./iterations/neb0_image09_iter10_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 00:19:57
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.09 52 1.10 12 1.82 13 1.85
5 0.548 0.587 0.484- 56 1.09 57 1.11 55 1.11 12 1.79
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.278 0.488 0.299- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.469 0.371- 45 1.44 44 1.50 25 1.70 27 1.81
11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.600 0.578 0.426- 22 1.63 21 1.67 5 1.79 4 1.82
13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.562 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 9 1.65 7 1.66
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.99 12 1.67
22 0.616 0.502 0.448- 12 1.63 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.403 0.474 0.417- 10 1.70 11 1.74 9 1.75
26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.469 0.557 0.365- 51 1.00 50 1.04 10 1.81
28 0.582 0.372 0.439- 14 1.73 16 1.76 15 1.76
29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.582 0.312- 20 0.97
42 0.386 0.557 0.285- 9 1.49
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.461 0.454 0.277- 10 1.44
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.371 0.489 0.628- 26 1.02
50 0.500 0.566 0.336- 27 1.04
51 0.474 0.576 0.425- 27 1.00
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.09
54 0.607 0.627 0.293- 21 0.99
55 0.542 0.574 0.555- 5 1.11
56 0.533 0.543 0.455- 5 1.09
57 0.527 0.631 0.465- 5 1.11
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223879310 0.525287010 0.340288980
0.275880510 0.395114890 0.291464000
0.145656970 0.454024230 0.241547870
0.637106750 0.640868060 0.472085000
0.547882200 0.587459410 0.484108380
0.586361020 0.777667650 0.472218690
0.277854080 0.488317800 0.298537030
0.177207780 0.533744250 0.259276620
0.369328830 0.537368350 0.374360380
0.454984200 0.468593300 0.370929790
0.383526440 0.420367660 0.499312520
0.599757300 0.577702220 0.426073470
0.634059540 0.727109610 0.427572770
0.627103940 0.423915940 0.420840190
0.562361120 0.322422500 0.350531330
0.557096400 0.368539130 0.545380110
0.290417830 0.521316920 0.200675050
0.317837200 0.508758400 0.369529970
0.201720380 0.559712810 0.165107770
0.141862510 0.594791020 0.286251440
0.593683520 0.584980810 0.316064690
0.616418150 0.502181260 0.448419440
0.629665550 0.716313510 0.316936070
0.681478210 0.768645230 0.443141960
0.403449040 0.474301280 0.417089070
0.354584080 0.458140740 0.584192210
0.469088940 0.556530740 0.364747760
0.581853070 0.371956060 0.439208920
0.592397100 0.387313160 0.632071160
0.597263410 0.259975930 0.313077850
0.212302070 0.496639280 0.398761590
0.231758440 0.576091120 0.364470770
0.264895510 0.541481330 0.169914350
0.270725120 0.372100310 0.357283290
0.307594160 0.376037440 0.264737160
0.249100140 0.377984690 0.246797770
0.119144150 0.460234240 0.191497860
0.130134650 0.436288870 0.303770540
0.168076720 0.414223950 0.217958800
0.183194950 0.582698470 0.121812150
0.113468200 0.582484400 0.312359480
0.385552040 0.557436300 0.284719900
0.368191650 0.596222830 0.435546260
0.482264210 0.422047940 0.426853790
0.460680580 0.454412540 0.277214020
0.352174110 0.371153830 0.458860640
0.423164480 0.386075150 0.538204150
0.322910050 0.474613410 0.573472930
0.370501150 0.488548440 0.628418390
0.499943760 0.566498820 0.336288210
0.473964050 0.575980000 0.425456200
0.632094270 0.641976880 0.544967280
0.670816590 0.622069280 0.459869240
0.606663450 0.627231640 0.293216440
0.541600450 0.573584020 0.554669850
0.533132460 0.542602800 0.454563950
0.527430320 0.631139380 0.464672310
0.585588380 0.828124680 0.442796220
0.588397700 0.783180120 0.545166510
0.554270960 0.753545040 0.457063170
0.637652760 0.753854940 0.279041990
0.681888480 0.803649420 0.487789660
0.638642690 0.419060990 0.324034550
0.666301180 0.403781960 0.475671360
0.520484900 0.290689680 0.383302640
0.554049470 0.365602450 0.270976370
0.520234070 0.417935140 0.552801010
0.539884640 0.299116760 0.557283470
0.598899260 0.436034060 0.647499080
0.619556250 0.358125490 0.645794110
0.621834970 0.271079890 0.268905380
0.606749020 0.222245110 0.354284740
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)
0.22387931 0.52528701 0.34028898
0.27588051 0.39511489 0.29146400
0.14565697 0.45402423 0.24154787
0.63710675 0.64086806 0.47208500
0.54788220 0.58745941 0.48410838
0.58636102 0.77766765 0.47221869
0.27785408 0.48831780 0.29853703
0.17720778 0.53374425 0.25927662
0.36932883 0.53736835 0.37436038
0.45498420 0.46859330 0.37092979
0.38352644 0.42036766 0.49931252
0.59975730 0.57770222 0.42607347
0.63405954 0.72710961 0.42757277
0.62710394 0.42391594 0.42084019
0.56236112 0.32242250 0.35053133
0.55709640 0.36853913 0.54538011
0.29041783 0.52131692 0.20067505
0.31783720 0.50875840 0.36952997
0.20172038 0.55971281 0.16510777
0.14186251 0.59479102 0.28625144
0.59368352 0.58498081 0.31606469
0.61641815 0.50218126 0.44841944
0.62966555 0.71631351 0.31693607
0.68147821 0.76864523 0.44314196
0.40344904 0.47430128 0.41708907
0.35458408 0.45814074 0.58419221
0.46908894 0.55653074 0.36474776
0.58185307 0.37195606 0.43920892
0.59239710 0.38731316 0.63207116
0.59726341 0.25997593 0.31307785
0.21230207 0.49663928 0.39876159
0.23175844 0.57609112 0.36447077
0.26489551 0.54148133 0.16991435
0.27072512 0.37210031 0.35728329
0.30759416 0.37603744 0.26473716
0.24910014 0.37798469 0.24679777
0.11914415 0.46023424 0.19149786
0.13013465 0.43628887 0.30377054
0.16807672 0.41422395 0.21795880
0.18319495 0.58269847 0.12181215
0.11346820 0.58248440 0.31235948
0.38555204 0.55743630 0.28471990
0.36819165 0.59622283 0.43554626
0.48226421 0.42204794 0.42685379
0.46068058 0.45441254 0.27721402
0.35217411 0.37115383 0.45886064
0.42316448 0.38607515 0.53820415
0.32291005 0.47461341 0.57347293
0.37050115 0.48854844 0.62841839
0.49994376 0.56649882 0.33628821
0.47396405 0.57598000 0.42545620
0.63209427 0.64197688 0.54496728
0.67081659 0.62206928 0.45986924
0.60666345 0.62723164 0.29321644
0.54160045 0.57358402 0.55466985
0.53313246 0.54260280 0.45456395
0.52743032 0.63113938 0.46467231
0.58558838 0.82812468 0.44279622
0.58839770 0.78318012 0.54516651
0.55427096 0.75354504 0.45706317
0.63765276 0.75385494 0.27904199
0.68188848 0.80364942 0.48778966
0.63864269 0.41906099 0.32403455
0.66630118 0.40378196 0.47567136
0.52048490 0.29068968 0.38330264
0.55404947 0.36560245 0.27097637
0.52023407 0.41793514 0.55280101
0.53988464 0.29911676 0.55728347
0.59889926 0.43603406 0.64749908
0.61955625 0.35812549 0.64579411
0.62183497 0.27107989 0.26890538
0.60674902 0.22224511 0.35428474
position of ions in cartesian coordinates (Angst):
