./iterations/neb0_image05_iter25_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 03:24:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.566- 5 1.10
56 0.531 0.543 0.462- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.01
70 0.630 0.356 0.663- 29 1.01
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212987640 0.527280180 0.322548760
0.264914730 0.397070220 0.273778940
0.134736360 0.456000840 0.223845210
0.647621050 0.638788790 0.490014690
0.551808300 0.581217530 0.493620150
0.597315950 0.775687920 0.489959660
0.266905930 0.490256560 0.280788660
0.166293490 0.535709930 0.241568440
0.358304500 0.539522730 0.356845310
0.446997610 0.474704320 0.356540150
0.372639970 0.422295380 0.481423640
0.608304370 0.575036550 0.442826260
0.644920940 0.725345900 0.445158780
0.638077370 0.422068090 0.438526540
0.573191760 0.320608390 0.368114160
0.567935620 0.366522490 0.562920590
0.279475930 0.523203990 0.182868050
0.306790340 0.510610670 0.351725000
0.190735710 0.561652170 0.147300130
0.130928490 0.596767590 0.268638270
0.605060430 0.583176100 0.333123410
0.627580370 0.499978220 0.466467340
0.640550180 0.714439880 0.334709080
0.692532420 0.766661090 0.460816800
0.392877480 0.476407330 0.398524230
0.343538620 0.460151360 0.566783140
0.467635440 0.555331390 0.360662450
0.592771930 0.369962200 0.456821210
0.603448180 0.385422370 0.649977770
0.608071410 0.257959510 0.330678320
0.201361740 0.498665770 0.381007810
0.220838720 0.578121540 0.346679540
0.254006840 0.543479340 0.152161680
0.259757810 0.374041730 0.339594690
0.296637170 0.378023090 0.247029460
0.238140850 0.380018220 0.229061220
0.108226750 0.462267660 0.173801390
0.119190130 0.438315200 0.286047740
0.157123260 0.416174760 0.200228970
0.172209910 0.584729500 0.104092750
0.102534570 0.584415470 0.294686170
0.374714810 0.559465050 0.267019940
0.357226350 0.598345360 0.417954390
0.471556710 0.423074760 0.409863550
0.449527230 0.456897500 0.259957920
0.341240740 0.373176310 0.441001440
0.412210840 0.388114620 0.520470080
0.311948330 0.476667220 0.555691260
0.359566580 0.490631100 0.610685430
0.492061640 0.569140690 0.317204510
0.473073360 0.577127560 0.421026330
0.643169010 0.640086360 0.563041500
0.681636830 0.620021980 0.477615690
0.617665450 0.625230280 0.310797750
0.551530000 0.571544660 0.565692980
0.530913900 0.543029790 0.461652150
0.536650640 0.630645140 0.481133290
0.596542600 0.826102110 0.460536810
0.599356220 0.781221450 0.562903330
0.565235540 0.751554660 0.474777800
0.648607540 0.751803110 0.296734370
0.692858110 0.801631510 0.505470980
0.649588950 0.417103340 0.341853480
0.677272890 0.401811800 0.493434000
0.531426610 0.288769570 0.401099940
0.565012750 0.363555050 0.288731070
0.530803210 0.415992950 0.569709280
0.550874970 0.297118490 0.574940700
0.609765090 0.433847580 0.665068670
0.630206010 0.356317930 0.663262220
0.632775650 0.269079210 0.286519210
0.617679030 0.220103850 0.371991510
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)
0.21298764 0.52728018 0.32254876
0.26491473 0.39707022 0.27377894
0.13473636 0.45600084 0.22384521
0.64762105 0.63878879 0.49001469
0.55180830 0.58121753 0.49362015
0.59731595 0.77568792 0.48995966
0.26690593 0.49025656 0.28078866
0.16629349 0.53570993 0.24156844
0.35830450 0.53952273 0.35684531
0.44699761 0.47470432 0.35654015
0.37263997 0.42229538 0.48142364
0.60830437 0.57503655 0.44282626
0.64492094 0.72534590 0.44515878
0.63807737 0.42206809 0.43852654
0.57319176 0.32060839 0.36811416
0.56793562 0.36652249 0.56292059
0.27947593 0.52320399 0.18286805
0.30679034 0.51061067 0.35172500
0.19073571 0.56165217 0.14730013
0.13092849 0.59676759 0.26863827
0.60506043 0.58317610 0.33312341
0.62758037 0.49997822 0.46646734
0.64055018 0.71443988 0.33470908
0.69253242 0.76666109 0.46081680
0.39287748 0.47640733 0.39852423
0.34353862 0.46015136 0.56678314
0.46763544 0.55533139 0.36066245
0.59277193 0.36996220 0.45682121
0.60344818 0.38542237 0.64997777
0.60807141 0.25795951 0.33067832
0.20136174 0.49866577 0.38100781
0.22083872 0.57812154 0.34667954
0.25400684 0.54347934 0.15216168
0.25975781 0.37404173 0.33959469
0.29663717 0.37802309 0.24702946
0.23814085 0.38001822 0.22906122
0.10822675 0.46226766 0.17380139
0.11919013 0.43831520 0.28604774
0.15712326 0.41617476 0.20022897
0.17220991 0.58472950 0.10409275
0.10253457 0.58441547 0.29468617
0.37471481 0.55946505 0.26701994
0.35722635 0.59834536 0.41795439
0.47155671 0.42307476 0.40986355
0.44952723 0.45689750 0.25995792
0.34124074 0.37317631 0.44100144
0.41221084 0.38811462 0.52047008
0.31194833 0.47666722 0.55569126
0.35956658 0.49063110 0.61068543
0.49206164 0.56914069 0.31720451
0.47307336 0.57712756 0.42102633
0.64316901 0.64008636 0.56304150
0.68163683 0.62002198 0.47761569
0.61766545 0.62523028 0.31079775
0.55153000 0.57154466 0.56569298
0.53091390 0.54302979 0.46165215
0.53665064 0.63064514 0.48113329
0.59654260 0.82610211 0.46053681
0.59935622 0.78122145 0.56290333
0.56523554 0.75155466 0.47477780
0.64860754 0.75180311 0.29673437
0.69285811 0.80163151 0.50547098
0.64958895 0.41710334 0.34185348
0.67727289 0.40181180 0.49343400
0.53142661 0.28876957 0.40109994
0.56501275 0.36355505 0.28873107
0.53080321 0.41599295 0.56970928
0.55087497 0.29711849 0.57494070
0.60976509 0.43384758 0.66506867
0.63020601 0.35631793 0.66326222
0.63277565 0.26907921 0.28651921
0.61767903 0.22010385 0.37199151
position of ions in cartesian coordinates (Angst):
6.38962920 10.54560360 4.83823140
7.94744190 7.94140440 4.10668410
4.04209080 9.12001680 3.35767815
19.42863150 12.77577580 7.35022035
16.55424900 11.62435060 7.40430225
17.91947850 15.51375840 7.34939490
8.00717790 9.80513120 4.21182990
4.98880470 10.71419860 3.62352660
10.74913500 10.79045460 5.35267965
13.40992830 9.49408640 5.34810225
11.17919910 8.44590760 7.22135460
18.24913110 11.50073100 6.64239390
19.34762820 14.50691800 6.67738170
19.14232110 8.44136180 6.57789810
17.19575280 6.41216780 5.52171240
17.03806860 7.33044980 8.44380885
8.38427790 10.46407980 2.74302075
9.20371020 10.21221340 5.27587500
5.72207130 11.23304340 2.20950195
3.92785470 11.93535180 4.02957405
18.15181290 11.66352200 4.99685115
18.82741110 9.99956440 6.99701010
19.21650540 14.28879760 5.02063620
20.77597260 15.33322180 6.91225200
