iterations/neb0_image07_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:35:07
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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.84 7 1.88
2 0.275 0.395 0.291- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.145 0.454 0.240- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.655 0.644 0.474- 52 1.11 53 1.11 12 1.82 13 1.89
5 0.570 0.581 0.532- 55 1.13 56 1.15 57 1.27 12 1.88
6 0.589 0.776 0.473- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.276 0.488 0.296- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.363 0.536 0.370- 42 1.48 43 1.51 18 1.60 25 1.75
10 0.442 0.468 0.340- 44 1.53 45 1.63 25 1.74 27 1.87
11 0.380 0.417 0.496- 46 1.45 47 1.49 26 1.75 25 1.75
12 0.614 0.581 0.444- 22 1.63 21 1.73 4 1.82 5 1.88
13 0.640 0.729 0.428- 24 1.67 23 1.68 4 1.89 6 1.91
14 0.631 0.422 0.421- 63 1.45 64 1.50 22 1.68 28 1.74
15 0.562 0.323 0.350- 66 1.44 65 1.47 30 1.77 28 1.85
16 0.560 0.367 0.548- 68 1.48 67 1.53 29 1.65 28 1.73
17 0.288 0.517 0.196- 33 0.99 7 1.65
18 0.312 0.514 0.370- 9 1.60 7 1.64
19 0.200 0.562 0.164- 40 0.96 8 1.68
20 0.140 0.594 0.287- 41 0.97 8 1.67
21 0.588 0.590 0.342- 54 0.97 12 1.73
22 0.630 0.503 0.452- 12 1.63 14 1.68
23 0.632 0.717 0.318- 61 0.98 13 1.68
24 0.684 0.780 0.438- 62 0.98 13 1.67
25 0.394 0.467 0.404- 10 1.74 9 1.75 11 1.75
26 0.353 0.457 0.584- 49 1.01 48 1.01 11 1.75
27 0.438 0.557 0.302- 51 1.11 50 1.14 10 1.87
28 0.584 0.374 0.444- 16 1.73 14 1.74 15 1.85
29 0.594 0.385 0.631- 69 1.09 70 1.09 16 1.65
30 0.598 0.258 0.312- 72 0.99 71 1.00 15 1.77
31 0.211 0.497 0.397- 1 1.10
32 0.231 0.576 0.362- 1 1.11
33 0.264 0.542 0.166- 17 0.99
34 0.270 0.371 0.356- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.461 0.190- 3 1.09
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.181 0.584 0.121- 19 0.96
41 0.112 0.580 0.313- 20 0.97
42 0.378 0.556 0.280- 9 1.48
43 0.369 0.594 0.433- 9 1.51
44 0.481 0.448 0.401- 10 1.53
45 0.448 0.420 0.253- 10 1.63
46 0.349 0.366 0.465- 11 1.45
47 0.421 0.387 0.536- 11 1.49
48 0.322 0.475 0.573- 26 1.01
49 0.368 0.488 0.627- 26 1.01
50 0.474 0.566 0.316- 27 1.14
51 0.413 0.590 0.337- 27 1.11
52 0.645 0.646 0.546- 4 1.11
53 0.692 0.638 0.471- 4 1.11
54 0.601 0.623 0.302- 21 0.97
55 0.575 0.600 0.603- 5 1.13
56 0.565 0.524 0.531- 5 1.15
57 0.538 0.612 0.495- 5 1.27
58 0.587 0.827 0.444- 6 1.11
59 0.590 0.783 0.546- 6 1.10
60 0.556 0.753 0.458- 6 1.11
61 0.638 0.754 0.277- 23 0.98
62 0.684 0.809 0.491- 24 0.98
63 0.640 0.417 0.327- 14 1.45
64 0.669 0.399 0.478- 14 1.50
65 0.522 0.290 0.385- 15 1.47
66 0.555 0.365 0.274- 15 1.44
67 0.522 0.417 0.561- 16 1.53
68 0.541 0.298 0.559- 16 1.48
69 0.600 0.437 0.652- 29 1.09
70 0.623 0.357 0.650- 29 1.09
71 0.622 0.271 0.269- 30 1.00
72 0.606 0.221 0.352- 30 0.99
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)
0.222111800 0.525843910 0.337472480
0.274874180 0.394936500 0.290907910
0.144746150 0.454324210 0.239696170
0.654860520 0.644187780 0.474486590
0.570097900 0.581273990 0.532349570
0.588785280 0.775844120 0.473230720
0.275539170 0.488323200 0.296106770
0.175904790 0.534242780 0.257622200
0.362816900 0.536035330 0.369862940
0.442055720 0.468181840 0.340146810
0.380045610 0.416638760 0.495848760
0.614217030 0.580769200 0.443516790
0.639770770 0.729293730 0.428304270
0.630798780 0.422044670 0.421412630
0.562275580 0.322906740 0.350171970
0.559683280 0.366598320 0.547997610
0.288481920 0.517484990 0.196261120
0.311699720 0.514037320 0.370396740
0.200292900 0.562423760 0.164031570
0.140110410 0.594291230 0.287457840
0.587564130 0.590290970 0.342181510
0.629541230 0.502667600 0.451898590
0.631899040 0.717461820 0.318208780
0.684127770 0.779522420 0.438380080
0.393898090 0.466743770 0.404202560
0.352892870 0.457381030 0.583565430
0.437633000 0.557050600 0.302056720
0.583773320 0.374357570 0.443559300
0.593614420 0.385313590 0.630799520
0.597942000 0.258288050 0.312490370
0.211386620 0.497252280 0.396544020
0.231499170 0.576162330 0.361556320
0.264019210 0.541650510 0.166355400
0.269550620 0.371438090 0.356458300
0.306616960 0.375697210 0.264303110
0.248235970 0.377845060 0.245784810
0.118397030 0.460804760 0.189933970
0.129269200 0.437573570 0.302186100
0.166910660 0.414190810 0.216808120
0.181430720 0.583706800 0.120581010
0.112056570 0.580291110 0.312852300
0.378448280 0.556364770 0.280469420