6.71637930 10.50574020 5.10433470
8.27641530 7.90229780 4.37196000
4.36970910 9.08048460 3.62321805
19.11320250 12.81736120 7.08127500
16.43646600 11.74918820 7.26162570
17.59083060 15.55335300 7.08328035
8.33562240 9.76635600 4.47805545
5.31623340 10.67488500 3.88914930
11.07986490 10.74736700 5.61540570
13.64952600 9.37186600 5.56394685
11.50579320 8.40735320 7.48968780
17.99271900 11.55404440 6.39110205
19.02178620 14.54219220 6.41359155
18.81311820 8.47831880 6.31260285
16.87083360 6.44845000 5.25796995
16.71289200 7.37078260 8.18070165
8.71253490 10.42633840 3.01012575
9.53511600 10.17516800 5.54294955
6.05161140 11.19425620 2.47661655
4.25587530 11.89582040 4.29377160
17.81050560 11.69961620 4.74097035
18.49254450 10.04362520 6.72629160
18.88996650 14.32627020 4.75404105
20.44434630 15.37290460 6.64712940
12.10347120 9.48602560 6.25633605
10.63752240 9.16281480 8.76288315
14.07266820 11.13061480 5.47121640
17.45559210 7.43912120 6.58813380
17.77191300 7.74626320 9.48106740
17.91790230 5.19951860 4.69616775
6.36906210 9.93278560 5.98142385
6.95275320 11.52182240 5.46706155
7.94686530 10.82962660 2.54871525
8.12175360 7.44200620 5.35924935
9.22782480 7.52074880 3.97105740
7.47300420 7.55969380 3.70196655
3.57432450 9.20468480 2.87246790
3.90403950 8.72577740 4.55655810
5.04230160 8.28447900 3.26938200
5.49584850 11.65396940 1.82718225
3.40404600 11.64968800 4.68539220
11.56656120 11.14872600 4.27079850
11.04574950 11.92445660 6.53319390
14.46792630 8.44095880 6.40280685
13.82041740 9.08825080 4.15821030
10.56522330 7.42307660 6.88290960
12.69493440 7.72150300 8.07306225
9.68730150 9.49226820 8.60209395
11.11503450 9.77096880 9.42627585
14.99831280 11.32997640 5.04432315
14.21892150 11.51960000 6.38184300
18.96282810 12.83953760 8.17450920
20.12449770 12.44138560 6.89803860
18.19990350 12.54463280 4.39824660
16.24801350 11.47168040 8.32004775
15.99397380 10.85205600 6.81845925
15.82290960 12.62278760 6.97008465
17.56765140 16.56249360 6.64194330
17.65193100 15.66360240 8.17749765
16.62812880 15.07090080 6.85594755
19.12958280 15.07709880 4.18562985
20.45665440 16.07298840 7.31684490
19.15928070 8.38121980 4.86051825
19.98903540 8.07563920 7.13507040
15.61454700 5.81379360 5.74953960
16.62148410 7.31204900 4.06464555
15.60702210 8.35870280 8.29201515
16.19653920 5.98233520 8.35925205
17.96697780 8.72068120 9.71248620
18.58668750 7.16250980 9.68691165
18.65504910 5.42159780 4.03358070
18.20247060 4.44490220 5.31427110
--------------------------------------------------------------------------------------------------------
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 563052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. 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 2415
Maximum index for augmentation-charges 1423 (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) : 0.1453761E+04 (-0.4427718E+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 = 15605.85149698
-Hartree energ DENC = -21117.10957514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87759300
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00455019
eigenvalues EBANDS = -1105.71268543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.76133179 eV
energy without entropy = 1453.75678159 energy(sigma->0) = 1453.75981505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221858E+04 (-0.1145887E+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 = 15605.85149698
-Hartree energ DENC = -21117.10957514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87759300
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06587661
eigenvalues EBANDS = -2327.63233509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.90300854 eV
energy without entropy = 231.83713193 energy(sigma->0) = 231.88104967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5914160E+03 (-0.5880710E+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 = 15605.85149698
-Hartree energ DENC = -21117.10957514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87759300
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02690469
eigenvalues EBANDS = -2919.00940309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.51303138 eV
energy without entropy = -359.53993607 energy(sigma->0) = -359.52199961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7270575E+02 (-0.7241038E+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 = 15605.85149698
-Hartree energ DENC = -21117.10957514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87759300
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03366932
eigenvalues EBANDS = -2991.72191667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.21878033 eV
energy without entropy = -432.25244965 energy(sigma->0) = -432.23000344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1654990E+01 (-0.1651941E+01)
number of electron 183.9999924 magnetization
augmentation part 8.2644258 magnetization
Broyden mixing:
rms(total) = 0.42771E+01 rms(broyden)= 0.42747E+01
rms(prec ) = 0.44366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21117.10957514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87759300
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03411853
eigenvalues EBANDS = -2993.37735624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.87377069 eV
energy without entropy = -433.90788922 energy(sigma->0) = -433.88514353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586324E+02 (-0.1474051E+02)
number of electron 183.9999947 magnetization
augmentation part 6.3704680 magnetization
Broyden mixing:
rms(total) = 0.20910E+01 rms(broyden)= 0.20902E+01
rms(prec ) = 0.21291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21545.28670267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.04738232
PAW double counting = 10176.98677308 -10031.49988408
entropy T*S EENTRO = 0.04314568
eigenvalues EBANDS = -2539.39445064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.01053372 eV
energy without entropy = -388.05367940 energy(sigma->0) = -388.02491561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3476242E+01 (-0.1314823E+01)
number of electron 183.9999950 magnetization
augmentation part 6.0886710 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21688.68239694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.18268532
PAW double counting = 15157.89060631 -15013.13194348
entropy T*S EENTRO = 0.02469214
eigenvalues EBANDS = -2399.91113782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.53429190 eV
energy without entropy = -384.55898404 energy(sigma->0) = -384.54252262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1456595E+01 (-0.2010684E+00)