11.78632440 9.52814660 5.97786345
10.30615860 9.20302720 8.50174710
14.02906320 11.10662780 5.40993675
17.78315790 7.39924400 6.85231815
18.10344540 7.70844740 9.74966655
18.24214230 5.15919020 4.96017480
6.04085220 9.97331540 5.71511715
6.62516160 11.56243080 5.20019310
7.62020520 10.86958680 2.28242520
7.79273430 7.48083460 5.09392035
8.89911510 7.56046180 3.70544190
7.14422550 7.60036440 3.43591830
3.24680250 9.24535320 2.60702085
3.57570390 8.76630400 4.29071610
4.71369780 8.32349520 3.00343455
5.16629730 11.69459000 1.56139125
3.07603710 11.68830940 4.42029255
11.24144430 11.18930100 4.00529910
10.71679050 11.96690720 6.26931585
14.14670130 8.46149520 6.14795325
13.48581690 9.13795000 3.89936880
10.23722220 7.46352620 6.61502160
12.36632520 7.76229240 7.80705120
9.35844990 9.53334440 8.33536890
10.78699740 9.81262200 9.16028145
14.76184920 11.38281380 4.75806765
14.19220080 11.54255120 6.31539495
19.29507030 12.80172720 8.44562250
20.44910490 12.40043960 7.16423535
18.52996350 12.50460560 4.66196625
16.54590000 11.43089320 8.48539470
15.92741700 10.86059580 6.92478225
16.09951920 12.61290280 7.21699935
17.89627800 16.52204220 6.90805215
17.98068660 15.62442900 8.44354995
16.95706620 15.03109320 7.12166700
19.45822620 15.03606220 4.45101555
20.78574330 16.03263020 7.58206470
19.48766850 8.34206680 5.12780220
20.31818670 8.03623600 7.40151000
15.94279830 5.77539140 6.01649910
16.95038250 7.27110100 4.33096605
15.92409630 8.31985900 8.54563920
16.52624910 5.94236980 8.62411050
18.29295270 8.67695160 9.97603005
18.90618030 7.12635860 9.94893330
18.98326950 5.38158420 4.29778815
18.53037090 4.40207700 5.57987265
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450265E+04 (-0.4421141E+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 = 14622.90369536
-Hartree energ DENC = -20139.90419473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07095421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01342879
eigenvalues EBANDS = -1102.66879588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.26503994 eV
energy without entropy = 1450.25161114 energy(sigma->0) = 1450.26056367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217864E+04 (-0.1142756E+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 = 14622.90369536
-Hartree energ DENC = -20139.90419473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07095421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06095155
eigenvalues EBANDS = -2320.57989141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.40146716 eV
energy without entropy = 232.34051561 energy(sigma->0) = 232.38114998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5934933E+03 (-0.5902781E+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 = 14622.90369536
-Hartree energ DENC = -20139.90419473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07095421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02224163
eigenvalues EBANDS = -2914.03450177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.09185312 eV
energy without entropy = -361.11409475 energy(sigma->0) = -361.09926700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7208063E+02 (-0.7183554E+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 = 14622.90369536
-Hartree energ DENC = -20139.90419473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07095421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924721
eigenvalues EBANDS = -2986.13213389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17247965 eV
energy without entropy = -433.21172686 energy(sigma->0) = -433.18556206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647997E+01 (-0.1645185E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2826788 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20139.90419473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07095421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958209
eigenvalues EBANDS = -2987.78046626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82047715 eV
energy without entropy = -434.86005924 energy(sigma->0) = -434.83367118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585104E+02 (-0.1471311E+02)
number of electron 184.0000092 magnetization
augmentation part 6.3920074 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20568.08561483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33431171
PAW double counting = 10128.01645935 -9982.52244123
entropy T*S EENTRO = 0.04986744
eigenvalues EBANDS = -2533.90741735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96943395 eV
energy without entropy = -389.01930139 energy(sigma->0) = -388.98605643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449641E+01 (-0.1342078E+01)
number of electron 184.0000092 magnetization
augmentation part 6.0997051 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20711.23071281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53251076
PAW double counting = 15035.81972944 -14891.05302375
entropy T*S EENTRO = 0.03723928
eigenvalues EBANDS = -2394.77093724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51979336 eV
energy without entropy = -385.55703264 energy(sigma->0) = -385.53220645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1447625E+01 (-0.2538044E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1962180 magnetization
Broyden mixing:
rms(total) = 0.43815E+00 rms(broyden)= 0.43806E+00
rms(prec ) = 0.45738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.2429 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20784.63602385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49167150
PAW double counting = 17249.93487666 -17105.37860675
entropy T*S EENTRO = 0.04130888
eigenvalues EBANDS = -2323.67079543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07216803 eV
energy without entropy = -384.11347691 energy(sigma->0) = -384.08593766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5462196E+00 (-0.1297718E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1696987 magnetization
Broyden mixing:
rms(total) = 0.13795E+00 rms(broyden)= 0.13779E+00
rms(prec ) = 0.15753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.2768 1.1269 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20865.62243849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56645322
