./iterations/neb0_image01_iter20_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:29:21
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 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.518 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.509- 40 0.97 8 1.69
20 0.433 0.609 0.327- 41 0.97 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 14 1.64 12 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.74 10 1.75 11 1.76
26 0.204 0.398 0.408- 49 1.02 48 1.02 11 1.72
27 0.137 0.475 0.721- 50 1.02 51 1.02 10 1.73
28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.264- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.01 71 1.01 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.97
42 0.228 0.567 0.639- 9 1.50
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.01
72 0.546 0.246 0.192- 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)
0.358141470 0.546644890 0.414012910
0.353729970 0.434815530 0.559444330
0.451018270 0.477275500 0.395026830
0.632703190 0.645978780 0.348966520
0.600650910 0.551548590 0.501268990
0.645224060 0.751506090 0.502653360
0.334722650 0.520056900 0.524751680
0.419762660 0.557479450 0.409669220
0.229379180 0.522701760 0.559007360
0.187261980 0.436467630 0.700567350
0.210281190 0.377066710 0.518070030
0.589574660 0.583550850 0.386416050
0.627054550 0.734478300 0.385492120
0.583995660 0.458735470 0.246291630
0.552927150 0.324236360 0.312864410
0.651086250 0.355191710 0.314582950
0.347971980 0.576864460 0.600738420
0.279823920 0.518452300 0.517684080
0.432784150 0.592291760 0.508621370
0.432965380 0.608884850 0.326641470
0.539277150 0.618941510 0.380740930
0.590385980 0.518882540 0.319217320
0.572226550 0.749311640 0.373927160
0.654849020 0.783798480 0.315612480
0.209749620 0.444755650 0.593143760
0.204220130 0.398235950 0.407703060
0.136870300 0.475494360 0.720745600
0.596530560 0.380512060 0.289226120
0.692123130 0.401342240 0.263500340
0.528930750 0.281048300 0.225720820
0.348107620 0.510891670 0.361731030
0.342500040 0.595000110 0.397021860
0.377825640 0.595184240 0.591186690
0.345016870 0.396238650 0.510110130
0.337999970 0.420987880 0.623128570
0.390051500 0.433583420 0.569420340
0.487104830 0.486769210 0.391956150
0.441441460 0.452954100 0.332076810
0.444864950 0.441715360 0.449534700
0.463430750 0.607149150 0.514850880
0.464870960 0.611949860 0.315289950
0.227719140 0.567027460 0.639235570
0.200527980 0.550960490 0.487291840
0.180597780 0.363319760 0.714897440
0.218846660 0.465607040 0.766670690
0.253591240 0.340448690 0.523910170
0.172708510 0.332370650 0.544708050
0.231223230 0.412859900 0.371604720
0.176234370 0.421602090 0.385507020
0.136082460 0.525088510 0.735784540
0.108838900 0.461700890 0.687278290
0.666097360 0.627625000 0.367692750
0.631938130 0.646780290 0.275317220
0.541427190 0.668027530 0.375935890
0.632752700 0.524975370 0.504024720
0.574531230 0.516022340 0.521592420
0.601535860 0.592099280 0.550834990
0.639960930 0.804292750 0.520820960
0.680814350 0.740107280 0.512012550
0.626228050 0.720952340 0.550390290
0.561797330 0.795158900 0.371043000
0.672741510 0.819508530 0.340666900
0.536335270 0.456649940 0.217576010
0.613199370 0.474672910 0.168730920
0.572834880 0.273440540 0.373984180
0.516096740 0.362082400 0.356100960
0.660330690 0.361281930 0.412091080
0.654864360 0.283740610 0.286458980
0.705371060 0.442212500 0.293758070
0.695084970 0.404334670 0.196009870
0.506816850 0.304311980 0.184998070
0.546356200 0.245699420 0.192007700
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)
0.35814147 0.54664489 0.41401291
0.35372997 0.43481553 0.55944433
0.45101827 0.47727550 0.39502683
0.63270319 0.64597878 0.34896652
0.60065091 0.55154859 0.50126899
0.64522406 0.75150609 0.50265336
0.33472265 0.52005690 0.52475168
0.41976266 0.55747945 0.40966922
0.22937918 0.52270176 0.55900736
0.18726198 0.43646763 0.70056735
0.21028119 0.37706671 0.51807003
0.58957466 0.58355085 0.38641605
0.62705455 0.73447830 0.38549212
0.58399566 0.45873547 0.24629163
0.55292715 0.32423636 0.31286441
0.65108625 0.35519171 0.31458295
0.34797198 0.57686446 0.60073842
0.27982392 0.51845230 0.51768408
0.43278415 0.59229176 0.50862137
0.43296538 0.60888485 0.32664147
0.53927715 0.61894151 0.38074093
0.59038598 0.51888254 0.31921732
0.57222655 0.74931164 0.37392716
0.65484902 0.78379848 0.31561248
0.20974962 0.44475565 0.59314376
0.20422013 0.39823595 0.40770306
0.13687030 0.47549436 0.72074560
0.59653056 0.38051206 0.28922612
0.69212313 0.40134224 0.26350034
0.52893075 0.28104830 0.22572082
0.34810762 0.51089167 0.36173103
0.34250004 0.59500011 0.39702186
0.37782564 0.59518424 0.59118669
0.34501687 0.39623865 0.51011013
0.33799997 0.42098788 0.62312857
0.39005150 0.43358342 0.56942034
0.48710483 0.48676921 0.39195615
0.44144146 0.45295410 0.33207681
0.44486495 0.44171536 0.44953470
0.46343075 0.60714915 0.51485088
0.46487096 0.61194986 0.31528995
0.22771914 0.56702746 0.63923557
0.20052798 0.55096049 0.48729184
0.18059778 0.36331976 0.71489744
0.21884666 0.46560704 0.76667069
0.25359124 0.34044869 0.52391017
0.17270851 0.33237065 0.54470805