0.368623040 0.594198080 0.433366120
0.480599900 0.448325020 0.401142470
0.448365970 0.419783820 0.253391300
0.349268190 0.365942360 0.464813800
0.421159990 0.386908690 0.535509920
0.321635960 0.474948150 0.573158870
0.368456180 0.488494030 0.626712730
0.474343210 0.565905790 0.316050550
0.413450100 0.590107940 0.337147320
0.645096100 0.645962580 0.545768760
0.691603410 0.638480420 0.471101440
0.601167710 0.622961310 0.302455730
0.575092450 0.599639290 0.602558490
0.564698590 0.524398880 0.530630090
0.538122870 0.611964800 0.495032620
0.587124390 0.826563950 0.443888990
0.589821040 0.783027650 0.546157370
0.556064930 0.752913380 0.458196110
0.638042800 0.753836790 0.276630680
0.683835960 0.808934540 0.490735700
0.639638830 0.417107270 0.326558970
0.669226670 0.399172980 0.478143630
0.521849390 0.290316800 0.385291130
0.555127620 0.365215530 0.273672500
0.522159800 0.417262000 0.561177000
0.541453600 0.298158850 0.559186930
0.600092770 0.436538620 0.651701980
0.623439530 0.357251110 0.649795270
0.621793780 0.270527050 0.269059110
0.606447780 0.220718070 0.352315110
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)
0.22211180 0.52584391 0.33747248
0.27487418 0.39493650 0.29090791
0.14474615 0.45432421 0.23969617
0.65486052 0.64418778 0.47448659
0.57009790 0.58127399 0.53234957
0.58878528 0.77584412 0.47323072
0.27553917 0.48832320 0.29610677
0.17590479 0.53424278 0.25762220
0.36281690 0.53603533 0.36986294
0.44205572 0.46818184 0.34014681
0.38004561 0.41663876 0.49584876
0.61421703 0.58076920 0.44351679
0.63977077 0.72929373 0.42830427
0.63079878 0.42204467 0.42141263
0.56227558 0.32290674 0.35017197
0.55968328 0.36659832 0.54799761
0.28848192 0.51748499 0.19626112
0.31169972 0.51403732 0.37039674
0.20029290 0.56242376 0.16403157
0.14011041 0.59429123 0.28745784
0.58756413 0.59029097 0.34218151
0.62954123 0.50266760 0.45189859
0.63189904 0.71746182 0.31820878
0.68412777 0.77952242 0.43838008
0.39389809 0.46674377 0.40420256
0.35289287 0.45738103 0.58356543
0.43763300 0.55705060 0.30205672
0.58377332 0.37435757 0.44355930
0.59361442 0.38531359 0.63079952
0.59794200 0.25828805 0.31249037
0.21138662 0.49725228 0.39654402
0.23149917 0.57616233 0.36155632
0.26401921 0.54165051 0.16635540
0.26955062 0.37143809 0.35645830
0.30661696 0.37569721 0.26430311
0.24823597 0.37784506 0.24578481
0.11839703 0.46080476 0.18993397
0.12926920 0.43757357 0.30218610
0.16691066 0.41419081 0.21680812
0.18143072 0.58370680 0.12058101
0.11205657 0.58029111 0.31285230
0.37844828 0.55636477 0.28046942
0.36862304 0.59419808 0.43336612
0.48059990 0.44832502 0.40114247
0.44836597 0.41978382 0.25339130
0.34926819 0.36594236 0.46481380
0.42115999 0.38690869 0.53550992
0.32163596 0.47494815 0.57315887
0.36845618 0.48849403 0.62671273
0.47434321 0.56590579 0.31605055
0.41345010 0.59010794 0.33714732
0.64509610 0.64596258 0.54576876
0.69160341 0.63848042 0.47110144
0.60116771 0.62296131 0.30245573
0.57509245 0.59963929 0.60255849
0.56469859 0.52439888 0.53063009
0.53812287 0.61196480 0.49503262
0.58712439 0.82656395 0.44388899
0.58982104 0.78302765 0.54615737
0.55606493 0.75291338 0.45819611
0.63804280 0.75383679 0.27663068
0.68383596 0.80893454 0.49073570
0.63963883 0.41710727 0.32655897
0.66922667 0.39917298 0.47814363
0.52184939 0.29031680 0.38529113
0.55512762 0.36521553 0.27367250
0.52215980 0.41726200 0.56117700
0.54145360 0.29815885 0.55918693
0.60009277 0.43653862 0.65170198
0.62343953 0.35725111 0.64979527
0.62179378 0.27052705 0.26905911
0.60644778 0.22071807 0.35231511
position of ions in cartesian coordinates (Angst):
6.66335400 10.51687820 5.06208720
8.24622540 7.89873000 4.36361865
4.34238450 9.08648420 3.59544255
19.64581560 12.88375560 7.11729885
17.10293700 11.62547980 7.98524355
17.66355840 15.51688240 7.09846080
8.26617510 9.76646400 4.44160155
5.27714370 10.68485560 3.86433300
10.88450700 10.72070660 5.54794410
13.26167160 9.36363680 5.10220215
11.40136830 8.33277520 7.43773140
18.42651090 11.61538400 6.65275185
19.19312310 14.58587460 6.42456405
18.92396340 8.44089340 6.32118945
16.86826740 6.45813480 5.25257955
16.79049840 7.33196640 8.21996415
8.65445760 10.34969980 2.94391680
9.35099160 10.28074640 5.55595110
6.00878700 11.24847520 2.46047355
4.20331230 11.88582460 4.31186760
17.62692390 11.80581940 5.13272265
18.88623690 10.05335200 6.77847885
18.95697120 14.34923640 4.77313170
20.52383310 15.59044840 6.57570120