PAW double counting = 18910.11911081 -18765.86631713
entropy T*S EENTRO = 0.03753727
eigenvalues EBANDS = -2245.90569502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52594838 eV
energy without entropy = -383.56348565 energy(sigma->0) = -383.53846081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7645135E-01 (-0.3144970E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1612082 magnetization
Broyden mixing:
rms(total) = 0.11866E+00 rms(broyden)= 0.11838E+00
rms(prec ) = 0.13596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.3188 1.0607 1.0607 0.7306 0.7306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20884.59116058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08224518
PAW double counting = 18999.12696245 -18854.84920724
entropy T*S EENTRO = 0.05376161
eigenvalues EBANDS = -2227.41749940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44949703 eV
energy without entropy = -383.50325864 energy(sigma->0) = -383.46741757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2261706E-01 (-0.2490479E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1554763 magnetization
Broyden mixing:
rms(total) = 0.94458E-01 rms(broyden)= 0.94197E-01
rms(prec ) = 0.11245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.2623 1.3202 1.0540 1.0540 0.8823 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20893.17727693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30287885
PAW double counting = 19040.15714692 -18895.86365171
entropy T*S EENTRO = 0.04990131
eigenvalues EBANDS = -2219.04127936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42687998 eV
energy without entropy = -383.47678128 energy(sigma->0) = -383.44351374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8549231E-02 (-0.5391037E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1587068 magnetization
Broyden mixing:
rms(total) = 0.11569E+00 rms(broyden)= 0.11539E+00
rms(prec ) = 0.12988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.1494 1.7030 1.0580 1.0580 0.6591 0.6591 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20907.29696123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50853747
PAW double counting = 19024.54047107 -18880.19171843
entropy T*S EENTRO = 0.05315804
eigenvalues EBANDS = -2205.17721861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41833074 eV
energy without entropy = -383.47148878 energy(sigma->0) = -383.43605009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3182905E-01 (-0.2927573E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1557948 magnetization
Broyden mixing:
rms(total) = 0.58601E-01 rms(broyden)= 0.58349E-01
rms(prec ) = 0.71694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.1764 2.1764 1.0940 1.0940 0.6024 0.6024 0.6370 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20915.05500915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64303914
PAW double counting = 19009.33635396 -18864.96704874
entropy T*S EENTRO = 0.05306710
eigenvalues EBANDS = -2197.54230496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38650170 eV
energy without entropy = -383.43956880 energy(sigma->0) = -383.40419073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1165031E-01 (-0.2943985E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1532170 magnetization
Broyden mixing:
rms(total) = 0.31018E-01 rms(broyden)= 0.30948E-01
rms(prec ) = 0.42415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
2.6184 2.6184 1.0980 1.0980 0.9128 0.6927 0.6927 0.4737 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20930.46050690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89376514
PAW double counting = 18995.31184287 -18850.90527743
entropy T*S EENTRO = 0.04935772
eigenvalues EBANDS = -2182.40943374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37485138 eV
energy without entropy = -383.42420911 energy(sigma->0) = -383.39130396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2794849E-02 (-0.1810301E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1495691 magnetization
Broyden mixing:
rms(total) = 0.25470E-01 rms(broyden)= 0.25381E-01
rms(prec ) = 0.32450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.6977 2.6977 1.1295 1.1295 1.0093 0.7379 0.7379 0.4501 0.4501 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20948.18590440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16385126
PAW double counting = 18979.99069907 -18835.55322206
entropy T*S EENTRO = 0.04974579
eigenvalues EBANDS = -2164.98262716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37205654 eV
energy without entropy = -383.42180233 energy(sigma->0) = -383.38863847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2843034E-02 (-0.4547116E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1502537 magnetization
Broyden mixing:
rms(total) = 0.25594E-01 rms(broyden)= 0.25537E-01
rms(prec ) = 0.31442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
3.2007 2.5254 1.1188 1.1188 1.0189 0.8645 0.8645 0.5720 0.5720 0.3975
0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20952.56375123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20749419
PAW double counting = 18972.53102183 -18828.08740060
entropy T*S EENTRO = 0.04986069
eigenvalues EBANDS = -2160.65752540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37489957 eV
energy without entropy = -383.42476026 energy(sigma->0) = -383.39151980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5791713E-02 (-0.2548097E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1493912 magnetization
Broyden mixing:
rms(total) = 0.12769E-01 rms(broyden)= 0.12747E-01
rms(prec ) = 0.17974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
3.5583 2.5076 1.3632 1.3632 1.0593 0.9575 0.9575 0.6250 0.6250 0.6439
0.4188 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20960.16005015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27816404
PAW double counting = 18958.61931600 -18814.16728408
entropy T*S EENTRO = 0.04942235
eigenvalues EBANDS = -2153.14566039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38069128 eV
energy without entropy = -383.43011363 energy(sigma->0) = -383.39716540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1223608E-01 (-0.3701119E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1485696 magnetization