number of electron 183.9999948 magnetization
augmentation part 6.1772881 magnetization
Broyden mixing:
rms(total) = 0.43099E+00 rms(broyden)= 0.43094E+00
rms(prec ) = 0.44999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2585 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21763.96417253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.17913047
PAW double counting = 17442.75157632 -17298.22123073
entropy T*S EENTRO = 0.05021029
eigenvalues EBANDS = -2326.96641306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07769666 eV
energy without entropy = -383.12790695 energy(sigma->0) = -383.09443343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5394931E+00 (-0.8077418E-01)
number of electron 183.9999948 magnetization
augmentation part 6.1538800 magnetization
Broyden mixing:
rms(total) = 0.10037E+00 rms(broyden)= 0.10026E+00
rms(prec ) = 0.12083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.3234 1.0481 1.0481 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21846.87749968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20351657
PAW double counting = 19125.27613025 -18981.04184561
entropy T*S EENTRO = 0.03487065
eigenvalues EBANDS = -2247.22657831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53820356 eV
energy without entropy = -382.57307421 energy(sigma->0) = -382.54982711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6746555E-01 (-0.1115194E-01)
number of electron 183.9999948 magnetization
augmentation part 6.1431671 magnetization
Broyden mixing:
rms(total) = 0.98318E-01 rms(broyden)= 0.98226E-01
rms(prec ) = 0.11476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.3003 1.1533 0.9003 0.9003 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21868.21730719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81797193
PAW double counting = 19236.02814978 -19091.77548012
entropy T*S EENTRO = 0.05264597
eigenvalues EBANDS = -2226.46992094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47073801 eV
energy without entropy = -382.52338397 energy(sigma->0) = -382.48828666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1693135E-01 (-0.1349328E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1376616 magnetization
Broyden mixing:
rms(total) = 0.84140E-01 rms(broyden)= 0.83944E-01
rms(prec ) = 0.10015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.2063 1.5448 1.0780 1.0780 0.7977 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21874.67082082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91402661
PAW double counting = 19222.81294995 -19078.53143378
entropy T*S EENTRO = 0.05010395
eigenvalues EBANDS = -2220.12183513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45380666 eV
energy without entropy = -382.50391061 energy(sigma->0) = -382.47050797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2307030E-01 (-0.2350373E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1388428 magnetization
Broyden mixing:
rms(total) = 0.82060E-01 rms(broyden)= 0.81966E-01
rms(prec ) = 0.97108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
2.0757 2.0757 1.0844 1.0844 0.6191 0.6191 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21890.58526462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15722510
PAW double counting = 19203.44353895 -19059.10118760
entropy T*S EENTRO = 0.05090294
eigenvalues EBANDS = -2204.48915370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43073636 eV
energy without entropy = -382.48163929 energy(sigma->0) = -382.44770400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1427821E-01 (-0.2722438E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1382769 magnetization
Broyden mixing:
rms(total) = 0.61417E-01 rms(broyden)= 0.61163E-01
rms(prec ) = 0.74381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.5515 2.5515 1.1114 1.1114 0.9773 0.5199 0.5199 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21901.48468721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33895860
PAW double counting = 19196.60113011 -19052.23462812
entropy T*S EENTRO = 0.05103439
eigenvalues EBANDS = -2193.78146849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41645815 eV
energy without entropy = -382.46749254 energy(sigma->0) = -382.43346961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1091024E-01 (-0.8500447E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1353601 magnetization
Broyden mixing:
rms(total) = 0.64362E-01 rms(broyden)= 0.64143E-01
rms(prec ) = 0.73654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.6010 2.6010 1.0955 1.0955 0.9246 0.5662 0.5662 0.3195 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21922.09785459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67912473
PAW double counting = 19194.78230332 -19050.37491094
entropy T*S EENTRO = 0.05305098
eigenvalues EBANDS = -2173.54046398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40554791 eV
energy without entropy = -382.45859889 energy(sigma->0) = -382.42323157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3959886E-02 (-0.3153984E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1355342 magnetization
Broyden mixing:
rms(total) = 0.25356E-01 rms(broyden)= 0.25225E-01
rms(prec ) = 0.33135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.8996 2.5401 1.1310 1.1310 1.0432 0.7498 0.5636 0.5636 0.3184 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21926.16719683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73212559
PAW double counting = 19190.52400369 -19046.11404945
entropy T*S EENTRO = 0.05083553
eigenvalues EBANDS = -2169.52050914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40158802 eV
energy without entropy = -382.45242356 energy(sigma->0) = -382.41853320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5850554E-02 (-0.6676824E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1344821 magnetization
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14637E-01
rms(prec ) = 0.21403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
3.2314 2.4967 1.1994 1.1994 1.0570 0.8779 0.8779 0.5577 0.5577 0.3130
0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21935.76735521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83052640
PAW double counting = 19175.00509982 -19030.58568673
entropy T*S EENTRO = 0.04941069
eigenvalues EBANDS = -2160.03263613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40743858 eV
energy without entropy = -382.45684927 energy(sigma->0) = -382.42390881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7594452E-02 (-0.2735168E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1336792 magnetization