11.81694270 9.33487540 6.06303840
10.58678610 9.14762060 8.75348145
13.12899000 11.14101200 4.53085080
17.51319960 7.48715140 6.65338950
17.80843260 7.70627180 9.46199280
17.93826000 5.16576100 4.68735555
6.34159860 9.94504560 5.94816030
6.94497510 11.52324660 5.42334480
7.92057630 10.83301020 2.49533100
8.08651860 7.42876180 5.34687450
9.19850880 7.51394420 3.96454665
7.44707910 7.55690120 3.68677215
3.55191090 9.21609520 2.84900955
3.87807600 8.75147140 4.53279150
5.00731980 8.28381620 3.25212180
5.44292160 11.67413600 1.80871515
3.36169710 11.60582220 4.69278450
11.35344840 11.12729540 4.20704130
11.05869120 11.88396160 6.50049180
14.41799700 8.96650040 6.01713705
13.45097910 8.39567640 3.80086950
10.47804570 7.31884720 6.97220700
12.63479970 7.73817380 8.03264880
9.64907880 9.49896300 8.59738305
11.05368540 9.76988060 9.40069095
14.23029630 11.31811580 4.74075825
12.40350300 11.80215880 5.05720980
19.35288300 12.91925160 8.18653140
20.74810230 12.76960840 7.06652160
18.03503130 12.45922620 4.53683595
17.25277350 11.99278580 9.03837735
16.94095770 10.48797760 7.95945135
16.14368610 12.23929600 7.42548930
17.61373170 16.53127900 6.65833485
17.69463120 15.66055300 8.19236055
16.68194790 15.05826760 6.87294165
19.14128400 15.07673580 4.14946020
20.51507880 16.17869080 7.36103550
19.18916490 8.34214540 4.89838455
20.07680010 7.98345960 7.17215445
15.65548170 5.80633600 5.77936695
16.65382860 7.30431060 4.10508750
15.66479400 8.34524000 8.41765500
16.24360800 5.96317700 8.38780395
18.00278310 8.73077240 9.77552970
18.70318590 7.14502220 9.74692905
18.65381340 5.41054100 4.03588665
18.19343340 4.41436140 5.28472665
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2389
Maximum index for augmentation-charges 1425 (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) : 0.1436730E+04 (-0.4415349E+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 = 14933.18653454
-Hartree energ DENC = -20467.63962554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49252804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00074982
eigenvalues EBANDS = -1098.16029485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1436.72984419 eV
energy without entropy = 1436.72909437 energy(sigma->0) = 1436.72959425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1201574E+04 (-0.1125605E+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 = 14933.18653454
-Hartree energ DENC = -20467.63962554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49252804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04193746
eigenvalues EBANDS = -2299.77570507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.15562161 eV
energy without entropy = 235.11368415 energy(sigma->0) = 235.14164246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5906256E+03 (-0.5870047E+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 = 14933.18653454
-Hartree energ DENC = -20467.63962554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49252804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01178432
eigenvalues EBANDS = -2890.37119871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.47002516 eV
energy without entropy = -355.48180948 energy(sigma->0) = -355.47395327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7176987E+02 (-0.7145575E+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 = 14933.18653454
-Hartree energ DENC = -20467.63962554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49252804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -2962.14088471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.23989947 eV
energy without entropy = -427.25149549 energy(sigma->0) = -427.24376481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1686845E+01 (-0.1683269E+01)
number of electron 183.9999872 magnetization
augmentation part 8.1837455 magnetization
Broyden mixing:
rms(total) = 0.42052E+01 rms(broyden)= 0.42027E+01
rms(prec ) = 0.43640E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -20467.63962554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49252804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -2963.82772937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.92674412 eV
energy without entropy = -428.93834014 energy(sigma->0) = -428.93060946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4460336E+02 (-0.1457943E+02)
number of electron 183.9999884 magnetization