Broyden mixing:
rms(total) = 0.11254E-01 rms(broyden)= 0.11235E-01
rms(prec ) = 0.14099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
3.9253 2.4886 1.6036 1.4302 1.0016 1.0016 0.7900 0.7900 0.6056 0.6056
0.5712 0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20968.61986037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33482867
PAW double counting = 18945.96687010 -18801.51317847
entropy T*S EENTRO = 0.05048435
eigenvalues EBANDS = -2144.75747260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39292736 eV
energy without entropy = -383.44341171 energy(sigma->0) = -383.40975548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5090983E-02 (-0.1273169E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1486571 magnetization
Broyden mixing:
rms(total) = 0.84504E-02 rms(broyden)= 0.84302E-02
rms(prec ) = 0.10568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
4.4985 2.3770 2.3770 1.0392 1.0392 1.0643 1.0643 1.0527 0.6877 0.6877
0.5658 0.5658 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20972.00726509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35329423
PAW double counting = 18941.23591843 -18796.78109764
entropy T*S EENTRO = 0.04981089
eigenvalues EBANDS = -2141.39408012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39801835 eV
energy without entropy = -383.44782924 energy(sigma->0) = -383.41462198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8639289E-02 (-0.1223841E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1480544 magnetization
Broyden mixing:
rms(total) = 0.94021E-02 rms(broyden)= 0.93913E-02
rms(prec ) = 0.10756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
5.6292 2.6430 2.3496 1.2740 1.1950 1.1950 0.9565 0.9565 0.8135 0.8135
0.6607 0.5799 0.5799 0.4202 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20976.02435448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36782819
PAW double counting = 18941.86326786 -18797.40932801
entropy T*S EENTRO = 0.04980738
eigenvalues EBANDS = -2137.39927953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40665763 eV
energy without entropy = -383.45646502 energy(sigma->0) = -383.42326009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6511977E-02 (-0.5034304E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1483066 magnetization
Broyden mixing:
rms(total) = 0.43293E-02 rms(broyden)= 0.43109E-02
rms(prec ) = 0.51294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
5.9269 2.7731 2.3744 1.7702 1.1759 1.1759 1.0038 1.0038 0.8382 0.8382
0.6820 0.6820 0.5671 0.5671 0.4191 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20978.53298932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36967052
PAW double counting = 18942.04614101 -18797.58955464
entropy T*S EENTRO = 0.05014228
eigenvalues EBANDS = -2134.90198042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41316961 eV
energy without entropy = -383.46331189 energy(sigma->0) = -383.42988370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4643437E-02 (-0.3521271E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1483627 magnetization
Broyden mixing:
rms(total) = 0.31720E-02 rms(broyden)= 0.31556E-02
rms(prec ) = 0.37234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
6.4761 2.8587 2.4376 1.4674 1.4674 1.2321 1.0583 1.0583 0.9291 0.9291
0.6968 0.6968 0.7065 0.5718 0.5718 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20979.24096293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36507903
PAW double counting = 18946.44743522 -18801.99054106
entropy T*S EENTRO = 0.05005334
eigenvalues EBANDS = -2134.19427760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41781305 eV
energy without entropy = -383.46786639 energy(sigma->0) = -383.43449750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1896241E-02 (-0.6547266E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1482512 magnetization
Broyden mixing:
rms(total) = 0.21195E-02 rms(broyden)= 0.21120E-02
rms(prec ) = 0.25782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
6.9974 3.2309 2.3826 1.5578 1.5578 1.3216 1.0331 1.0331 0.9758 0.9758
0.8892 0.8892 0.6728 0.6728 0.5795 0.5795 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20979.61678177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36373214
PAW double counting = 18947.91898031 -18803.46200095
entropy T*S EENTRO = 0.04994198
eigenvalues EBANDS = -2133.81898196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41970929 eV
energy without entropy = -383.46965127 energy(sigma->0) = -383.43635662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2574705E-02 (-0.1057194E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1482372 magnetization
Broyden mixing:
rms(total) = 0.12966E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.16257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
7.5611 3.8476 2.3676 2.3676 1.2185 1.2185 1.2183 1.2183 1.0768 0.9845
0.9845 0.8390 0.8390 0.6742 0.6742 0.5796 0.5796 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20979.94743898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35856411
PAW double counting = 18949.50792803 -18805.05092841
entropy T*S EENTRO = 0.04999949
eigenvalues EBANDS = -2133.48580919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42228400 eV
energy without entropy = -383.47228349 energy(sigma->0) = -383.43895049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2120362E-02 (-0.1280003E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1481954 magnetization
Broyden mixing:
rms(total) = 0.14386E-02 rms(broyden)= 0.14375E-02
rms(prec ) = 0.16084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
7.7995 4.1590 2.4964 2.4964 1.2818 1.2818 1.3013 1.3013 1.0523 1.0523
1.0290 0.8577 0.8577 0.8351 0.6764 0.6764 0.5796 0.5796 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.12340957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35470713
PAW double counting = 18951.35804968 -18806.90088061
entropy T*S EENTRO = 0.04995631
eigenvalues EBANDS = -2133.30822825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42440436 eV
energy without entropy = -383.47436067 energy(sigma->0) = -383.44105646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5876368E-03 (-0.2404865E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1481430 magnetization