Broyden mixing:
rms(total) = 0.14695E-01 rms(broyden)= 0.14685E-01
rms(prec ) = 0.19357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
3.8564 2.4990 1.7453 1.1990 1.0415 1.0415 0.8440 0.8440 0.5754 0.5754
0.3145 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21943.53384192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89160091
PAW double counting = 19161.81271650 -19017.38631953
entropy T*S EENTRO = 0.04945330
eigenvalues EBANDS = -2152.34184486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41503303 eV
energy without entropy = -382.46448633 energy(sigma->0) = -382.43151747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1099421E-01 (-0.4490933E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1336634 magnetization
Broyden mixing:
rms(total) = 0.13993E-01 rms(broyden)= 0.13948E-01
rms(prec ) = 0.16476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
5.0600 2.6479 2.3482 1.2048 1.0661 1.0661 0.9767 0.9767 0.7355 0.5713
0.5713 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21953.02614436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95121018
PAW double counting = 19149.27372816 -19004.84179039
entropy T*S EENTRO = 0.04989402
eigenvalues EBANDS = -2142.92612741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42602724 eV
energy without entropy = -382.47592126 energy(sigma->0) = -382.44265858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9893911E-02 (-0.2727369E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1334637 magnetization
Broyden mixing:
rms(total) = 0.98479E-02 rms(broyden)= 0.98432E-02
rms(prec ) = 0.11154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
5.5232 2.6491 2.4542 1.0649 1.0649 1.1130 1.0892 1.0892 0.5743 0.5743
0.6497 0.6497 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21958.73050984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97614611
PAW double counting = 19146.25022538 -19001.81833707
entropy T*S EENTRO = 0.04983785
eigenvalues EBANDS = -2137.25648615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43592115 eV
energy without entropy = -382.48575900 energy(sigma->0) = -382.45253377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4633528E-02 (-0.7111476E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1335659 magnetization
Broyden mixing:
rms(total) = 0.96213E-02 rms(broyden)= 0.96111E-02
rms(prec ) = 0.10801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
5.6666 2.7490 2.5258 1.1481 1.1481 1.1146 1.0783 1.0783 0.7838 0.7838
0.7019 0.5673 0.5673 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21959.87708395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97711537
PAW double counting = 19149.40521391 -19004.97346436
entropy T*S EENTRO = 0.05025909
eigenvalues EBANDS = -2136.11579732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44055468 eV
energy without entropy = -382.49081377 energy(sigma->0) = -382.45730771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5009012E-02 (-0.3105245E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1334043 magnetization
Broyden mixing:
rms(total) = 0.69771E-02 rms(broyden)= 0.69747E-02
rms(prec ) = 0.78913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
6.3338 2.8010 2.3645 1.3632 1.3632 1.2836 1.1372 1.1372 0.8868 0.7853
0.7551 0.7551 0.5715 0.5715 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21960.62126248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97257779
PAW double counting = 19156.32110385 -19011.88970640
entropy T*S EENTRO = 0.05020529
eigenvalues EBANDS = -2135.37168430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44556369 eV
energy without entropy = -382.49576898 energy(sigma->0) = -382.46229879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4771424E-02 (-0.4228837E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1334151 magnetization
Broyden mixing:
rms(total) = 0.42673E-02 rms(broyden)= 0.42312E-02
rms(prec ) = 0.48308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
6.7914 3.1331 2.2809 2.2809 1.2506 1.2506 1.1489 1.1489 0.9300 0.9300
0.8586 0.7660 0.7660 0.5714 0.5714 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21961.26273967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96170706
PAW double counting = 19157.94219290 -19013.50846577
entropy T*S EENTRO = 0.04984050
eigenvalues EBANDS = -2134.72607271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45033511 eV
energy without entropy = -382.50017561 energy(sigma->0) = -382.46694861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3521911E-02 (-0.2088678E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1330467 magnetization
Broyden mixing:
rms(total) = 0.30211E-02 rms(broyden)= 0.30197E-02
rms(prec ) = 0.33353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
7.2885 3.5092 2.4707 2.4707 1.1666 1.1666 1.2150 1.2150 1.0138 1.0138
0.9443 0.7372 0.7029 0.7029 0.5716 0.5716 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21961.76167966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95837538
PAW double counting = 19160.16937599 -19015.73610691
entropy T*S EENTRO = 0.04984384
eigenvalues EBANDS = -2134.22686823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45385702 eV
energy without entropy = -382.50370086 energy(sigma->0) = -382.47047164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1320005E-02 (-0.6060832E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1330299 magnetization
Broyden mixing:
rms(total) = 0.25395E-02 rms(broyden)= 0.25393E-02
rms(prec ) = 0.28115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
7.4419 3.9344 2.4030 2.4030 1.2424 1.2424 1.2777 1.1905 1.1905 1.0514
1.0514 0.8317 0.8317 0.7391 0.7391 0.5714 0.5714 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21961.88582985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95438113
PAW double counting = 19159.87366802 -19015.44005120
entropy T*S EENTRO = 0.04985943
eigenvalues EBANDS = -2134.10040714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45517703 eV
energy without entropy = -382.50503646 energy(sigma->0) = -382.47179684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8482331E-03 (-0.4569492E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1331223 magnetization
Broyden mixing:
rms(total) = 0.79275E-03 rms(broyden)= 0.78017E-03
rms(prec ) = 0.95903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
7.7858 4.3462 2.4431 2.4431 1.4077 1.4077 1.2417 1.2417 1.2839 1.0612
1.0612 0.8612 0.8612 0.7673 0.7318 0.7318 0.5714 0.5714 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21961.98524751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95304411