augmentation part 6.2797291 magnetization
Broyden mixing:
rms(total) = 0.20590E+01 rms(broyden)= 0.20582E+01
rms(prec ) = 0.20960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
1.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -20890.92182214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.30036239
PAW double counting = 10030.04185754 -9884.41154219
entropy T*S EENTRO = 0.04532483
eigenvalues EBANDS = -2515.80580674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32338617 eV
energy without entropy = -384.36871100 energy(sigma->0) = -384.33849445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3256864E+01 (-0.1179653E+01)
number of electron 183.9999882 magnetization
augmentation part 6.0098131 magnetization
Broyden mixing:
rms(total) = 0.10275E+01 rms(broyden)= 0.10273E+01
rms(prec ) = 0.10529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.2799 1.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21026.58395431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.99085448
PAW double counting = 14763.36659787 -14618.36092533
entropy T*S EENTRO = 0.03716284
eigenvalues EBANDS = -2383.94449806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06652238 eV
energy without entropy = -381.10368522 energy(sigma->0) = -381.07891000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1404877E+01 (-0.2625742E+00)
number of electron 183.9999884 magnetization
augmentation part 6.0919977 magnetization
Broyden mixing:
rms(total) = 0.43658E+00 rms(broyden)= 0.43651E+00
rms(prec ) = 0.45606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.2431 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21100.53039216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.92492850
PAW double counting = 16925.76957566 -16780.96583219
entropy T*S EENTRO = 0.03371985
eigenvalues EBANDS = -2312.32188476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66164497 eV
energy without entropy = -379.69536481 energy(sigma->0) = -379.67288491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5342462E+00 (-0.1496967E+00)
number of electron 183.9999884 magnetization
augmentation part 6.0744529 magnetization
Broyden mixing:
rms(total) = 0.11121E+00 rms(broyden)= 0.11109E+00
rms(prec ) = 0.13009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.3075 1.0189 1.0189 0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21181.46656502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.85285635
PAW double counting = 18528.39084073 -18383.84591494
entropy T*S EENTRO = 0.01253988
eigenvalues EBANDS = -2234.49939585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.12739872 eV
energy without entropy = -379.13993859 energy(sigma->0) = -379.13157868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6945667E-01 (-0.1277075E-01)
number of electron 183.9999884 magnetization
augmentation part 6.0605507 magnetization
Broyden mixing:
rms(total) = 0.79418E-01 rms(broyden)= 0.79397E-01
rms(prec ) = 0.95699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
2.2232 1.3703 0.8904 1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21203.16471819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.49642253
PAW double counting = 18654.45494609 -18509.89324068
entropy T*S EENTRO = 0.01832467
eigenvalues EBANDS = -2213.39791659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05794204 eV
energy without entropy = -379.07626671 energy(sigma->0) = -379.06405027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3627777E-01 (-0.7999725E-02)
number of electron 183.9999884 magnetization
augmentation part 6.0613008 magnetization
Broyden mixing:
rms(total) = 0.49076E-01 rms(broyden)= 0.49046E-01
rms(prec ) = 0.64630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.0039 2.0039 1.1445 1.1445 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21221.31948234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.78187547
PAW double counting = 18629.35394916 -18484.71786251
entropy T*S EENTRO = 0.03856642
eigenvalues EBANDS = -2195.58695060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02166427 eV
energy without entropy = -379.06023069 energy(sigma->0) = -379.03451974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2093718E-01 (-0.1988186E-02)
number of electron 183.9999884 magnetization
augmentation part 6.0562998 magnetization
Broyden mixing:
rms(total) = 0.37680E-01 rms(broyden)= 0.37656E-01
