214 0.014504
13.27071 12.75059 4.53734 -0.022010 0.037072 -0.022587
6.85697 10.63502 9.51941 0.003570 -0.003003 -0.006577
6.26496 10.25330 7.18391 0.005438 -0.002857 0.001723
4.97400 6.62698 10.32330 0.003072 0.000958 0.005421
6.05153 8.54929 11.42851 0.003717 0.003689 0.000481
8.28534 6.31385 8.23568 -0.000109 -0.001077 -0.001365
5.91334 5.67924 8.16769 -0.001712 -0.002236 0.000385
7.73646 7.47442 5.74001 0.007890 0.004694 -0.004971
6.08969 7.20871 5.64900 0.006357 -0.001289 0.004499
3.92856 9.97907 10.44819 0.001896 0.012480 0.003443
3.25425 8.90796 9.34617 0.004772 -0.001131 0.004298
16.91939 7.58008 3.94666 0.013545 -0.003025 0.039992
18.56331 7.04616 4.33545 0.012255 -0.010595 -0.024559
18.17612 5.68173 7.14869 0.048520 -0.007660 0.032564
15.06255 8.37465 6.24987 0.008756 -0.103069 0.043511
15.55361 8.19965 7.94743 -0.008353 -0.038013 0.019854
15.09496 6.76200 6.99049 0.085242 -0.040179 0.048139
14.91743 3.88713 3.94103 0.002058 -0.006609 -0.000948
14.91595 5.43221 3.05918 -0.005594 -0.001405 0.001522
14.58410 5.40617 4.80240 0.001306 -0.000998 0.000719
17.56373 3.42241 5.74366 0.002279 0.018294 -0.001273
17.51736 4.34179 2.28406 0.011339 0.000541 0.022695
20.00919 9.43646 8.10357 -0.002282 0.001496 -0.003346
20.29847 10.00391 5.74398 0.002144 -0.001733 -0.010019
18.25223 13.42766 9.05064 -0.002008 0.009085 -0.006109
18.58700 11.12602 9.87656 0.003069 -0.001159 -0.001679
16.67127 12.69211 6.22695 0.005045 0.001730 0.000178
18.67439 14.08355 6.38177 0.000180 -0.001388 -0.001916
18.00509 11.55189 4.01616 0.022707 0.052602 0.026167
19.44662 12.39271 4.10547 -0.003934 -0.001424 0.005932
21.30264 11.83998 9.76631 0.029603 -0.024056 0.008924
21.17168 13.36503 9.09276 0.010431 0.007756 0.003878
-----------------------------------------------------------------------------------
total drift: -0.015553 -0.038320 0.038465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4119429411 eV
energy without entropy= -383.4518432426 energy(sigma->0) = -383.42524304
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.672 1.491 0.013 2.176
5 0.673 1.512 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.673 0.964 0.318 1.955
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.336 1.965
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.271 1.911
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.945 0.011 4.202
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.504
User time (sec): 311.025
System time (sec): 4.479
Elapsed time (sec): 315.526
Maximum memory used (kb): 2882812.
Average memory used (kb): N/A
Minor page faults: 242067
Major page faults: 0
Voluntary context switches: 3489