0.23122323 0.41285990 0.37160472
0.17623437 0.42160209 0.38550702
0.13608246 0.52508851 0.73578454
0.10883890 0.46170089 0.68727829
0.66609736 0.62762500 0.36769275
0.63193813 0.64678029 0.27531722
0.54142719 0.66802753 0.37593589
0.63275270 0.52497537 0.50402472
0.57453123 0.51602234 0.52159242
0.60153586 0.59209928 0.55083499
0.63996093 0.80429275 0.52082096
0.68081435 0.74010728 0.51201255
0.62622805 0.72095234 0.55039029
0.56179733 0.79515890 0.37104300
0.67274151 0.81950853 0.34066690
0.53633527 0.45664994 0.21757601
0.61319937 0.47467291 0.16873092
0.57283488 0.27344054 0.37398418
0.51609674 0.36208240 0.35610096
0.66033069 0.36128193 0.41209108
0.65486436 0.28374061 0.28645898
0.70537106 0.44221250 0.29375807
0.69508497 0.40433467 0.19600987
0.50681685 0.30431198 0.18499807
0.54635620 0.24569942 0.19200770
position of ions in cartesian coordinates (Angst):
10.74424410 10.93289780 6.21019365
10.61189910 8.69631060 8.39166495
13.53054810 9.54551000 5.92540245
18.98109570 12.91957560 5.23449780
18.01952730 11.03097180 7.51903485
19.35672180 15.03012180 7.53980040
10.04167950 10.40113800 7.87127520
12.59287980 11.14958900 6.14503830
6.88137540 10.45403520 8.38511040
5.61785940 8.72935260 10.50851025
6.30843570 7.54133420 7.77105045
17.68723980 11.67101700 5.79624075
18.81163650 14.68956600 5.78238180
17.51986980 9.17470940 3.69437445
16.58781450 6.48472720 4.69296615
19.53258750 7.10383420 4.71874425
10.43915940 11.53728920 9.01107630
8.39471760 10.36904600 7.76526120
12.98352450 11.84583520 7.62932055
12.98896140 12.17769700 4.89962205
16.17831450 12.37883020 5.71111395
17.71157940 10.37765080 4.78825980
17.16679650 14.98623280 5.60890740
19.64547060 15.67596960 4.73418720
6.29248860 8.89511300 8.89715640
6.12660390 7.96471900 6.11554590
4.10610900 9.50988720 10.81118400
17.89591680 7.61024120 4.33839180
20.76369390 8.02684480 3.95250510
15.86792250 5.62096600 3.38581230
10.44322860 10.21783340 5.42596545
10.27500120 11.90000220 5.95532790
11.33476920 11.90368480 8.86780035
10.35050610 7.92477300 7.65165195
10.13999910 8.41975760 9.34692855
11.70154500 8.67166840 8.54130510
14.61314490 9.73538420 5.87934225
13.24324380 9.05908200 4.98115215
13.34594850 8.83430720 6.74302050
13.90292250 12.14298300 7.72276320
13.94612880 12.23899720 4.72934925
6.83157420 11.34054920 9.58853355
6.01583940 11.01920980 7.30937760
5.41793340 7.26639520 10.72346160
6.56539980 9.31214080 11.50006035
7.60773720 6.80897380 7.85865255
5.18125530 6.64741300 8.17062075
6.93669690 8.25719800 5.57407080
5.28703110 8.43204180 5.78260530
4.08247380 10.50177020 11.03676810
3.26516700 9.23401780 10.30917435
19.98292080 12.55250000 5.51539125
18.95814390 12.93560580 4.12975830
16.24281570 13.36055060 5.63903835
18.98258100 10.49950740 7.56037080
17.23593690 10.32044680 7.82388630
18.04607580 11.84198560 8.26252485
19.19882790 16.08585500 7.81231440
20.42443050 14.80214560 7.68018825
18.78684150 14.41904680 8.25585435
16.85391990 15.90317800 5.56564500
20.18224530 16.39017060 5.11000350
16.09005810 9.13299880 3.26364015
18.39598110 9.49345820 2.53096380
17.18504640 5.46881080 5.60976270
15.48290220 7.24164800 5.34151440
19.80992070 7.22563860 6.18136620
19.64593080 5.67481220 4.29688470
21.16113180 8.84425000 4.40637105
20.85254910 8.08669340 2.94014805
15.20450550 6.08623960 2.77497105
16.39068600 4.91398840 2.88011550
--------------------------------------------------------------------------------------------------------
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 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2397
Maximum index for augmentation-charges 4250 (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 : 322
total energy-change (2. order) : 0.1509699E+04 (-0.4351633E+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 = 15401.37986550
-Hartree energ DENC = -20919.49317846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80029230
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00082291
eigenvalues EBANDS = -1041.83707441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.69903421 eV
energy without entropy = 1509.69985712 energy(sigma->0) = 1509.69930851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256695E+04 (-0.1178920E+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 = 15401.37986550
-Hartree energ DENC = -20919.49317846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80029230
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04041977
eigenvalues EBANDS = -2298.57374926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.00360204 eV
energy without entropy = 252.96318227 energy(sigma->0) = 252.99012878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6081980E+03 (-0.6043597E+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 = 15401.37986550
-Hartree energ DENC = -20919.49317846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80029230
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01877160
eigenvalues EBANDS = -2906.75013707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.19443394 eV