rms(prec ) = 0.49847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.2139 2.2139 1.1023 1.1023 1.0325 1.0325 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21237.70155302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07439713
PAW double counting = 18621.06420221 -18476.39251384
entropy T*S EENTRO = 0.04259366
eigenvalues EBANDS = -2179.51609336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.00072709 eV
energy without entropy = -379.04332075 energy(sigma->0) = -379.01492497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5357670E-02 (-0.1228961E-02)
number of electron 183.9999884 magnetization
augmentation part 6.0550649 magnetization
Broyden mixing:
rms(total) = 0.27347E-01 rms(broyden)= 0.27297E-01
rms(prec ) = 0.38722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
2.6742 2.6742 1.0854 1.0854 1.1048 1.1048 0.9053 0.5761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21249.88584164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.25757657
PAW double counting = 18611.20185596 -18466.50798820
entropy T*S EENTRO = 0.04723586
eigenvalues EBANDS = -2167.53644809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99536942 eV
energy without entropy = -379.04260528 energy(sigma->0) = -379.01111470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1068571E-02 (-0.3332173E-02)
number of electron 183.9999884 magnetization
augmentation part 6.0511849 magnetization
Broyden mixing:
rms(total) = 0.48222E-01 rms(broyden)= 0.48084E-01
rms(prec ) = 0.55087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.6614 2.6614 1.2061 1.2061 1.0756 1.0756 0.9126 0.9126 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21265.42566289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45647699
PAW double counting = 18587.85896532 -18443.13133094
entropy T*S EENTRO = 0.04618774
eigenvalues EBANDS = -2152.22931434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99643799 eV
energy without entropy = -379.04262572 energy(sigma->0) = -379.01183390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1772548E-02 (-0.1936121E-02)
number of electron 183.9999884 magnetization
augmentation part 6.0547016 magnetization
Broyden mixing:
rms(total) = 0.17335E-01 rms(broyden)= 0.17178E-01
rms(prec ) = 0.24008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.8651 2.6192 1.1171 1.1171 1.1474 1.1474 0.9909 0.7442 0.6992 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21270.23714928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50307684
PAW double counting = 18583.82924554 -18439.10020653
entropy T*S EENTRO = 0.05336965
eigenvalues EBANDS = -2147.47478689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99821054 eV
energy without entropy = -379.05158018 energy(sigma->0) = -379.01600042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4601323E-02 (-0.9650087E-04)
number of electron 183.9999884 magnetization
augmentation part 6.0532822 magnetization
Broyden mixing:
rms(total) = 0.14538E-01 rms(broyden)= 0.14516E-01
rms(prec ) = 0.19749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.9562 2.6786 1.1613 1.1613 1.2300 1.2300 1.0183 1.0183 0.6805 0.6805
0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21275.38287497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55337220
PAW double counting = 18579.78581646 -18435.05412086
entropy T*S EENTRO = 0.05259685
eigenvalues EBANDS = -2142.38584167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.00281186 eV
energy without entropy = -379.05540871 energy(sigma->0) = -379.02034414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.8224672E-02 (-0.3159887E-03)
number of electron 183.9999884 magnetization
augmentation part 6.0510033 magnetization
Broyden mixing:
rms(total) = 0.17154E-01 rms(broyden)= 0.17131E-01
rms(prec ) = 0.20312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
3.4025 2.6363 1.4705 1.4705 1.2421 1.2421 1.0436 1.0436 0.7695 0.5215
0.5215 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21281.51881614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59402366
PAW double counting = 18572.47821923 -18427.74415376
entropy T*S EENTRO = 0.05064486
eigenvalues EBANDS = -2136.29919451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.01103653 eV
energy without entropy = -379.06168139 energy(sigma->0) = -379.02791815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5802676E-02 (-0.1583691E-03)