Broyden mixing:
rms(total) = 0.10835E-02 rms(broyden)= 0.10817E-02
rms(prec ) = 0.12152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
8.1004 4.5182 2.6132 2.6132 1.6549 1.6549 1.2640 1.0904 1.0904 1.0856
1.0856 0.8789 0.8789 0.8102 0.8102 0.6841 0.6841 0.5796 0.5796 0.4192
0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.15929874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35348838
PAW double counting = 18950.70903170 -18806.25180996
entropy T*S EENTRO = 0.04990200
eigenvalues EBANDS = -2133.27170632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42499199 eV
energy without entropy = -383.47489400 energy(sigma->0) = -383.44162599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4077137E-03 (-0.1584323E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1481231 magnetization
Broyden mixing:
rms(total) = 0.48929E-03 rms(broyden)= 0.48481E-03
rms(prec ) = 0.55236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
8.3492 5.1271 2.7188 2.6231 1.7076 1.7076 1.2155 1.0985 1.0985 1.0044
1.0044 0.9251 0.9251 0.9249 0.9249 0.7904 0.6838 0.6838 0.5795 0.5795
0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.20234869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35347553
PAW double counting = 18949.79853424 -18805.34143224
entropy T*S EENTRO = 0.04992728
eigenvalues EBANDS = -2133.22895679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42539971 eV
energy without entropy = -383.47532699 energy(sigma->0) = -383.44204213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1320252E-03 (-0.6487920E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1481229 magnetization
Broyden mixing:
rms(total) = 0.45401E-03 rms(broyden)= 0.45327E-03
rms(prec ) = 0.50310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
8.3911 5.2477 2.6916 2.6916 1.7493 1.7493 1.1367 1.1367 1.2106 1.0308
1.0308 0.9089 0.9089 0.8824 0.8824 0.8509 0.8509 0.6793 0.6793 0.5796
0.5796 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.21504393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35327697
PAW double counting = 18949.72576663 -18805.26873768
entropy T*S EENTRO = 0.04994322
eigenvalues EBANDS = -2133.21613791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42553173 eV
energy without entropy = -383.47547495 energy(sigma->0) = -383.44217947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5086628E-04 (-0.2080053E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1481278 magnetization
Broyden mixing:
rms(total) = 0.32631E-03 rms(broyden)= 0.32612E-03
rms(prec ) = 0.36779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
8.4711 5.4853 2.7026 2.7026 2.1053 2.1053 1.1509 1.1509 1.1536 1.1536
1.0410 1.0410 1.1664 0.8910 0.8910 0.8635 0.8493 0.8493 0.4192 0.4192
0.5796 0.5796 0.6824 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.21803720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35309946
PAW double counting = 18949.71952512 -18805.26251312
entropy T*S EENTRO = 0.04995705
eigenvalues EBANDS = -2133.21301487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42558260 eV
energy without entropy = -383.47553965 energy(sigma->0) = -383.44223495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8793982E-04 (-0.2509487E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1481331 magnetization
Broyden mixing:
rms(total) = 0.16249E-03 rms(broyden)= 0.16192E-03
rms(prec ) = 0.18782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
8.5875 5.9682 3.3205 2.4602 2.4602 1.5749 1.5749 1.2260 1.2260 1.3198
1.0391 1.0391 1.0295 1.0295 0.9071 0.9071 0.8653 0.8653 0.4192 0.4192
0.5796 0.5796 0.6821 0.6821 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.22990279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35302040
PAW double counting = 18949.75673241 -18805.29975818
entropy T*S EENTRO = 0.04995932
eigenvalues EBANDS = -2133.20112266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42567054 eV
energy without entropy = -383.47562986 energy(sigma->0) = -383.44232365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4536468E-04 (-0.1674723E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1481303 magnetization
Broyden mixing:
rms(total) = 0.10577E-03 rms(broyden)= 0.10565E-03
rms(prec ) = 0.12032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
8.6423 6.1360 3.5591 2.5082 2.5082 1.7985 1.7985 1.2751 1.2751 1.1946
1.0971 1.0971 1.0308 1.0308 0.9197 0.9197 0.9378 0.9378 0.4192 0.4192
0.5796 0.5796 0.6821 0.6821 0.8170 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.24359211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35321820
PAW double counting = 18949.59840480 -18805.14147463
entropy T*S EENTRO = 0.04995478
eigenvalues EBANDS = -2133.18762790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42571590 eV
energy without entropy = -383.47567069 energy(sigma->0) = -383.44236750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1574156E-04 (-0.8609229E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1481377 magnetization
Broyden mixing:
rms(total) = 0.69430E-04 rms(broyden)= 0.69286E-04
rms(prec ) = 0.79568E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
8.7119 6.4399 4.0833 2.5549 2.5549 2.1770 1.3831 1.3831 1.3977 1.2259
1.2259 1.1033 1.1033 0.9589 0.9589 0.9356 0.9356 0.4192 0.4192 0.5796
0.5796 0.9576 0.9576 0.6820 0.6820 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.24789750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35324372
PAW double counting = 18949.58668834 -18805.12972375
entropy T*S EENTRO = 0.04994947
eigenvalues EBANDS = -2133.18339289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42573165 eV
energy without entropy = -383.47568112 energy(sigma->0) = -383.44238147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1272255E-04 (-0.5487470E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1481400 magnetization
Broyden mixing:
rms(total) = 0.15042E-03 rms(broyden)= 0.15015E-03
rms(prec ) = 0.16310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
8.7585 6.5702 4.1554 2.5366 2.5366 1.5378 1.5378 1.7649 1.7649 1.1872
1.1872 1.2182 1.1532 1.1532 0.9902 0.9902 0.8943 0.8943 0.4192 0.4192