energy without entropy = -355.21320554 energy(sigma->0) = -355.20069114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809426E+02 (-0.7776960E+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 = 15401.37986550
-Hartree energ DENC = -20919.49317846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80029230
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03355802
eigenvalues EBANDS = -2984.85918371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28869417 eV
energy without entropy = -433.32225218 energy(sigma->0) = -433.29988017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1839155E+01 (-0.1836131E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2918266 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -20919.49317846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80029230
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400426
eigenvalues EBANDS = -2986.69878453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12784873 eV
energy without entropy = -435.16185300 energy(sigma->0) = -435.13918349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4593006E+02 (-0.1492301E+02)
number of electron 184.0000001 magnetization
augmentation part 6.4061289 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21345.94449257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13651857
PAW double counting = 10127.46365984 -9981.97407835
entropy T*S EENTRO = 0.04305518
eigenvalues EBANDS = -2534.54401896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19778520 eV
energy without entropy = -389.24084038 energy(sigma->0) = -389.21213692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458262E+01 (-0.1249898E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1106198 magnetization
Broyden mixing:
rms(total) = 0.10370E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21485.91283974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34358785
PAW double counting = 15048.17814518 -14903.41970096
entropy T*S EENTRO = 0.04657340
eigenvalues EBANDS = -2398.59686002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.73952319 eV
energy without entropy = -385.78609658 energy(sigma->0) = -385.75504765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430978E+01 (-0.1822403E+00)
number of electron 184.0000001 magnetization
augmentation part 6.2061759 magnetization
Broyden mixing:
rms(total) = 0.41927E+00 rms(broyden)= 0.41923E+00
rms(prec ) = 0.43758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.3204 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21557.24270363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31066390
PAW double counting = 17256.62252970 -17112.08428551
entropy T*S EENTRO = 0.04582775
eigenvalues EBANDS = -2329.58214837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30854506 eV
energy without entropy = -384.35437281 energy(sigma->0) = -384.32382097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5414831E+00 (-0.7594559E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1730884 magnetization
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13794E+00
rms(prec ) = 0.16007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.3062 1.0654 1.0654 0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21642.43692920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67487014
PAW double counting = 18979.16142280 -18834.93918491
entropy T*S EENTRO = 0.05423940
eigenvalues EBANDS = -2247.90305133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76706199 eV
energy without entropy = -383.82130139 energy(sigma->0) = -383.78514179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3301750E-01 (-0.7227653E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1696192 magnetization
Broyden mixing:
rms(total) = 0.89008E-01 rms(broyden)= 0.88693E-01
rms(prec ) = 0.10550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.2617 1.3664 1.0337 1.0337 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21652.68648946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90967959
PAW double counting = 18986.83734006 -18842.58111336
entropy T*S EENTRO = 0.03781360
eigenvalues EBANDS = -2237.87284602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73404449 eV
energy without entropy = -383.77185808 energy(sigma->0) = -383.74664902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2707309E-01 (-0.1131853E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1658316 magnetization
Broyden mixing:
rms(total) = 0.80726E-01 rms(broyden)= 0.80503E-01
rms(prec ) = 0.95430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.2217 1.5694 1.0582 1.0582 0.4442 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21667.44791611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19840708
PAW double counting = 18989.90263116 -18845.59128632
entropy T*S EENTRO = 0.03498573
eigenvalues EBANDS = -2223.42536405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70697139 eV
energy without entropy = -383.74195713 energy(sigma->0) = -383.71863331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1683910E-01 (-0.9652954E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1640428 magnetization
Broyden mixing:
rms(total) = 0.56585E-01 rms(broyden)= 0.56355E-01
rms(prec ) = 0.70620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.2413 2.2413 1.1048 1.1048 0.8770 0.5900 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21675.69633832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35358051
PAW double counting = 18987.86314917 -18843.52538491
entropy T*S EENTRO = 0.03702483
eigenvalues EBANDS = -2215.34373468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69013230 eV
energy without entropy = -383.72715713 energy(sigma->0) = -383.70247391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2468518E-01 (-0.2398394E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1627516 magnetization
Broyden mixing:
rms(total) = 0.34483E-01 rms(broyden)= 0.34468E-01
rms(prec ) = 0.46309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
2.5253 2.5253 1.1009 1.1009 1.0110 1.0110 0.4871 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21697.00910670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73031975
PAW double counting = 18976.33913989 -18831.94343100
entropy T*S EENTRO = 0.04080894
eigenvalues EBANDS = -2194.44474910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66544712 eV
energy without entropy = -383.70625606 energy(sigma->0) = -383.67905010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4250969E-02 (-0.2699228E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1604842 magnetization
Broyden mixing:
rms(total) = 0.23896E-01 rms(broyden)= 0.23815E-01
rms(prec ) = 0.31600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.6575 2.6575 1.1185 1.1185 0.9381 0.9018 0.9018 0.4802 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21711.05866969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94190800
PAW double counting = 18964.45688472 -18820.03768604
entropy T*S EENTRO = 0.04108384
eigenvalues EBANDS = -2180.62628809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66119615 eV
energy without entropy = -383.70228000 energy(sigma->0) = -383.67489077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3764846E-02 (-0.5083124E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1604960 magnetization
Broyden mixing:
rms(total) = 0.16516E-01 rms(broyden)= 0.16507E-01
rms(prec ) = 0.23703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.9273 2.5871 1.2262 1.2262 1.0998 1.0998 1.1027 0.9255 0.4766 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21717.71254742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01169303
PAW double counting = 18954.12306062 -18809.69094446
entropy T*S EENTRO = 0.04199645
eigenvalues EBANDS = -2174.05979032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66496100 eV
energy without entropy = -383.70695745 energy(sigma->0) = -383.67895982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1066632E-01 (-0.3715724E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1596296 magnetization
Broyden mixing:
rms(total) = 0.16093E-01 rms(broyden)= 0.16061E-01
rms(prec ) = 0.20530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
3.6181 2.4565 1.2742 1.2742 1.1830 1.1830 1.1489 0.8838 0.8838 0.4717
0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21727.35405415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10205717
PAW double counting = 18943.21008076 -18798.77247218
entropy T*S EENTRO = 0.04259579
eigenvalues EBANDS = -2164.52540582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67562732 eV
energy without entropy = -383.71822312 energy(sigma->0) = -383.68982592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7758401E-02 (-0.3575601E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1593472 magnetization
Broyden mixing:
rms(total) = 0.12820E-01 rms(broyden)= 0.12777E-01
rms(prec ) = 0.15661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
3.9877 2.5111 1.6468 1.3975 1.0836 1.0836 1.0502 1.0502 0.7863 0.7863
0.4687 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21734.12319668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15910757
PAW double counting = 18935.93892399 -18791.49655040
entropy T*S EENTRO = 0.04382540
eigenvalues EBANDS = -2157.82706670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68338572 eV
energy without entropy = -383.72721112 energy(sigma->0) = -383.69799419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8674638E-02 (-0.2138659E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1585423 magnetization
Broyden mixing:
rms(total) = 0.19531E-01 rms(broyden)= 0.19464E-01
rms(prec ) = 0.22458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
4.5356 2.5190 1.8390 1.4105 1.4105 1.3316 1.0452 1.0452 0.9276 0.9276
0.3515 0.4992 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21738.55144004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17461529
PAW double counting = 18927.97272210 -18783.52979630
entropy T*S EENTRO = 0.04418228
eigenvalues EBANDS = -2153.42391479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69206036 eV
energy without entropy = -383.73624265 energy(sigma->0) = -383.70678779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7627841E-02 (-0.2170902E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1584801 magnetization