PAW double counting = 19159.36486694 -19014.93161378
entropy T*S EENTRO = 0.04993045
eigenvalues EBANDS = -2134.00020803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45602526 eV
energy without entropy = -382.50595571 energy(sigma->0) = -382.47266875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5947701E-03 (-0.1979610E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1331378 magnetization
Broyden mixing:
rms(total) = 0.53553E-03 rms(broyden)= 0.53484E-03
rms(prec ) = 0.64707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
7.8940 4.7545 2.5365 2.5365 1.6000 1.6000 1.1997 1.1997 1.1605 1.1605
1.0454 1.0454 0.9498 0.8339 0.8339 0.7345 0.7345 0.5714 0.5714 0.3148
0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.04027814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95196290
PAW double counting = 19158.61351392 -19014.18025899
entropy T*S EENTRO = 0.04988718
eigenvalues EBANDS = -2133.94464947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45662003 eV
energy without entropy = -382.50650721 energy(sigma->0) = -382.47324909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3357769E-03 (-0.1198436E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1331618 magnetization
Broyden mixing:
rms(total) = 0.65621E-03 rms(broyden)= 0.65469E-03
rms(prec ) = 0.74923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
8.2603 4.9818 2.6536 2.6536 1.8463 1.8463 1.2480 1.2480 1.2409 1.2409
1.0148 1.0148 1.0501 1.0501 0.7959 0.7959 0.7334 0.7334 0.5714 0.5714
0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.07963630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95176703
PAW double counting = 19158.20623692 -19013.77293413
entropy T*S EENTRO = 0.04991344
eigenvalues EBANDS = -2133.90550535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45695581 eV
energy without entropy = -382.50686925 energy(sigma->0) = -382.47359362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2223463E-03 (-0.9553849E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1331116 magnetization
Broyden mixing:
rms(total) = 0.54713E-03 rms(broyden)= 0.54676E-03
rms(prec ) = 0.60277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
8.4310 5.3876 2.9535 2.4900 2.0689 2.0689 1.2386 1.2386 1.1599 1.1599
1.1670 1.1670 0.9803 0.9803 0.5714 0.5714 0.3148 0.3148 0.7348 0.7348
0.8331 0.8331 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.12848309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95252889
PAW double counting = 19158.32157280 -19013.88831183
entropy T*S EENTRO = 0.04989286
eigenvalues EBANDS = -2133.85758037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45717816 eV
energy without entropy = -382.50707102 energy(sigma->0) = -382.47380911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6705162E-04 (-0.3450404E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1330985 magnetization
Broyden mixing:
rms(total) = 0.21336E-03 rms(broyden)= 0.21208E-03
rms(prec ) = 0.23903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
8.4933 5.4876 3.2353 2.3584 2.3584 1.5638 1.3954 1.3954 1.2392 1.2392
1.2679 1.2679 0.3148 0.3148 0.5714 0.5714 0.9779 0.9779 0.7356 0.7356
0.9229 0.8652 0.8052 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.13765259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95247097
PAW double counting = 19158.38560928 -19013.95237400
entropy T*S EENTRO = 0.04988923
eigenvalues EBANDS = -2133.84839068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45724521 eV
energy without entropy = -382.50713444 energy(sigma->0) = -382.47387495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4397711E-04 (-0.3216260E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1331391 magnetization
Broyden mixing:
rms(total) = 0.18364E-03 rms(broyden)= 0.18308E-03
rms(prec ) = 0.20940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
8.6339 5.8050 3.3795 2.4235 2.4235 1.6631 1.6631 1.2066 1.2066 1.2434
1.2434 0.3148 0.3148 0.5714 0.5714 1.1313 1.0799 1.0799 0.9215 0.9215
0.7339 0.7339 0.7937 0.7937 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.13914205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95224783
PAW double counting = 19158.25651127 -19013.82325094
entropy T*S EENTRO = 0.04988518
eigenvalues EBANDS = -2133.84674305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45728919 eV
energy without entropy = -382.50717437 energy(sigma->0) = -382.47391758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2253660E-04 (-0.1134452E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1331329 magnetization
Broyden mixing:
rms(total) = 0.16198E-03 rms(broyden)= 0.16194E-03
rms(prec ) = 0.17915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
8.6335 5.9651 3.4787 2.4326 2.4326 1.7115 1.7115 1.2039 1.2039 1.2474
1.2474 1.2663 1.0693 1.0693 0.9997 0.9997 0.3148 0.3148 0.5714 0.5714
0.7351 0.7351 0.8702 0.8702 0.7819 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.14417450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95230876
PAW double counting = 19158.33403974 -19013.90080469
entropy T*S EENTRO = 0.04988575
eigenvalues EBANDS = -2133.84176937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45731172 eV
energy without entropy = -382.50719747 energy(sigma->0) = -382.47394030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1533831E-04 (-0.5891851E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1331249 magnetization
Broyden mixing:
rms(total) = 0.88464E-04 rms(broyden)= 0.88099E-04
rms(prec ) = 0.10142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
8.6983 6.3425 3.7535 2.6009 2.4575 1.9015 1.9015 1.2554 1.2554 1.3650
1.3650 1.2411 1.2411 1.1730 1.1730 0.3148 0.3148 0.5714 0.5714 0.9268
0.9268 0.7349 0.7349 0.9479 0.8153 0.7987 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.14905382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95238645
PAW double counting = 19158.44441000 -19014.01118650
entropy T*S EENTRO = 0.04989274
eigenvalues EBANDS = -2133.83697851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45732706 eV
energy without entropy = -382.50721980 energy(sigma->0) = -382.47395797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1822885E-04 (-0.9676227E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1331090 magnetization
Broyden mixing:
rms(total) = 0.12610E-03 rms(broyden)= 0.12601E-03
rms(prec ) = 0.13516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
8.7188 6.7273 4.1421 2.7810 2.1364 2.1364 1.2125 1.2125 1.6634 1.5187
1.5187 1.1907 1.1907 1.2289 1.2289 0.3148 0.3148 0.5714 0.5714 0.9904