0.5796 0.5796 0.6823 0.6823 0.8375 0.8375 0.8050 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.25343848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35326388
PAW double counting = 18949.66735183 -18805.21037170
entropy T*S EENTRO = 0.04995461
eigenvalues EBANDS = -2133.17790547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42574437 eV
energy without entropy = -383.47569898 energy(sigma->0) = -383.44239591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3281573E-05 (-0.2552824E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1481400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14622.90369536
-Hartree energ DENC = -20980.25350323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35325677
PAW double counting = 18949.65081648 -18805.19384052
entropy T*S EENTRO = 0.04995260
eigenvalues EBANDS = -2133.17783069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42574765 eV
energy without entropy = -383.47570025 energy(sigma->0) = -383.44239851
--------------------------------------------------------------------------------------------------------
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 -57.5709 2 -57.4108 3 -57.9575 4 -57.6545 5 -57.5553
6 -58.0385 7 -93.0504 8 -93.5092 9 -93.0386 10 -92.7758
11 -92.7608 12 -93.1770 13 -93.5916 14 -93.1302 15 -92.8177
16 -92.7960 17 -79.3561 18 -79.6993 19 -80.4205 20 -80.2329
21 -79.5493 22 -79.8133 23 -80.5153 24 -80.3078 25 -71.9681
26 -72.2150 27 -72.2202 28 -71.9319 29 -72.1491 30 -72.3193
31 -41.6889 32 -41.5943 33 -43.4053 34 -41.2075 35 -41.1633
36 -41.2682 37 -41.7556 38 -41.7908 39 -41.7247 40 -44.7400
41 -44.6763 42 -39.7357 43 -39.7255 44 -39.7112 45 -39.7423
46 -39.7130 47 -39.7922 48 -42.9119 49 -42.9246 50 -42.8754
51 -42.9452 52 -41.7874 53 -41.7063 54 -43.5712 55 -41.4171
56 -41.3769 57 -41.4916 58 -41.8338 59 -41.8608 60 -41.8082
61 -44.8367 62 -44.7570 63 -39.9282 64 -39.8280 65 -39.8449
66 -39.8327 67 -39.7356 68 -39.8125 69 -42.9491 70 -42.9673
71 -43.0170 72 -43.0223
E-fermi : -5.1782 XC(G=0): -1.0280 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0786 2.00000
2 -24.9944 2.00000
3 -24.5322 2.00000
4 -24.4373 2.00000
5 -24.1781 2.00000
6 -24.0522 2.00000
7 -23.6660 2.00000
8 -23.5197 2.00000
9 -20.5254 2.00000
10 -20.5090 2.00000
11 -20.3334 2.00000
12 -20.3231 2.00000
13 -19.5478 2.00000
14 -19.5327 2.00000
15 -17.3219 2.00000
16 -17.2170 2.00000
17 -16.8406 2.00000
18 -16.6883 2.00000
19 -16.4320 2.00000
20 -16.2632 2.00000
21 -13.7255 2.00000
22 -13.5830 2.00000
23 -13.3814 2.00000
24 -13.2180 2.00000
25 -12.8028 2.00000
26 -12.7595 2.00000
27 -12.5774 2.00000
28 -12.5003 2.00000
29 -12.2765 2.00000
30 -12.1192 2.00000
31 -11.7156 2.00000
32 -11.6073 2.00000
33 -11.4251 2.00000
34 -11.3495 2.00000
35 -11.3367 2.00000
36 -11.2807 2.00000
37 -10.5659 2.00000
38 -10.5128 2.00000
39 -10.2664 2.00000
40 -10.1660 2.00000
41 -10.0343 2.00000
42 -9.9140 2.00000
43 -9.8715 2.00000
44 -9.7747 2.00000
45 -9.6610 2.00000
46 -9.6536 2.00000
47 -9.5470 2.00000
48 -9.5233 2.00000
49 -9.4380 2.00000
50 -9.3890 2.00000
51 -9.3063 2.00000
52 -9.2119 2.00000
53 -9.1533 2.00000
54 -9.0876 2.00000
55 -9.0701 2.00000
56 -8.9234 2.00000
57 -8.8252 2.00000
58 -8.6985 2.00000
59 -8.6339 2.00000
60 -8.6300 2.00000
61 -8.4825 2.00000
62 -8.4392 2.00000
63 -8.2186 2.00000
64 -8.1743 2.00000
65 -8.1236 2.00000
66 -8.0587 2.00000
67 -7.9196 2.00000
68 -7.9116 2.00000
69 -7.8724 2.00000
70 -7.7777 2.00000
71 -7.5416 2.00000
72 -7.4603 2.00000
73 -7.4491 2.00000
74 -7.3413 2.00000
75 -7.2068 2.00000
76 -7.1211 2.00000
77 -7.0609 2.00000
78 -7.0237 2.00000
79 -6.8861 2.00000
80 -6.8411 2.00000
81 -6.7921 2.00000
82 -6.7159 2.00000
83 -6.7146 2.00000
84 -6.5498 2.00000
85 -6.1083 2.00000
86 -6.0513 2.00000
87 -5.9324 2.00000
88 -5.8792 2.00001
89 -5.3896 2.06016
90 -5.3769 2.04882
91 -5.3425 1.99059
92 -5.3129 1.90041
93 -0.8353 -0.00000
94 -0.7560 -0.00000
95 -0.3764 -0.00000
96 -0.3029 -0.00000
97 -0.1938 -0.00000
98 -0.1088 -0.00000
99 -0.0409 -0.00000
100 -0.0015 -0.00000
101 0.1554 0.00000
102 0.2549 0.00000
103 0.2839 0.00000
104 0.3455 0.00000
105 0.3889 0.00000
106 0.4084 0.00000
107 0.5219 0.00000
108 0.5431 0.00000
109 0.5675 0.00000
110 0.6218 0.00000
111 0.6543 0.00000
112 0.6745 0.00000
113 0.6825 0.00000
114 0.7094 0.00000
115 0.7551 0.00000
116 0.7876 0.00000
117 0.8086 0.00000
118 0.8236 0.00000
119 0.8451 0.00000
120 0.8632 0.00000
121 0.9131 0.00000
122 0.9216 0.00000
123 0.9451 0.00000
124 1.0573 0.00000
125 1.0758 0.00000
126 1.0856 0.00000
127 1.0950 0.00000
128 1.1216 0.00000
129 1.1685 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4957.43728 4141.53059 5523.92306 662.94879 -459.44584 1325.87227
Hartree 6928.26829 6275.14088 7776.84040 565.15663 -388.23545 1278.27190
E(xc) -723.91395 -724.25404 -724.03911 0.26183 -0.29634 -0.04263
Local -13876.40577-12405.86954-15268.87645 -1220.97044 826.25667 -2606.57042
n-local -65.39136 -62.76417 -64.54823 -0.18199 -0.27022 -1.69401
augment 10.92381 10.18994 10.06346 -0.35003 1.44911 -0.02197
Kinetic 2746.70383 2742.59578 2722.83341 -6.40790 20.66455 4.75957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6151383 -10.6678206 -11.0407123 0.4568851 0.1224848 0.5747159
in kB -1.7116841 -1.8990823 -1.9654643 0.0813346 0.0218047 0.1023108
external PRESSURE = -1.8587435 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 0.813E-05 -.215E-05 -.361E-05
0.584E+02 0.183E+03 0.278E+02 -.581E+02 -.180E+03 -.276E+02 -.305E+00 -.304E+01 -.269E+00 0.831E-04 0.143E-05 -.402E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.248E+00 0.135E-05 0.351E-04 0.755E-05
-.133E+03 -.312E+02 -.105E+03 0.131E+03 0.314E+02 0.102E+03 0.263E+01 -.252E+00 0.258E+01 -.124E-03 0.280E-05 -.326E-04
0.663E+02 -.646E+02 -.100E+03 -.634E+02 0.641E+02 0.991E+02 -.288E+01 0.563E+00 0.111E+01 -.292E-03 -.518E-05 -.204E-03
0.521E+02 -.151E+03 -.633E+02 -.499E+02 0.150E+03 0.620E+02 -.220E+01 0.166E+01 0.123E+01 -.479E-04 -.131E-03 0.393E-04
0.852E+02 0.549E+02 -.816E+00 -.874E+02 -.567E+02 -.726E+00 0.213E+01 0.179E+01 0.152E+01 0.135E-03 0.239E-04 0.518E-05
0.117E+03 0.232E+02 -.215E+02 -.118E+03 -.260E+02 0.232E+02 0.146E+00 0.285E+01 -.165E+01 0.374E-04 -.411E-04 0.165E-04
-.202E+02 -.160E+03 0.262E+02 0.218E+02 0.162E+03 -.274E+02 -.165E+01 -.244E+01 0.127E+01 0.449E-03 0.952E-04 -.169E-03