Broyden mixing:
rms(total) = 0.14289E-01 rms(broyden)= 0.14285E-01
rms(prec ) = 0.15980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
5.2335 2.6288 2.4199 1.2439 1.2439 1.0817 1.0817 1.1143 1.1143 1.0316
0.8689 0.3514 0.4619 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21741.76198841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18534692
PAW double counting = 18928.40724288 -18783.96371465
entropy T*S EENTRO = 0.04469537
eigenvalues EBANDS = -2150.23284142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69968820 eV
energy without entropy = -383.74438358 energy(sigma->0) = -383.71458666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4529474E-02 (-0.8714602E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1583504 magnetization
Broyden mixing:
rms(total) = 0.34234E-02 rms(broyden)= 0.33164E-02
rms(prec ) = 0.42242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
5.9967 2.7937 2.4426 1.2543 1.2543 1.3519 1.1324 1.1324 1.0743 1.0743
0.7620 0.7620 0.3514 0.4619 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21743.56435769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19101281
PAW double counting = 18930.29448048 -18785.85156530
entropy T*S EENTRO = 0.04568800
eigenvalues EBANDS = -2148.44104708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70421768 eV
energy without entropy = -383.74990568 energy(sigma->0) = -383.71944701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3907180E-02 (-0.2950142E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1586565 magnetization
Broyden mixing:
rms(total) = 0.26183E-02 rms(broyden)= 0.26103E-02
rms(prec ) = 0.33190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
6.6539 3.0771 2.3945 1.4747 1.2056 1.2056 1.1464 1.1464 1.0157 1.0157
0.8545 0.8545 0.8597 0.3514 0.4617 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21744.44464733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18649811
PAW double counting = 18932.10999306 -18787.66570445
entropy T*S EENTRO = 0.04638941
eigenvalues EBANDS = -2147.56222475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70812486 eV
energy without entropy = -383.75451426 energy(sigma->0) = -383.72358799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2537496E-02 (-0.1321758E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1586734 magnetization
Broyden mixing:
rms(total) = 0.34408E-02 rms(broyden)= 0.34340E-02
rms(prec ) = 0.41306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
6.7739 3.2017 2.3595 1.6211 1.2570 1.2570 1.0939 1.0939 1.1347 1.1347
0.9740 0.9740 0.8061 0.3514 0.4621 0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21744.94298918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18310363
PAW double counting = 18933.12235824 -18788.67789885
entropy T*S EENTRO = 0.04724573
eigenvalues EBANDS = -2147.06405301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71066235 eV
energy without entropy = -383.75790809 energy(sigma->0) = -383.72641093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2027340E-02 (-0.1549735E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1585050 magnetization
Broyden mixing:
rms(total) = 0.23990E-02 rms(broyden)= 0.23920E-02
rms(prec ) = 0.30252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
6.8005 3.1588 2.3627 1.6429 1.2871 1.2871 1.1214 1.1214 1.1382 1.1382
0.9606 0.9606 0.7621 0.7621 0.3514 0.4620 0.6029 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.13215821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17914615
PAW double counting = 18934.37269653 -18789.92819423
entropy T*S EENTRO = 0.04839445
eigenvalues EBANDS = -2146.87414548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71268969 eV
energy without entropy = -383.76108415 energy(sigma->0) = -383.72882118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1775560E-03 (-0.5415461E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1584390 magnetization
Broyden mixing:
rms(total) = 0.23969E-02 rms(broyden)= 0.23962E-02
rms(prec ) = 0.29608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
6.8163 3.1733 2.3454 1.7645 0.7788 1.2628 1.2628 1.1076 1.1076 1.1355
1.1355 0.9541 0.9541 0.8053 0.3514 0.4621 0.6830 0.6122 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.12417274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17978553
PAW double counting = 18934.30063521 -18789.85611431
entropy T*S EENTRO = 0.04805641
eigenvalues EBANDS = -2146.88227333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71251214 eV
energy without entropy = -383.76056854 energy(sigma->0) = -383.72853094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2169294E-03 (-0.5033172E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1584456 magnetization
Broyden mixing:
rms(total) = 0.22195E-02 rms(broyden)= 0.22195E-02
rms(prec ) = 0.27982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
7.1550 2.3385 3.2673 2.3210 1.9677 1.2081 1.2081 0.9421 0.9421 1.2737