0.9904 0.7351 0.7351 0.8807 0.8188 0.8188 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.15261478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95234006
PAW double counting = 19158.41551842 -19013.98230624
entropy T*S EENTRO = 0.04989279
eigenvalues EBANDS = -2133.83337812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45734529 eV
energy without entropy = -382.50723808 energy(sigma->0) = -382.47397622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4512769E-05 (-0.2832355E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1331090 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.85149698
-Hartree energ DENC = -21962.15177976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95225200
PAW double counting = 19158.37509668 -19013.94186467
entropy T*S EENTRO = 0.04989380
eigenvalues EBANDS = -2133.83415043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45734980 eV
energy without entropy = -382.50724360 energy(sigma->0) = -382.47398107
--------------------------------------------------------------------------------------------------------
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 -57.5377 2 -57.3838 3 -57.9379 4 -57.5654 5 -57.5274
6 -58.0158 7 -93.0110 8 -93.4829 9 -92.9450 10 -92.7392
11 -92.7347 12 -93.1093 13 -93.5915 14 -93.2210 15 -92.8534
16 -92.8006 17 -79.3088 18 -79.6131 19 -80.3963 20 -80.2138
21 -79.6643 22 -79.9455 23 -80.5088 24 -80.2965 25 -71.9748
26 -72.2039 27 -72.0037 28 -71.9819 29 -72.1993 30 -72.3319
31 -41.6558 32 -41.5616 33 -43.3525 34 -41.1795 35 -41.1388
36 -41.2408 37 -41.7373 38 -41.7701 39 -41.7036 40 -44.7170
41 -44.6580 42 -39.5781 43 -39.6325 44 -39.9862 45 -39.9438
46 -39.6610 47 -39.7965 48 -42.8949 49 -42.9120 50 -42.4171
51 -42.8612 52 -41.7989 53 -41.7675 54 -43.5393 55 -41.4852
56 -41.6932 57 -41.5871 58 -41.8017 59 -41.8310 60 -41.7667
61 -44.8103 62 -44.7423 63 -39.9867 64 -39.9107 65 -39.8826
66 -39.8299 67 -39.7907 68 -39.8226 69 -42.9151 70 -42.8874
71 -43.0665 72 -43.0802
E-fermi : -5.2162 XC(G=0): -1.0141 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0640 2.00000
2 -24.9735 2.00000
3 -24.5241 2.00000
4 -24.4168 2.00000
5 -24.2946 2.00000
6 -23.9879 2.00000
7 -23.7585 2.00000
8 -23.4568 2.00000
9 -20.5576 2.00000
10 -20.5491 2.00000
11 -20.3463 2.00000
12 -20.2796 2.00000
13 -19.6026 2.00000
14 -19.5956 2.00000
15 -17.4367 2.00000
16 -17.1909 2.00000
17 -16.9884 2.00000
18 -16.6599 2.00000
19 -16.5494 2.00000
20 -16.2339 2.00000
21 -13.7816 2.00000
22 -13.5562 2.00000
23 -13.4356 2.00000
24 -13.1931 2.00000
25 -12.8358 2.00000
26 -12.8008 2.00000
27 -12.5794 2.00000
28 -12.4787 2.00000
29 -12.3098 2.00000
30 -12.0872 2.00000
31 -11.7573 2.00000
32 -11.5336 2.00000
33 -11.4776 2.00000
34 -11.3127 2.00000
35 -11.3078 2.00000
36 -10.6549 2.00000
37 -10.6439 2.00000
38 -10.5293 2.00000
39 -10.3163 2.00000
40 -10.1763 2.00000
41 -10.1475 2.00000
42 -9.8924 2.00000
43 -9.8719 2.00000
44 -9.7873 2.00000
45 -9.7518 2.00000
46 -9.7064 2.00000
47 -9.5768 2.00000
48 -9.5272 2.00000
49 -9.4868 2.00000
50 -9.3795 2.00000
51 -9.3592 2.00000
52 -9.2310 2.00000
53 -9.1223 2.00000
54 -9.0670 2.00000
55 -9.0258 2.00000
56 -8.9000 2.00000
57 -8.8890 2.00000
58 -8.7056 2.00000
59 -8.6233 2.00000
60 -8.5890 2.00000
61 -8.5505 2.00000
62 -8.3960 2.00000
63 -8.2356 2.00000
64 -8.1694 2.00000
65 -8.1317 2.00000
66 -8.0203 2.00000
67 -7.8826 2.00000
68 -7.8754 2.00000
69 -7.7998 2.00000
70 -7.7518 2.00000
71 -7.5748 2.00000
72 -7.4862 2.00000
73 -7.4683 2.00000
74 -7.3297 2.00000
75 -7.2699 2.00000
76 -7.1547 2.00000
77 -7.0402 2.00000
78 -6.9747 2.00000
79 -6.9373 2.00000
80 -6.8469 2.00000
81 -6.8073 2.00000
82 -6.7282 2.00000
83 -6.6541 2.00000
84 -6.4810 2.00000
85 -6.1509 2.00000
86 -6.1091 2.00000
87 -5.8745 2.00003
88 -5.7688 2.00066
89 -5.4295 2.06145
90 -5.4054 2.03720
91 -5.3834 1.99749
92 -5.3516 1.90317
93 -0.8295 -0.00000
94 -0.7379 -0.00000
95 -0.4480 -0.00000
96 -0.2878 -0.00000
97 -0.1944 -0.00000
98 -0.0979 -0.00000
99 -0.0241 -0.00000
100 -0.0106 -0.00000
101 0.1778 0.00000
102 0.2033 0.00000
103 0.2538 0.00000
104 0.3469 0.00000
105 0.3781 0.00000
106 0.4277 0.00000
107 0.5095 0.00000
108 0.5581 0.00000
109 0.5835 0.00000
110 0.6068 0.00000
111 0.6678 0.00000
112 0.6746 0.00000
113 0.7009 0.00000
114 0.7353 0.00000
115 0.7774 0.00000
116 0.8054 0.00000
117 0.8099 0.00000
118 0.8412 0.00000
119 0.8462 0.00000
120 0.8952 0.00000
121 0.9061 0.00000
122 0.9421 0.00000
123 0.9886 0.00000
124 1.0425 0.00000
125 1.0761 0.00000
126 1.0871 0.00000
127 1.1278 0.00000
128 1.1289 0.00000
129 1.1664 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.009
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.204 -0.036 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4744.44748 4861.52318 5999.86822 717.79272 -493.59858 1141.63346
Hartree 6683.96943 6994.07918 8284.10295 641.23555 -420.31944 1114.16567
E(xc) -724.37026 -724.82597 -724.77142 0.24971 -0.33283 0.04651
Local -13414.28767-13846.79327-16257.41243 -1355.71513 892.82996 -2259.31308
n-local -64.09930 -61.88600 -61.52366 -2.23637 -0.10864 -3.43668
augment 10.64963 10.08913 9.89022 -0.21091 1.39844 0.05285
Kinetic 2749.17898 2743.94488 2729.09876 0.70242 21.88122 7.76553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7489633 -11.1061211 -7.9846035 1.8179768 1.7501414 0.9142577
in kB -0.3113499 -1.9771084 -1.4214167 0.3236357 0.3115596 0.1627559
external PRESSURE = -1.2366250 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.116E+01 0.135E+01 0.329E+01 0.118E-04 -.141E-04 0.761E-04
0.658E+02 0.184E+03 0.286E+02 -.655E+02 -.181E+03 -.283E+02 -.304E+00 -.308E+01 -.264E+00 0.533E-04 -.400E-04 0.149E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.248E+02 -.166E+01 -.260E+01 -.251E+00 -.326E-04 -.487E-05 0.272E-05
-.148E+03 -.396E+02 -.105E+03 0.146E+03 0.401E+02 0.102E+03 0.344E+01 -.378E-01 0.247E+01 -.610E-04 -.221E-04 0.104E-04
0.469E+02 -.915E+02 -.127E+03 -.429E+02 0.934E+02 0.127E+03 -.574E+01 -.249E+01 0.120E-01 -.107E-03 0.238E-04 -.497E-04
0.488E+02 -.157E+03 -.622E+02 -.466E+02 0.156E+03 0.609E+02 -.213E+01 0.162E+01 0.124E+01 -.426E-04 -.615E-04 0.708E-04
0.933E+02 0.554E+02 -.758E+00 -.954E+02 -.571E+02 -.840E+00 0.217E+01 0.179E+01 0.163E+01 0.213E-03 0.140E-04 0.295E-03
0.124E+03 0.233E+02 -.213E+02 -.124E+03 -.262E+02 0.230E+02 0.140E+00 0.282E+01 -.166E+01 -.161E-04 -.398E-05 0.300E-04
-.344E+01 -.159E+03 0.245E+02 0.467E+01 0.162E+03 -.263E+02 -.128E+01 -.243E+01 0.166E+01 -.402E-05 -.675E-04 -.376E-04
-.408E+02 0.107E+03 0.774E+02 0.413E+02 -.107E+03 -.787E+02 0.418E+00 0.162E+01 0.139E+01 0.323E-04 0.299E-03 -.243E-04