-.436E+02 0.984E+02 0.773E+02 0.451E+02 -.990E+02 -.782E+02 -.155E+01 0.647E+00 0.838E+00 0.406E-03 0.889E-03 -.157E-04
0.192E+02 0.163E+03 -.776E+02 -.194E+02 -.166E+03 0.789E+02 0.207E+00 0.214E+01 -.129E+01 0.532E-03 -.157E-03 -.718E-03
-.416E+02 -.515E+02 -.463E+02 0.398E+02 0.544E+02 0.471E+02 0.179E+01 -.291E+01 -.774E+00 -.982E-04 -.149E-03 0.100E-04
-.428E+02 -.905E+02 -.557E+02 0.408E+02 0.901E+02 0.584E+02 0.200E+01 0.416E+00 -.265E+01 -.156E-03 -.132E-03 0.526E-05
-.212E+03 0.103E+03 0.510E+02 0.214E+03 -.105E+03 -.524E+02 -.196E+01 0.226E+01 0.149E+01 0.107E-03 0.502E-03 0.225E-04
0.507E+02 0.103E+03 0.889E+02 -.525E+02 -.103E+03 -.906E+02 0.183E+01 0.499E+00 0.176E+01 -.415E-03 0.277E-03 -.616E-04
0.718E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.151E+01 0.282E+00 -.169E+01 -.131E-03 0.101E-03 0.148E-03
-.839E+02 -.644E+02 0.262E+03 0.120E+03 0.616E+02 -.272E+03 -.359E+02 0.286E+01 0.104E+02 0.189E-03 -.136E-04 0.181E-04
0.783E+02 -.561E+02 -.104E+03 -.852E+02 0.533E+02 0.122E+03 0.686E+01 0.283E+01 -.177E+02 0.266E-03 0.586E-04 -.212E-03
0.659E+02 -.111E+03 0.243E+03 -.321E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.167E+01 0.464E-04 -.871E-04 -.159E-04
0.235E+03 -.228E+03 -.521E+02 -.219E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.853E+01 -.922E-05 -.115E-03 0.116E-03
-.359E+02 0.192E+02 0.294E+03 0.200E+02 -.478E+02 -.313E+03 0.158E+02 0.286E+02 0.183E+02 -.287E-03 0.762E-04 -.129E-03
-.212E+03 0.465E+02 -.829E+02 0.217E+03 -.450E+02 0.975E+02 -.509E+01 -.151E+01 -.147E+02 -.110E-03 0.269E-03 0.396E-04
-.870E+02 -.120E+03 0.251E+03 0.762E+02 0.875E+02 -.257E+03 0.108E+02 0.328E+02 0.556E+01 -.132E-03 -.175E-03 -.971E-04
-.311E+03 -.173E+03 -.274E+02 0.337E+03 0.159E+03 0.402E+01 -.264E+02 0.140E+02 0.234E+02 -.181E-03 -.104E-03 0.718E-04
-.111E+01 0.512E+02 -.785E+01 0.910E+00 -.528E+02 0.841E+01 0.196E+00 0.157E+01 -.595E+00 0.757E-03 0.356E-03 -.452E-03
0.992E+02 0.415E+02 -.204E+03 -.981E+02 -.567E+02 0.207E+03 -.110E+01 0.153E+02 -.320E+01 0.201E-03 0.330E-03 -.309E-03
0.224E+02 -.124E+03 0.763E+02 -.371E+02 0.125E+03 -.821E+02 0.147E+02 -.112E+01 0.576E+01 -.550E-03 0.275E-03 -.324E-03
-.438E+02 0.131E+03 0.279E+00 0.427E+02 -.132E+03 0.501E-01 0.101E+01 0.676E+00 -.421E+00 -.167E-03 0.274E-03 0.786E-04
-.704E+02 0.800E+02 -.211E+03 0.570E+02 -.853E+02 0.217E+03 0.130E+02 0.522E+01 -.566E+01 0.159E-04 0.127E-03 0.241E-04
-.743E+02 0.185E+03 0.101E+03 0.605E+02 -.186E+03 -.107E+03 0.139E+02 0.128E+01 0.604E+01 0.761E-04 0.115E-03 0.735E-04
0.442E+02 0.278E+02 -.719E+02 -.459E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.932E-05 0.958E-05 0.377E-05
0.940E+01 -.738E+02 -.427E+02 -.827E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.326E-05 -.455E-05 0.645E-05
0.456E+02 -.466E+02 0.775E+02 -.518E+02 0.500E+02 -.814E+02 0.614E+01 -.338E+01 0.395E+01 0.223E-04 -.430E-05 -.268E-05
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.166E-04 -.744E-05 -.159E-04
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.281E-04 -.352E-05 -.305E-05
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.187E-04 -.675E-05 -.639E-05
0.720E+02 0.143E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.558E+00 0.367E+01 -.443E-05 0.421E-05 -.664E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.741E-05 0.676E-05 0.188E-04
0.316E+01 0.677E+02 0.277E+02 0.927E-01 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.589E-05 -.317E-07 -.608E-05
0.645E+02 -.601E+02 0.932E+02 -.691E+02 0.641E+02 -.989E+02 0.458E+01 -.400E+01 0.565E+01 0.108E-04 -.147E-04 -.631E-05
0.113E+03 0.295E+00 -.450E+02 -.121E+03 -.217E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.312E-04 -.203E-04 0.363E-04
-.112E+02 -.345E+02 0.490E+02 0.123E+02 0.353E+02 -.519E+02 -.103E+01 -.869E+00 0.286E+01 0.123E-03 0.463E-05 0.445E-04
0.902E+01 -.628E+02 -.273E+02 -.908E+01 0.653E+02 0.292E+02 0.566E-01 -.245E+01 -.189E+01 0.102E-03 0.842E-05 -.527E-04
-.109E+02 0.408E+02 -.880E+01 0.124E+02 -.429E+02 0.104E+02 -.149E+01 0.209E+01 -.161E+01 -.345E-04 0.131E-03 -.695E-04
-.553E+01 0.233E+02 0.573E+02 0.565E+01 -.241E+02 -.603E+02 -.152E+00 0.733E+00 0.299E+01 0.344E-04 0.123E-03 0.964E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.622E+02 0.479E+00 0.194E+01 0.205E+01 0.126E+01 0.446E-04 -.336E-04 -.970E-04
-.157E+02 0.441E+02 -.322E+02 0.182E+02 -.456E+02 0.334E+02 -.247E+01 0.145E+01 -.123E+01 0.975E-04 0.223E-05 -.967E-04
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.251E+02 0.674E+01 -.225E+01 0.114E+01 -.336E-03 0.153E-03 -.905E-04
-.181E+02 -.433E+02 -.789E+02 0.214E+02 0.475E+02 0.836E+02 -.338E+01 -.421E+01 -.472E+01 0.215E-03 0.268E-03 0.211E-03
-.408E+02 -.369E+02 0.689E+02 0.459E+02 0.389E+02 -.736E+02 -.510E+01 -.200E+01 0.465E+01 -.430E-03 -.136E-03 0.326E-03
0.430E+01 -.545E+02 -.596E+02 -.332E+01 0.576E+02 0.659E+02 -.108E+01 -.315E+01 -.638E+01 -.108E-03 -.226E-03 -.516E-03
-.211E+02 -.107E+02 -.860E+02 0.205E+02 0.108E+02 0.912E+02 0.600E+00 -.809E-01 -.522E+01 -.261E-04 0.507E-05 -.928E-05
-.947E+02 0.160E+02 -.771E+01 0.996E+02 -.178E+02 0.687E+01 -.491E+01 0.183E+01 0.848E+00 -.375E-04 0.585E-06 -.662E-05
-.377E+02 -.626E+02 0.755E+02 0.407E+02 0.694E+02 -.785E+02 -.304E+01 -.681E+01 0.294E+01 -.326E-04 -.997E-06 -.209E-04
0.129E+02 -.527E+01 -.830E+02 -.129E+02 0.432E+01 0.884E+02 0.988E-01 0.987E+00 -.531E+01 -.409E-04 0.195E-04 -.387E-04
0.360E+02 0.254E+02 0.260E+01 -.391E+02 -.293E+02 -.492E+01 0.310E+01 0.382E+01 0.238E+01 -.130E-03 0.363E-04 -.101E-03
0.390E+02 -.671E+02 -.106E+02 -.412E+02 0.717E+02 0.979E+01 0.219E+01 -.472E+01 0.880E+00 -.620E-04 -.497E-04 -.444E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.124E-04 -.557E-04 0.193E-04
0.378E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.226E+00 -.559E+00 -.532E+01 -.132E-04 -.258E-04 0.113E-04
0.616E+02 -.156E+02 -.386E+00 -.663E+02 0.133E+02 -.719E+00 0.474E+01 0.232E+01 0.110E+01 -.787E-05 -.324E-04 0.439E-05
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.170E-04 -.309E-04 -.283E-04