1.2737 1.0431 1.0431 0.9843 0.9843 0.7707 0.7707 0.3514 0.4620 0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.13083122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17890042
PAW double counting = 18934.38846611 -18789.94365780
entropy T*S EENTRO = 0.04797873
eigenvalues EBANDS = -2146.87515640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71272907 eV
energy without entropy = -383.76070779 energy(sigma->0) = -383.72872198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9663190E-03 (-0.3713391E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1588710 magnetization
Broyden mixing:
rms(total) = 0.32857E-02 rms(broyden)= 0.32805E-02
rms(prec ) = 0.35566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
7.3623 2.7771 3.5171 2.2042 1.9175 1.9175 1.2135 1.2135 0.8811 0.8811
1.1537 1.1537 1.1004 0.9293 0.9293 0.3514 0.7389 0.7389 0.4620 0.6125
0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.18786942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17494202
PAW double counting = 18934.27838280 -18789.83175486
entropy T*S EENTRO = 0.04630359
eigenvalues EBANDS = -2146.81527062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71369539 eV
energy without entropy = -383.75999897 energy(sigma->0) = -383.72912992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9636887E-03 (-0.2213419E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1587591 magnetization
Broyden mixing:
rms(total) = 0.46930E-02 rms(broyden)= 0.46913E-02
rms(prec ) = 0.48906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
7.3876 3.1779 3.7070 2.2515 2.2515 1.7897 1.1785 1.1785 1.1786 1.1473
1.1473 0.9723 0.9723 0.7605 0.7605 0.7891 0.7891 0.3514 0.6891 0.4620
0.6156 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.26573672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17366509
PAW double counting = 18934.42513953 -18789.97872696
entropy T*S EENTRO = 0.04564086
eigenvalues EBANDS = -2146.73621196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71465907 eV
energy without entropy = -383.76029993 energy(sigma->0) = -383.72987269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4132314E-03 (-0.5647364E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1585372 magnetization
Broyden mixing:
rms(total) = 0.49856E-02 rms(broyden)= 0.49850E-02
rms(prec ) = 0.51506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
7.4752 3.6351 3.6877 2.2934 2.2934 1.7972 1.1343 1.1343 0.8483 0.8483
1.0296 1.0296 1.1387 1.0952 1.0952 0.8230 0.8230 0.7188 0.7188 0.3514
0.4620 0.5820 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.27745873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17317838
PAW double counting = 18934.28264526 -18789.83635884
entropy T*S EENTRO = 0.04501061
eigenvalues EBANDS = -2146.72366007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71507231 eV
energy without entropy = -383.76008292 energy(sigma->0) = -383.73007584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5207007E-04 (-0.4135783E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1585105 magnetization
Broyden mixing:
rms(total) = 0.53234E-02 rms(broyden)= 0.53228E-02
rms(prec ) = 0.55228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
7.4753 3.6214 3.6891 2.2940 2.2940 1.7965 1.1353 1.1353 0.8463 0.8463
1.0296 1.0296 1.1405 1.0947 1.0947 0.8245 0.8245 0.7205 0.7205 0.3514
0.4620 0.5831 0.5208 0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.26901491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17307839
PAW double counting = 18933.96452409 -18789.51811545
entropy T*S EENTRO = 0.04440980
eigenvalues EBANDS = -2146.73157739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71512438 eV
energy without entropy = -383.75953418 energy(sigma->0) = -383.72992764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4426005E-05 (-0.1613130E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1585105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.37986550
-Hartree energ DENC = -21745.27458245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17303338
PAW double counting = 18934.03826469 -18789.59184425
entropy T*S EENTRO = 0.04452954
eigenvalues EBANDS = -2146.72610080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71512880 eV
energy without entropy = -383.75965834 energy(sigma->0) = -383.72997198
--------------------------------------------------------------------------------------------------------
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 -57.2825 2 -57.2910 3 -57.4161 4 -57.9435 5 -57.8530
6 -58.2658 7 -92.9361 8 -92.9951 9 -93.1623 10 -92.9723
11 -92.9447 12 -93.5570 13 -93.8339 14 -93.3801 15 -93.0205
16 -93.1176 17 -79.2297 18 -79.7391 19 -79.9357 20 -79.5678
21 -80.0036 22 -80.1059 23 -80.7780 24 -80.5195 25 -72.1220
26 -72.3308 27 -72.4859 28 -72.1536 29 -72.6290 30 -72.3766
31 -41.3805 32 -41.2938 33 -43.3286 34 -41.1054 35 -41.0670
36 -41.1302 37 -41.2467 38 -41.2232 39 -41.2211 40 -44.2668
41 -43.8037 42 -39.9222 43 -39.8349 44 -39.9862 45 -39.9719
46 -39.8982 47 -39.9565 48 -43.0359 49 -43.0617 50 -43.1686
51 -43.1863 52 -42.0416 53 -41.9629 54 -43.8868 55 -41.6489
56 -41.6104 57 -41.6876 58 -42.0815 59 -42.0537 60 -42.0292