number of electron 183.9999884 magnetization
augmentation part 6.0504767 magnetization
Broyden mixing:
rms(total) = 0.19504E-01 rms(broyden)= 0.19497E-01
rms(prec ) = 0.22203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
4.0459 2.4673 1.4870 1.4870 1.2240 1.2240 1.0823 1.0823 0.7753 0.7753
0.7334 0.7334 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21286.30066410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62637518
PAW double counting = 18567.20883708 -18422.47056272
entropy T*S EENTRO = 0.04957031
eigenvalues EBANDS = -2131.55863508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.01683921 eV
energy without entropy = -379.06640951 energy(sigma->0) = -379.03336264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4239103E-02 (-0.1503688E-03)
number of electron 183.9999884 magnetization
augmentation part 6.0515683 magnetization
Broyden mixing:
rms(total) = 0.84838E-02 rms(broyden)= 0.84443E-02
rms(prec ) = 0.10242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
4.6695 2.4461 2.1133 1.2388 1.2388 1.2558 1.0249 1.0249 0.8133 0.8133
0.8835 0.6306 0.6306 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21289.71598449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65111676
PAW double counting = 18567.47760446 -18422.73771537
entropy T*S EENTRO = 0.05131574
eigenvalues EBANDS = -2128.17565554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02107831 eV
energy without entropy = -379.07239405 energy(sigma->0) = -379.03818356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4451966E-02 (-0.5570317E-04)
number of electron 183.9999884 magnetization
augmentation part 6.0515988 magnetization
Broyden mixing:
rms(total) = 0.53643E-02 rms(broyden)= 0.53514E-02
rms(prec ) = 0.65836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
4.8635 2.4925 2.0319 1.3882 1.3882 1.0027 1.0027 1.0536 1.0536 0.8049
0.8018 0.8018 0.6717 0.6717 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21292.04370314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65827781
PAW double counting = 18566.72111678 -18421.97994559
entropy T*S EENTRO = 0.05118470
eigenvalues EBANDS = -2125.86070096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02553027 eV
energy without entropy = -379.07671498 energy(sigma->0) = -379.04259184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3317529E-02 (-0.2566425E-04)
number of electron 183.9999884 magnetization
augmentation part 6.0522146 magnetization
Broyden mixing:
rms(total) = 0.32299E-02 rms(broyden)= 0.32229E-02
rms(prec ) = 0.43232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
5.7534 2.3406 2.3406 2.1767 1.1426 1.1426 1.1060 1.1060 0.8729 0.8729
0.9507 0.8218 0.8218 0.6688 0.6688 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21292.94566736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65720075
PAW double counting = 18566.94836739 -18422.20660655
entropy T*S EENTRO = 0.05164796
eigenvalues EBANDS = -2124.96203013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02884780 eV
energy without entropy = -379.08049576 energy(sigma->0) = -379.04606379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6333244E-02 (-0.3527032E-04)
number of electron 183.9999884 magnetization
augmentation part 6.0519722 magnetization
Broyden mixing:
rms(total) = 0.23253E-02 rms(broyden)= 0.23231E-02
rms(prec ) = 0.28845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
6.6418 2.8555 2.2753 1.6284 1.3708 1.3708 1.1387 1.1387 1.0533 1.0533
0.9126 0.6886 0.6886 0.7144 0.7235 0.7235 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21294.93681784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65922966
PAW double counting = 18570.01859690 -18425.27677834
entropy T*S EENTRO = 0.05174662
eigenvalues EBANDS = -2122.97939818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.03518105 eV
energy without entropy = -379.08692767 energy(sigma->0) = -379.05242992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1957327E-02 (-0.8691535E-05)
number of electron 183.9999884 magnetization
augmentation part 6.0518718 magnetization
Broyden mixing:
rms(total) = 0.20683E-02 rms(broyden)= 0.20662E-02
rms(prec ) = 0.24661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
7.0785 3.1775 2.3905 2.0538 2.0538 1.0669 1.0669 1.0723 1.0560 1.0560
0.9909 0.9909 0.7692 0.7073 0.7073 0.6594 0.6594 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21295.52332890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65720945