0.298E+02 0.167E+03 -.851E+02 -.302E+02 -.169E+03 0.863E+02 0.316E+00 0.168E+01 -.108E+01 0.131E-03 0.317E-04 -.271E-03
-.703E+02 -.545E+02 -.319E+02 0.689E+02 0.586E+02 0.353E+02 0.190E+01 -.374E+01 -.367E+01 -.164E-04 -.209E-03 0.101E-03
-.480E+02 -.957E+02 -.539E+02 0.462E+02 0.954E+02 0.565E+02 0.179E+01 0.442E+00 -.273E+01 -.310E-04 -.679E-04 -.383E-05
-.223E+03 0.105E+03 0.524E+02 0.226E+03 -.107E+03 -.539E+02 -.199E+01 0.272E+01 0.154E+01 0.700E-04 0.311E-03 -.643E-04
0.423E+02 0.111E+03 0.942E+02 -.440E+02 -.111E+03 -.960E+02 0.174E+01 0.641E+00 0.176E+01 -.527E-04 -.383E-04 -.936E-04
0.571E+02 0.123E+03 -.107E+03 -.586E+02 -.123E+03 0.109E+03 0.150E+01 -.102E+00 -.205E+01 -.178E-03 0.196E-04 -.177E-03
-.721E+02 -.647E+02 0.265E+03 0.108E+03 0.620E+02 -.275E+03 -.360E+02 0.267E+01 0.104E+02 0.690E-04 0.639E-05 -.263E-05
0.959E+02 -.560E+02 -.104E+03 -.103E+03 0.533E+02 0.122E+03 0.675E+01 0.261E+01 -.176E+02 0.815E-04 -.246E-05 0.141E-03
0.746E+02 -.112E+03 0.244E+03 -.408E+02 0.103E+03 -.242E+03 -.339E+02 0.856E+01 -.176E+01 0.152E-04 -.224E-04 -.122E-03
0.244E+03 -.228E+03 -.519E+02 -.228E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.858E+01 -.802E-04 -.160E-04 0.120E-03
-.454E+02 0.108E+02 0.307E+03 0.286E+02 -.389E+02 -.325E+03 0.169E+02 0.284E+02 0.183E+02 -.855E-04 0.542E-04 -.103E-03
-.233E+03 0.558E+02 -.783E+02 0.237E+03 -.563E+02 0.928E+02 -.354E+01 -.165E+00 -.145E+02 -.606E-05 0.168E-03 0.113E-05
-.942E+02 -.126E+03 0.256E+03 0.835E+02 0.933E+02 -.262E+03 0.107E+02 0.326E+02 0.555E+01 -.470E-04 -.103E-03 -.195E-03
-.318E+03 -.177E+03 -.267E+02 0.345E+03 0.164E+03 0.336E+01 -.263E+02 0.139E+02 0.233E+02 -.265E-05 -.762E-04 0.547E-04
0.205E+02 0.544E+02 -.211E+02 -.213E+02 -.543E+02 0.236E+02 0.491E-01 -.452E+00 -.238E+01 0.231E-03 0.164E-03 -.183E-03
0.108E+03 0.420E+02 -.211E+03 -.107E+03 -.569E+02 0.214E+03 -.115E+01 0.150E+02 -.296E+01 0.788E-05 0.191E-03 -.103E-03
0.533E+02 -.134E+03 0.108E+03 -.725E+02 0.136E+03 -.121E+03 0.200E+02 -.327E+01 0.126E+02 -.243E-03 0.191E-03 -.207E-03
-.610E+02 0.141E+03 0.257E+01 0.598E+02 -.142E+03 -.219E+01 0.109E+01 0.855E+00 -.455E+00 -.541E-04 0.251E-04 -.272E-03
-.838E+02 0.851E+02 -.218E+03 0.709E+02 -.904E+02 0.224E+03 0.133E+02 0.528E+01 -.553E+01 0.105E-03 0.869E-04 -.144E-03
-.808E+02 0.190E+03 0.104E+03 0.670E+02 -.191E+03 -.110E+03 0.138E+02 0.130E+01 0.605E+01 -.219E-04 0.258E-04 -.255E-04
0.458E+02 0.278E+02 -.719E+02 -.474E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.766E-05 -.362E-05 0.323E-04
0.111E+02 -.738E+02 -.428E+02 -.997E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.845E-05 0.901E-05 0.257E-04
0.473E+02 -.464E+02 0.778E+02 -.534E+02 0.497E+02 -.818E+02 0.613E+01 -.335E+01 0.394E+01 -.770E-04 0.420E-04 -.563E-04
0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.108E-04 -.145E-04 0.124E-04
-.339E+02 0.605E+02 0.342E+02 0.385E+02 -.624E+02 -.362E+02 -.465E+01 0.190E+01 0.196E+01 0.277E-04 -.194E-04 -.361E-06
0.512E+02 0.585E+02 0.413E+02 -.551E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.492E-06 -.183E-04 -.101E-04
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.388E+01 -.554E+00 0.367E+01 -.156E-04 0.119E-05 -.163E-04
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.145E-04 -.149E-05 0.286E-04
0.452E+01 0.677E+02 0.278E+02 -.126E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.919E-05 -.160E-04 -.113E-04
0.659E+02 -.600E+02 0.935E+02 -.705E+02 0.640E+02 -.991E+02 0.458E+01 -.399E+01 0.566E+01 -.445E-05 -.102E-05 -.247E-04
0.115E+03 0.184E+00 -.451E+02 -.122E+03 -.204E+01 0.484E+02 0.735E+01 0.185E+01 -.337E+01 -.174E-04 -.694E-05 0.272E-04
-.624E+01 -.348E+02 0.508E+02 0.723E+01 0.357E+02 -.537E+02 -.108E+01 -.915E+00 0.288E+01 0.597E-04 0.856E-05 0.191E-04
0.126E+02 -.636E+02 -.287E+02 -.126E+02 0.660E+02 0.305E+02 0.677E-01 -.245E+01 -.188E+01 0.331E-04 0.369E-05 -.136E-04
-.569E+01 0.376E+02 -.104E+02 0.734E+01 -.394E+02 0.120E+02 -.166E+01 0.189E+01 -.173E+01 -.197E-04 0.401E-04 -.322E-04
-.348E+01 0.240E+02 0.604E+02 0.378E+01 -.251E+02 -.646E+02 -.452E+00 0.525E+00 0.329E+01 0.538E-05 0.493E-04 0.252E-04
0.292E+02 0.610E+02 -.249E+01 -.312E+02 -.631E+02 0.126E+01 0.194E+01 0.204E+01 0.126E+01 0.581E-05 -.159E-04 -.411E-04
-.127E+02 0.450E+02 -.348E+02 0.151E+02 -.464E+02 0.360E+02 -.246E+01 0.145E+01 -.123E+01 0.260E-04 0.239E-05 -.446E-04
0.884E+02 -.190E+02 -.275E+02 -.951E+02 0.212E+02 0.265E+02 0.673E+01 -.224E+01 0.109E+01 -.877E-04 0.503E-04 -.247E-04
-.165E+02 -.431E+02 -.806E+02 0.198E+02 0.473E+02 0.854E+02 -.334E+01 -.419E+01 -.473E+01 0.430E-04 0.829E-04 0.457E-04
-.419E+02 -.307E+02 0.569E+02 0.472E+02 0.319E+02 -.601E+02 -.596E+01 -.140E+01 0.280E+01 -.153E-03 -.173E-04 0.497E-04
0.929E+01 -.549E+02 -.624E+02 -.859E+01 0.584E+02 0.703E+02 -.110E+01 -.304E+01 -.685E+01 -.294E-04 -.497E-04 -.155E-03
-.236E+02 -.123E+02 -.871E+02 0.229E+02 0.124E+02 0.922E+02 0.690E+00 -.766E-01 -.523E+01 -.184E-04 0.237E-05 0.231E-04
-.978E+02 0.156E+02 -.749E+01 0.103E+03 -.174E+02 0.667E+01 -.498E+01 0.192E+01 0.869E+00 0.180E-05 -.130E-04 -.748E-05
-.391E+02 -.623E+02 0.771E+02 0.419E+02 0.685E+02 -.799E+02 -.298E+01 -.652E+01 0.287E+01 0.153E-04 0.561E-04 -.397E-04
0.159E+02 -.496E+01 -.849E+02 -.162E+02 0.415E+01 0.897E+02 0.103E+01 0.141E+01 -.491E+01 -.144E-04 0.260E-04 -.272E-04
0.266E+02 0.302E+02 -.258E+01 -.295E+02 -.348E+02 0.221E+00 0.219E+01 0.452E+01 0.203E+01 -.410E-04 0.288E-04 -.284E-04
0.418E+02 -.680E+02 -.835E+01 -.445E+02 0.719E+02 0.714E+01 0.291E+01 -.418E+01 0.137E+01 -.218E-04 -.293E-04 -.100E-04
0.102E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.176E+00 -.492E+01 0.213E+01 -.890E-05 -.193E-04 0.105E-04
0.299E+01 -.372E+02 -.737E+02 -.277E+01 0.377E+02 0.790E+02 -.225E+00 -.555E+00 -.532E+01 -.703E-05 -.145E-04 0.395E-04
0.611E+02 -.176E+02 0.605E-01 -.658E+02 0.153E+02 -.116E+01 0.475E+01 0.232E+01 0.110E+01 -.234E-04 -.289E-04 0.587E-05
-.368E+02 -.898E+02 0.872E+02 0.388E+02 0.960E+02 -.922E+02 -.203E+01 -.626E+01 0.500E+01 -.641E-05 -.208E-04 -.317E-04
-.390E+02 -.910E+02 -.711E+02 0.393E+02 0.970E+02 0.768E+02 -.354E+00 -.605E+01 -.569E+01 -.716E-05 -.140E-04 0.240E-04
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.158E+02 -.554E+02 -.724E+00 0.153E+00 0.298E+01 0.158E-04 0.103E-04 -.206E-04
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.839E+00 -.171E+01 0.311E-04 0.100E-04 -.245E-04
0.350E+02 0.483E+02 0.191E+01 -.377E+02 -.496E+02 -.928E+00 0.263E+01 0.133E+01 -.978E+00 -.137E-04 -.251E-05 -.172E-04
0.426E+01 0.369E+01 0.555E+02 -.479E+01 -.195E+01 -.579E+02 0.544E+00 -.178E+01 0.247E+01 -.626E-05 0.762E-05 -.254E-05