61 -45.0926 62 -44.9423 63 -40.1413 64 -40.1052 65 -40.0975
66 -40.0692 67 -40.0605 68 -40.0510 69 -43.3564 70 -43.3074
71 -43.1346 72 -43.1527
E-fermi : -5.3428 XC(G=0): -1.0799 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3048 2.00000
2 -24.7794 2.00000
3 -24.5188 2.00000
4 -24.4376 2.00000
5 -24.0111 2.00000
6 -23.9968 2.00000
7 -23.8350 2.00000
8 -23.4655 2.00000
9 -20.7907 2.00000
10 -20.6602 2.00000
11 -20.5428 2.00000
12 -20.4806 2.00000
13 -19.7924 2.00000
14 -19.6922 2.00000
15 -17.5532 2.00000
16 -17.0811 2.00000
17 -16.8405 2.00000
18 -16.6769 2.00000
19 -16.3584 2.00000
20 -16.0367 2.00000
21 -14.1003 2.00000
22 -13.7067 2.00000
23 -13.5453 2.00000
24 -12.9928 2.00000
25 -12.9071 2.00000
26 -12.8504 2.00000
27 -12.7903 2.00000
28 -12.5632 2.00000
29 -12.2524 2.00000
30 -12.0069 2.00000
31 -11.8075 2.00000
32 -11.7567 2.00000
33 -11.6094 2.00000
34 -11.5510 2.00000
35 -11.5028 2.00000
36 -11.4536 2.00000
37 -10.8725 2.00000
38 -10.5043 2.00000
39 -10.4936 2.00000
40 -10.3158 2.00000
41 -10.1103 2.00000
42 -9.9865 2.00000
43 -9.8468 2.00000
44 -9.7983 2.00000
45 -9.7410 2.00000
46 -9.7143 2.00000
47 -9.6527 2.00000
48 -9.6112 2.00000
49 -9.4574 2.00000
50 -9.4394 2.00000
51 -9.3876 2.00000
52 -9.2677 2.00000
53 -9.1734 2.00000
54 -9.0934 2.00000
55 -9.0525 2.00000
56 -8.9671 2.00000
57 -8.8465 2.00000
58 -8.7863 2.00000
59 -8.7602 2.00000
60 -8.5817 2.00000
61 -8.5545 2.00000
62 -8.4748 2.00000
63 -8.3539 2.00000
64 -8.2644 2.00000
65 -8.2471 2.00000
66 -8.1647 2.00000
67 -8.0901 2.00000
68 -7.9016 2.00000
69 -7.8258 2.00000
70 -7.6899 2.00000
71 -7.5778 2.00000
72 -7.5168 2.00000
73 -7.4868 2.00000
74 -7.4168 2.00000
75 -7.4161 2.00000
76 -7.2596 2.00000
77 -7.1442 2.00000
78 -7.1361 2.00000
79 -6.9931 2.00000
80 -6.9761 2.00000
81 -6.7988 2.00000
82 -6.6231 2.00000
83 -6.5295 2.00000
84 -6.3902 2.00000
85 -6.2999 2.00000
86 -6.2368 2.00000
87 -6.2069 2.00000
88 -5.7767 2.00890
89 -5.7478 2.01474
90 -5.5460 2.05337
91 -5.5221 2.02153
92 -5.4777 1.90146
93 -1.0324 -0.00000
94 -0.5779 -0.00000
95 -0.4486 -0.00000
96 -0.3625 -0.00000
97 -0.3241 -0.00000
98 -0.2013 -0.00000
99 -0.1149 -0.00000
100 0.0911 0.00000
101 0.1337 0.00000
102 0.1694 0.00000
103 0.2271 0.00000
104 0.2681 0.00000
105 0.3274 0.00000
106 0.3590 0.00000
107 0.4075 0.00000
108 0.4531 0.00000
109 0.4927 0.00000
110 0.5140 0.00000
111 0.5469 0.00000
112 0.5835 0.00000
113 0.6001 0.00000
114 0.6094 0.00000
115 0.6740 0.00000
116 0.7037 0.00000
117 0.7119 0.00000
118 0.7448 0.00000
119 0.7942 0.00000
120 0.8554 0.00000
121 0.8627 0.00000
122 0.8807 0.00000
123 0.9248 0.00000
124 0.9504 0.00000
125 0.9763 0.00000
126 0.9901 0.00000
127 0.9980 0.00000
128 1.0373 0.00000
129 1.0642 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
10.161 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.966 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405
-0.002 -0.003 8.416 0.004 -0.002 -18.603 -0.008 0.004
0.009 0.013 0.004 8.407 0.003 -0.008 -18.586 -0.007
0.005 0.006 -0.002 0.003 8.405 0.004 -0.007 -18.581
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.059 -0.175 -0.107 0.008 -0.027 -0.017
-3.072 1.326 -0.043 0.140 0.081 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.175 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.107 0.081 0.000 -0.006 1.596 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4854.17472 5104.25130 5442.94143 2071.94124 918.77169 -2143.84002
Hartree 6621.77998 7175.38668 7948.32078 1797.55312 748.53115 -1963.93914
E(xc) -723.05429 -723.74900 -724.92786 0.69323 0.41276 -0.19402
Local -13409.94843-14256.55454-15427.68442 -3842.49254 -1640.34142 4112.54903
n-local -64.84600 -63.22435 -66.86298 0.67447 0.50354 0.55597
augment 8.16704 9.83855 13.59907 -1.46023 -1.07796 -0.18287
Kinetic 2689.41945 2729.95405 2790.08948 -27.04506 -26.60104 -4.84556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5447903 -11.3345652 -11.7617649 -0.1357635 0.1987083 0.1034020
in kB -2.0552002 -2.0177759 -2.0938259 -0.0241686 0.0353740 0.0184076
external PRESSURE = -2.0556007 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
-----------------------------------------------------------------------------------------------
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-.746E+02 -.492E+02 -.251E+02 0.775E+02 0.550E+02 0.284E+02 -.290E+01 -.576E+01 -.326E+01 0.400E-02 0.130E-01 0.752E-02
-.469E+02 0.520E+01 0.873E+02 0.475E+02 -.483E+01 -.943E+02 -.684E+00 -.369E+00 0.715E+01 -.146E-02 0.823E-03 -.166E-01
0.580E+02 -.442E+01 0.624E+02 -.629E+02 0.775E+01 -.668E+02 0.482E+01 -.327E+01 0.431E+01 0.148E-01 -.102E-01 0.133E-01
-.324E+02 0.787E+02 0.511E+02 0.362E+02 -.839E+02 -.548E+02 -.368E+01 0.513E+01 0.356E+01 -.122E-01 0.160E-01 0.115E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.619E+02 0.616E+01 0.185E-12 0.270E-12 -.433E-12 0.104E+03 0.621E+02 -.607E+01 -.295E-01 -.113E+00 -.717E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74424 10.93290 6.21019 -0.022857 0.006630 0.006587
10.61190 8.69631 8.39166 -0.031306 0.015120 -0.001555
13.53055 9.54551 5.92540 -0.015394 0.001651 0.014184