PAW double counting = 18569.40399098 -18424.66185315
entropy T*S EENTRO = 0.05138531
eigenvalues EBANDS = -2122.39278220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.03713838 eV
energy without entropy = -379.08852368 energy(sigma->0) = -379.05426681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2505540E-02 (-0.1268127E-04)
number of electron 183.9999884 magnetization
augmentation part 6.0519521 magnetization
Broyden mixing:
rms(total) = 0.23509E-02 rms(broyden)= 0.23478E-02
rms(prec ) = 0.26518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
7.4327 3.6520 2.1240 2.1240 1.6754 1.3665 1.1191 1.1191 1.1227 1.1227
1.0360 1.0360 0.7533 0.7533 0.6733 0.6733 0.7388 0.7388 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21295.81936073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65270904
PAW double counting = 18570.76342278 -18426.02175490
entropy T*S EENTRO = 0.05163163
eigenvalues EBANDS = -2122.09453187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.03964392 eV
energy without entropy = -379.09127555 energy(sigma->0) = -379.05685446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9582221E-03 (-0.4629645E-05)
number of electron 183.9999884 magnetization
augmentation part 6.0519694 magnetization
Broyden mixing:
rms(total) = 0.14800E-02 rms(broyden)= 0.14749E-02
rms(prec ) = 0.16820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
7.6955 3.8580 2.4222 2.4222 1.6338 1.6338 1.1217 1.1217 1.0962 1.0962
0.9780 0.9780 1.0079 0.6614 0.6614 0.7371 0.7371 0.6914 0.6914 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21295.94894981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65054485
PAW double counting = 18571.15160779 -18426.40979689
entropy T*S EENTRO = 0.05168518
eigenvalues EBANDS = -2121.96393339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04060214 eV
energy without entropy = -379.09228732 energy(sigma->0) = -379.05783053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5200095E-03 (-0.2248123E-05)
number of electron 183.9999884 magnetization
augmentation part 6.0518884 magnetization
Broyden mixing:
rms(total) = 0.11175E-02 rms(broyden)= 0.11141E-02
rms(prec ) = 0.12333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
7.9435 4.2223 2.4502 2.4502 1.5909 1.5909 1.2399 1.2399 1.0170 1.0170
1.0763 1.0763 0.8705 0.8705 0.8051 0.8051 0.6703 0.6703 0.7420 0.7420
0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21295.96477279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64874440
PAW double counting = 18570.80577852 -18426.06377181
entropy T*S EENTRO = 0.05152151
eigenvalues EBANDS = -2121.94686210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04112215 eV
energy without entropy = -379.09264365 energy(sigma->0) = -379.05829598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4402144E-03 (-0.1649651E-05)
number of electron 183.9999884 magnetization
augmentation part 6.0518229 magnetization
Broyden mixing:
rms(total) = 0.59262E-03 rms(broyden)= 0.58977E-03
rms(prec ) = 0.68424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
8.1919 4.8000 2.5645 2.5645 1.8719 1.8719 1.1349 1.1349 0.9585 0.9585
1.1034 1.1034 1.0739 0.9531 0.9531 0.7853 0.7853 0.6708 0.6708 0.7270
0.7270 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.02307908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64812546
PAW double counting = 18570.80060886 -18426.05864834
entropy T*S EENTRO = 0.05142221
eigenvalues EBANDS = -2121.88823161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04156236 eV
energy without entropy = -379.09298457 energy(sigma->0) = -379.05870310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2035143E-03 (-0.6006927E-06)
number of electron 183.9999884 magnetization
augmentation part 6.0518212 magnetization
Broyden mixing:
rms(total) = 0.43939E-03 rms(broyden)= 0.43930E-03
rms(prec ) = 0.49999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
8.4526 5.1134 2.8116 2.8116 1.9378 1.9378 1.3307 1.3307 1.1612 1.1612
0.9750 0.9750 0.9559 0.9559 1.0631 0.9684 0.6707 0.6707 0.7829 0.7829
0.7326 0.7326 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.04334064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64785979
PAW double counting = 18570.85916384 -18426.11723827
entropy T*S EENTRO = 0.05146066
eigenvalues EBANDS = -2121.86791139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04176588 eV