0.293E+02 0.139E+00 -.333E+02 -.316E+02 0.193E+01 0.336E+02 0.234E+01 -.203E+01 -.237E+00 -.406E-04 0.388E-04 -.437E-04
0.152E+02 0.606E+02 -.262E+02 -.163E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.402E+00 -.234E-04 -.310E-04 -.366E-04
-.315E+02 -.567E+02 -.573E+02 0.328E+02 0.634E+02 0.589E+02 -.129E+01 -.678E+01 -.170E+01 0.253E-04 0.130E-03 0.882E-05
-.780E+02 0.579E+02 -.461E+02 0.834E+02 -.618E+02 0.476E+02 -.556E+01 0.405E+01 -.150E+01 0.102E-03 -.565E-04 0.574E-06
-.721E+02 0.126E+02 0.656E+02 0.773E+02 -.110E+02 -.705E+02 -.517E+01 -.155E+01 0.480E+01 0.135E-04 0.213E-04 0.233E-06
-.367E+02 0.846E+02 -.326E+02 0.386E+02 -.901E+02 0.370E+02 -.195E+01 0.541E+01 -.434E+01 0.139E-05 0.853E-05 0.891E-05
-----------------------------------------------------------------------------------------------
0.303E+02 -.536E+02 -.330E+02 -.711E-14 0.142E-13 -.163E-12 -.303E+02 0.536E+02 0.330E+02 -.283E-03 0.110E-02 -.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71638 10.50574 5.10433 0.008051 -0.015520 -0.007615
8.27642 7.90230 4.37196 0.000344 -0.010608 0.008245
4.36971 9.08048 3.62322 0.002241 -0.002198 0.000588
19.11320 12.81736 7.08127 0.804581 0.412742 0.105969
16.43647 11.74919 7.26163 -1.733070 -0.580624 0.640508
17.59083 15.55335 7.08328 0.019391 -0.043152 -0.009416
8.33562 9.76636 4.47806 0.044395 0.030188 0.036761
5.31623 10.67488 3.88915 0.015128 -0.013244 0.015017
11.07986 10.74737 5.61541 -0.055823 0.271879 -0.096621
13.64953 9.37187 5.56395 0.900548 1.857255 0.123904
11.50579 8.40735 7.48969 -0.112514 -0.244174 0.054461
17.99272 11.55404 6.39110 0.437147 0.323281 -0.316215
19.02179 14.54219 6.41359 -0.030040 0.123976 -0.106222
18.81312 8.47832 6.31260 0.044258 0.112254 0.016013
16.87083 6.44845 5.25797 -0.056883 0.131041 -0.028560
16.71289 7.37078 8.18070 0.073228 -0.067967 0.096430
8.71253 10.42634 3.01013 -0.027475 -0.001543 -0.026609
9.53512 10.17517 5.54295 -0.205455 -0.066043 -0.026164
6.05161 11.19426 2.47662 -0.013114 0.021661 -0.022560
4.25588 11.89582 4.29377 -0.036981 0.009679 0.016128
17.81051 11.69962 4.74097 0.149265 0.337419 0.243910
18.49254 10.04363 6.72629 0.353776 -0.620395 0.009660
18.88997 14.32627 4.75404 0.031151 0.030254 -0.001218
20.44435 15.37290 6.64713 0.071887 0.064458 0.000567
12.10347 9.48603 6.25634 -0.726451 -0.300372 0.102282
10.63752 9.16281 8.76288 -0.107991 0.155903 0.175952
14.07267 11.13061 5.47122 0.770858 -1.237271 -0.579131
17.45559 7.43912 6.58813 -0.052494 -0.045816 -0.082398
17.77191 7.74626 9.48107 0.308811 -0.009401 0.143518
17.91790 5.19952 4.69617 -0.019742 -0.017755 0.003552
6.36906 9.93279 5.98142 -0.003195 0.002934 -0.000510
6.95275 11.52182 5.46706 0.000772 0.006714 -0.001786
7.94687 10.82963 2.54872 0.017989 -0.009886 0.009659
8.12175 7.44201 5.35925 -0.003860 -0.003835 0.007543
9.22782 7.52075 3.97106 -0.000733 -0.000033 -0.002443
7.47300 7.55969 3.70197 0.001902 0.005499 -0.000939
3.57432 9.20468 2.87247 -0.001882 -0.001202 -0.001633
3.90404 8.72578 4.55656 0.000411 0.006468 -0.007827
5.04230 8.28448 3.26938 -0.005555 -0.003241 -0.001613
5.49585 11.65397 1.82718 0.006969 -0.005175 0.011964
3.40405 11.64969 4.68539 0.015338 -0.005631 -0.003238
11.56656 11.14873 4.27080 -0.090726 -0.057198 -0.035371
11.04575 11.92446 6.53319 0.023409 -0.032996 0.014094
14.46793 8.44096 6.40281 -0.005948 0.072098 -0.106835
13.82042 9.08825 4.15821 -0.152962 -0.672333 -0.869148
10.56522 7.42308 6.88291 -0.015347 -0.043018 0.028901
12.69493 7.72150 8.07306 -0.004890 0.009671 -0.014645
9.68730 9.49227 8.60209 0.035729 -0.035134 -0.003477
11.11503 9.77097 9.42628 -0.018705 -0.042247 -0.027712
14.99831 11.32998 5.04432 -0.603676 -0.187543 -0.430558
14.21892 11.51960 6.38184 -0.403270 0.452060 1.030218
18.96283 12.83954 8.17451 0.032786 -0.039164 -0.061945
20.12450 12.44139 6.89804 0.496835 0.146921 0.042969
18.19990 12.54463 4.39825 -0.240890 -0.315586 0.128629
16.24801 11.47168 8.32005 0.720144 0.598396 -0.075147
15.99397 10.85206 6.81846 -0.711718 -0.147016 -0.328779
15.82291 12.62279 6.97008 0.212956 -0.198721 0.164807
17.56765 16.56249 6.64194 0.018388 -0.027656 0.003498
17.65193 15.66360 8.17750 0.001544 0.004462 0.000414
16.62813 15.07090 6.85595 0.006796 0.003539 0.001581
19.12958 15.07710 4.18563 -0.021630 -0.055470 0.034108
20.45665 16.07299 7.31684 -0.001806 0.012856 -0.001403
19.15928 8.38122 4.86052 -0.005573 0.003544 0.018731
19.98904 8.07564 7.13507 0.011298 0.009142 0.006478
15.61455 5.81379 5.74954 0.012453 -0.009362 0.008577
16.62148 7.31205 4.06465 0.013409 -0.035964 0.053131
15.60702 8.35870 8.29202 -0.018287 0.038637 0.047787
16.19654 5.98234 8.35925 0.000340 0.005022 -0.017003
17.96698 8.72068 9.71249 -0.038689 -0.144997 -0.035661
18.58669 7.16251 9.68691 -0.203641 0.144131 -0.050411
18.65505 5.42160 4.03358 0.044697 0.006547 -0.046928
18.20247 4.44490 5.31427 0.021795 -0.061143 0.021184
-----------------------------------------------------------------------------------
total drift: -0.018030 -0.005481 -0.029586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4573498016 eV
energy without entropy= -382.5072436034 energy(sigma->0) = -382.47398107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.676 1.518 0.014 2.208
5 0.679 1.529 0.018 2.226
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.949
9 0.679 0.962 0.268 1.909
10 0.687 0.996 0.233 1.915
11 0.680 0.990 0.242 1.912
12 0.670 1.005 0.370 2.045
13 0.672 0.960 0.319 1.951
14 0.673 0.964 0.273 1.910
15 0.679 0.980 0.236 1.895
16 0.680 0.983 0.239 1.902
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.245 2.936 0.010 4.191
22 1.234 2.986 0.005 4.224
23 1.242 2.951 0.010 4.202
24 1.245 2.946 0.010 4.201
25 0.975 2.219 0.006 3.200
26 0.963 2.238 0.014 3.214
27 0.989 2.176 0.017 3.182
28 0.975 2.196 0.006 3.177
29 0.961 2.236 0.014 3.211
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.157 0.001 0.000 0.158
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.161
51 0.169 0.004 0.000 0.173
52 0.159 0.002 0.000 0.161
53 0.161 0.002 0.000 0.163
54 0.145 0.006 0.000 0.151
55 0.158 0.002 0.000 0.160
56 0.164 0.002 0.000 0.166
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.16 55.85 3.07 92.08
total amount of memory used by VASP MPI-rank0 563052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. 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): 750.268
User time (sec): 659.512
System time (sec): 90.756
Elapsed time (sec): 749.905
Maximum memory used (kb): 1303088.
Average memory used (kb): N/A
Minor page faults: 389162
Major page faults: 0
Voluntary context switches: 13066