18.98110 12.91958 5.23450 -0.011948 0.012777 0.001648
18.01953 11.03097 7.51903 -0.020198 0.008675 0.004588
19.35672 15.03012 7.53980 -0.005451 0.003649 0.002919
10.04168 10.40114 7.87128 0.096718 0.032937 0.021577
12.59288 11.14959 6.14504 0.040061 0.013960 -0.003253
6.88138 10.45404 8.38511 0.031681 0.098963 -0.033387
5.61786 8.72935 10.50851 0.038575 -0.027304 0.033868
6.30844 7.54133 7.77105 0.023849 -0.044617 0.017108
17.68724 11.67102 5.79624 0.001251 -0.076918 -0.047869
18.81164 14.68957 5.78238 -0.007652 -0.009115 -0.002435
17.51987 9.17471 3.69437 0.005982 -0.101919 -0.031162
16.58781 6.48473 4.69297 -0.021206 -0.030550 -0.083685
19.53259 7.10383 4.71874 -0.013916 -0.006020 -0.000828
10.43916 11.53729 9.01108 -0.063253 -0.044279 -0.021416
8.39472 10.36905 7.76526 -0.074559 0.001983 0.001183
12.98352 11.84584 7.62932 -0.057149 -0.032098 -0.011763
12.98896 12.17770 4.89962 -0.068087 -0.013168 0.038115
16.17831 12.37883 5.71111 -0.009315 0.019561 -0.007463
17.71158 10.37765 4.78826 0.007213 0.116067 0.095401
17.16680 14.98623 5.60891 -0.002307 -0.013470 0.005904
19.64547 15.67597 4.73419 -0.006526 0.001069 -0.003352
6.29249 8.89511 8.89716 -0.016581 -0.043487 0.000921
6.12660 7.96472 6.11555 0.023977 0.012543 -0.035336
4.10611 9.50989 10.81118 -0.002594 0.017584 0.001216
17.89592 7.61024 4.33839 -0.019061 0.032670 -0.002484
20.76369 8.02684 3.95251 0.039931 0.040332 -0.083516
15.86792 5.62097 3.38581 0.036336 0.073898 0.207498
10.44323 10.21783 5.42597 0.006684 -0.001644 -0.001770
10.27500 11.90000 5.95533 0.011281 -0.013255 -0.001616
11.33477 11.90368 8.86780 0.047234 0.013137 -0.007637
10.35051 7.92477 7.65165 -0.001767 -0.002697 -0.002431
10.14000 8.41976 9.34693 -0.001630 -0.004392 -0.000032
11.70154 8.67167 8.54131 0.004193 0.002159 0.001902
14.61314 9.73538 5.87934 0.020455 -0.004814 0.004883
13.24324 9.05908 4.98115 0.002785 -0.012911 -0.008358
13.34595 8.83431 6.74302 -0.002108 -0.004930 0.007418
13.90292 12.14298 7.72276 0.054058 0.017089 0.009200
13.94613 12.23900 4.72935 0.079124 0.011573 0.000085
6.83157 11.34055 9.58853 -0.000782 -0.009119 -0.010853
6.01584 11.01921 7.30938 0.005859 -0.010861 0.011033
5.41793 7.26640 10.72346 0.004628 0.023174 -0.009191
6.56540 9.31214 11.50006 -0.006831 -0.003214 -0.016605
7.60774 6.80897 7.85865 -0.019537 0.014245 -0.000962
5.18126 6.64741 8.17062 0.002358 0.014335 -0.001527
6.93670 8.25720 5.57407 -0.013292 -0.008121 0.011479
5.28703 8.43204 5.78261 -0.009824 0.007102 -0.005111
4.08247 10.50177 11.03677 0.003455 0.004149 -0.000234
3.26517 9.23402 10.30917 -0.009973 -0.002439 -0.002246
19.98292 12.55250 5.51539 0.002397 -0.006701 0.002431
18.95814 12.93561 4.12976 -0.006395 -0.000502 -0.001037
16.24282 13.36055 5.63904 -0.016401 -0.026414 -0.001622
18.98258 10.49951 7.56037 0.000568 -0.000655 0.004675
17.23594 10.32045 7.82389 -0.002967 0.006288 0.000019
18.04608 11.84199 8.26252 -0.006369 0.002236 0.000213
19.19883 16.08586 7.81231 0.000318 -0.005794 0.000532
20.42443 14.80215 7.68019 0.001050 -0.003126 0.001864
18.78684 14.41905 8.25585 0.000093 -0.000863 -0.000420
16.85392 15.90318 5.56565 -0.003549 0.008820 0.000136
20.18225 16.39017 5.11000 0.000234 0.000571 -0.001171
16.09006 9.13300 3.26364 -0.002487 0.000255 -0.002072
18.39598 9.49346 2.53096 -0.003273 0.005135 -0.004429
17.18505 5.46881 5.60976 0.002963 -0.004932 0.004782
15.48290 7.24165 5.34151 0.002685 -0.005867 0.002625
19.80992 7.22564 6.18137 0.003070 0.001984 0.008481
19.64593 5.67481 4.29688 0.006628 0.008187 0.004005
21.16113 8.84425 4.40637 -0.009649 -0.023763 -0.012955
20.85255 8.08669 2.94015 -0.011566 -0.004919 0.087070
15.20451 6.08624 2.77497 -0.079585 0.049113 -0.077634
16.39069 4.91399 2.88012 0.069653 -0.094741 -0.076135
-----------------------------------------------------------------------------------
total drift: 0.012975 0.088061 0.015477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7151288016 eV
energy without entropy= -383.7596583406 energy(sigma->0) = -383.72997198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.960 0.316 1.949
9 0.673 0.966 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.239 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.246 2.942 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.962 2.240 0.014 3.215
27 0.964 2.232 0.014 3.210
28 0.974 2.196 0.006 3.176
29 0.959 2.245 0.013 3.217
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.150 0.006 0.000 0.156
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 0.162 0.002 0.000 0.164
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 0.153 0.006 0.000 0.159
42 0.152 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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 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 0.160
54 0.146 0.006 0.000 0.152
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 317.607
User time (sec): 313.196
System time (sec): 4.411
Elapsed time (sec): 317.804
Maximum memory used (kb): 2883420.
Average memory used (kb): N/A
Minor page faults: 234918
Major page faults: 0
Voluntary context switches: 4382