-.376E+02 -.904E+02 -.712E+02 0.380E+02 0.965E+02 0.769E+02 -.332E+00 -.606E+01 -.570E+01 -.224E-04 0.146E-04 0.572E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.546E+02 -.726E+00 0.154E+00 0.299E+01 0.198E-04 0.590E-04 -.299E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.834E+00 -.171E+01 0.303E-04 0.267E-04 0.868E-05
0.365E+02 0.451E+02 0.234E+00 -.392E+02 -.464E+02 0.759E+00 0.263E+01 0.134E+01 -.989E+00 -.962E-04 0.328E-04 0.822E-05
0.599E+01 0.208E+01 0.532E+02 -.653E+01 -.275E+00 -.557E+02 0.541E+00 -.180E+01 0.249E+01 -.716E-04 0.905E-04 -.275E-04
0.351E+02 -.182E+01 -.293E+02 -.374E+02 0.381E+01 0.295E+02 0.231E+01 -.201E+01 -.211E+00 -.403E-04 0.507E-04 -.261E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.287E+01 -.403E+00 -.234E-04 0.135E-05 0.609E-06
-.289E+02 -.581E+02 -.559E+02 0.302E+02 0.652E+02 0.576E+02 -.129E+01 -.697E+01 -.171E+01 -.750E-05 0.173E-04 -.769E-05
-.766E+02 0.580E+02 -.454E+02 0.826E+02 -.624E+02 0.470E+02 -.575E+01 0.425E+01 -.152E+01 -.436E-05 0.233E-04 -.635E-05
-.708E+02 0.119E+02 0.648E+02 0.759E+02 -.104E+02 -.695E+02 -.514E+01 -.153E+01 0.474E+01 0.148E-03 0.684E-04 -.120E-03
-.356E+02 0.834E+02 -.328E+02 0.375E+02 -.887E+02 0.370E+02 -.194E+01 0.535E+01 -.428E+01 0.547E-04 -.124E-03 0.126E-03
-----------------------------------------------------------------------------------------------
0.379E+02 -.579E+02 -.324E+02 0.369E-12 0.270E-12 0.142E-12 -.379E+02 0.579E+02 0.324E+02 -.179E-04 0.308E-02 -.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38963 10.54560 4.83823 -0.000303 -0.001634 -0.009187
7.94744 7.94140 4.10668 0.006300 -0.004411 0.005155
4.04209 9.12002 3.35768 0.007077 0.002925 -0.000749
19.42863 12.77578 7.35022 0.036943 0.011319 0.014641
16.55425 11.62435 7.40430 -0.012308 0.052814 -0.010518
17.91948 15.51376 7.34939 -0.005097 -0.000038 0.001327
8.00718 9.80513 4.21183 -0.030520 -0.007629 -0.026292
4.98880 10.71420 3.62353 -0.003606 -0.000451 0.003388
10.74914 10.79045 5.35268 -0.021343 -0.011388 0.005059
13.40993 9.49409 5.34810 -0.004073 -0.000898 -0.061111
11.17920 8.44591 7.22135 0.005091 -0.005345 -0.000023
18.24913 11.50073 6.64239 0.010951 -0.028158 0.028289
19.34763 14.50692 6.67738 0.015725 -0.005254 -0.005902
19.14232 8.44136 6.57790 0.022509 0.022546 0.059857
17.19575 6.41217 5.52171 -0.002571 0.064667 0.072159
17.03807 7.33045 8.44381 0.118980 0.077710 0.161331
8.38428 10.46408 2.74302 0.013869 -0.016195 0.003419
9.20371 10.21221 5.27588 0.038309 0.024280 0.024718
5.72207 11.23304 2.20950 -0.011964 0.010600 -0.015277
3.92785 11.93535 4.02957 -0.009868 -0.003647 0.008775
18.15181 11.66352 4.99685 -0.013756 0.020928 0.032430
18.82741 9.99956 6.99701 0.029785 0.017902 -0.009865
19.21651 14.28880 5.02064 0.002416 0.005283 0.006188
20.77597 15.33322 6.91225 0.009941 0.000974 -0.028455
11.78632 9.52815 5.97786 -0.004388 0.008339 -0.030439
10.30616 9.20303 8.50175 0.015470 0.007007 0.012354
14.02906 11.10663 5.40994 -0.059465 -0.014609 -0.011991
17.78316 7.39924 6.85232 -0.033685 -0.052974 -0.091922
18.10345 7.70845 9.74967 -0.350747 -0.076748 -0.208547
18.24214 5.15919 4.96017 0.093059 -0.097988 0.011159
6.04085 9.97332 5.71512 0.000727 0.002401 0.001359
6.62516 11.56243 5.20019 0.000451 -0.001401 -0.003053
7.62021 10.86959 2.28243 -0.009525 0.002298 -0.007169
7.79273 7.48083 5.09392 -0.004305 -0.002732 0.001552
8.89912 7.56046 3.70544 -0.004193 -0.002173 0.000008
7.14423 7.60036 3.43592 -0.002840 -0.000955 -0.001883
3.24680 9.24535 2.60702 -0.002125 -0.000962 -0.002886
3.57570 8.76630 4.29072 -0.000690 0.000370 -0.000891
4.71370 8.32350 3.00343 -0.003877 -0.005281 -0.000778
5.16630 11.69459 1.56139 0.004704 -0.006225 0.012002
3.07604 11.68831 4.42029 0.008605 -0.006862 -0.000686
11.24144 11.18930 4.00530 -0.009592 -0.001236 -0.004483
10.71679 11.96691 6.26932 -0.001636 -0.002794 0.002841
14.14670 8.46150 6.14795 -0.000886 0.036426 -0.025914
13.48582 9.13795 3.89937 -0.036559 -0.054674 0.004117
10.23722 7.46353 6.61502 -0.015480 -0.018390 0.004373
12.36633 7.76229 7.80705 -0.005590 0.000280 0.001656
9.35845 9.53334 8.33537 -0.009933 0.002318 0.000589
10.78700 9.81262 9.16028 -0.013528 -0.009170 -0.011401
14.76185 11.38281 4.75807 -0.010157 -0.010174 -0.041428
14.19220 11.54255 6.31539 -0.092061 0.033190 -0.057576
19.29507 12.80173 8.44562 0.032670 0.009013 -0.006524
20.44910 12.40044 7.16424 0.063929 0.026815 0.009552
18.52996 12.50461 4.66197 -0.021060 -0.013303 0.009702
16.54590 11.43089 8.48539 0.070538 0.036307 0.053241
15.92742 10.86060 6.92478 -0.006714 -0.024703 0.064080
16.09952 12.61290 7.21700 0.036720 -0.086164 0.044978
17.89628 16.52204 6.90805 0.001716 0.004489 -0.000376
17.98069 15.62443 8.44355 0.004337 0.002268 -0.002433
16.95707 15.03109 7.12167 0.003607 -0.000307 -0.000481
19.45823 15.03606 4.45102 0.001378 0.002590 -0.010073
20.78574 16.03263 7.58206 0.006277 0.031559 0.021829
19.48767 8.34207 5.12780 0.002847 -0.005460 -0.021668
20.31819 8.03624 7.40151 0.000715 -0.005410 -0.010278
15.94280 5.77539 6.01650 -0.010492 -0.006065 0.004528
16.95038 7.27110 4.33097 -0.004145 0.014316 -0.019112
15.92410 8.31986 8.54564 0.003730 -0.016370 -0.002229
16.52625 5.94237 8.62411 -0.008680 -0.021393 -0.004549
18.29295 8.67695 9.97603 0.045827 0.162016 0.044700
18.90618 7.12636 9.94893 0.198334 -0.121731 0.051656
18.98327 5.38158 4.29779 -0.039974 -0.009712 0.026440
18.53037 4.40208 5.57987 -0.035801 0.067063 -0.063304
-----------------------------------------------------------------------------------
total drift: -0.021164 -0.001098 0.021178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4257476491 eV
energy without entropy= -383.4757002452 energy(sigma->0) = -383.44239851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.673 1.509 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.265 1.904
10 0.679 0.985 0.238 1.902
11 0.679 0.982 0.235 1.897
12 0.666 0.964 0.338 1.968
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.978 0.235 1.892
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.967 2.232 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.244 0.014 3.219
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 744.819
User time (sec): 653.697
System time (sec): 91.122
Elapsed time (sec): 744.605
Maximum memory used (kb): 1304620.
Average memory used (kb): N/A
Minor page faults: 399610
Major page faults: 0
Voluntary context switches: 14023