energy without entropy = -379.09322654 energy(sigma->0) = -379.05891943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1468230E-03 (-0.5868076E-06)
number of electron 183.9999884 magnetization
augmentation part 6.0518536 magnetization
Broyden mixing:
rms(total) = 0.23203E-03 rms(broyden)= 0.22992E-03
rms(prec ) = 0.26250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
8.4558 5.6950 2.7568 2.7568 1.9938 1.9938 1.3385 1.3385 1.1183 1.1183
0.9727 0.9727 1.1529 1.0095 1.0095 0.6706 0.6706 0.9710 0.7258 0.7258
0.7893 0.7715 0.7715 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.08070884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64802887
PAW double counting = 18570.61954015 -18425.87760059
entropy T*S EENTRO = 0.05151347
eigenvalues EBANDS = -2121.83092588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04191270 eV
energy without entropy = -379.09342616 energy(sigma->0) = -379.05908385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2747833E-04 (-0.1290795E-06)
number of electron 183.9999884 magnetization
augmentation part 6.0518502 magnetization
Broyden mixing:
rms(total) = 0.22192E-03 rms(broyden)= 0.22182E-03
rms(prec ) = 0.25058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
8.5224 5.7324 2.8577 2.6750 2.1883 2.1883 1.3755 1.3755 1.1840 1.1840
1.0196 1.0196 1.0925 1.0925 0.6707 0.6707 0.8739 0.8739 1.0142 0.9470
0.7779 0.7779 0.7340 0.7340 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.08065492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64799753
PAW double counting = 18570.67009233 -18425.92818682
entropy T*S EENTRO = 0.05152449
eigenvalues EBANDS = -2121.83095292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04194018 eV
energy without entropy = -379.09346467 energy(sigma->0) = -379.05911501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3233636E-04 (-0.9245093E-07)
number of electron 183.9999884 magnetization
augmentation part 6.0518455 magnetization
Broyden mixing:
rms(total) = 0.13595E-03 rms(broyden)= 0.13590E-03
rms(prec ) = 0.15528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
8.6925 6.2316 3.5248 2.6014 2.1822 2.1822 1.6323 1.6323 1.1543 1.1543
1.1935 1.1935 0.9917 0.9917 0.9555 0.9555 0.6707 0.6707 1.0099 0.7312
0.7312 0.9009 0.9009 0.7815 0.7815 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.08977896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64804143
PAW double counting = 18570.61182425 -18425.86990328
entropy T*S EENTRO = 0.05151802
eigenvalues EBANDS = -2121.82191410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04197251 eV
energy without entropy = -379.09349054 energy(sigma->0) = -379.05914519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2313003E-04 (-0.8928477E-07)
number of electron 183.9999884 magnetization
augmentation part 6.0518342 magnetization
Broyden mixing:
rms(total) = 0.12965E-03 rms(broyden)= 0.12913E-03
rms(prec ) = 0.14086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
8.7282 6.2982 3.5990 2.3909 2.3909 2.1219 2.1219 1.1856 1.1856 1.1841
1.1841 1.0112 1.0112 1.1962 0.3524 1.0531 1.0531 0.9168 0.9168 0.6706
0.6706 0.7313 0.7313 0.9322 0.8314 0.7728 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.09755572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64809330
PAW double counting = 18570.56408849 -18425.82217227
entropy T*S EENTRO = 0.05149665
eigenvalues EBANDS = -2121.81418623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04199564 eV
energy without entropy = -379.09349230 energy(sigma->0) = -379.05916119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4318399E-05 (-0.2719732E-07)
number of electron 183.9999884 magnetization
augmentation part 6.0518342 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14933.18653454
-Hartree energ DENC = -21296.09979522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64814507
PAW double counting = 18570.59564607 -18425.85373634
entropy T*S EENTRO = 0.05149726
eigenvalues EBANDS = -2121.81199694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04199996 eV
energy without entropy = -379.09349722 energy(sigma->0) = -379.05916571
--------------------------------------------------------------------------------------------------------
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 -57.5088 2 -57.4834 3 -57.9527 4 -57.8835 5 -57.5711
6 -57.9761 7 -93.0829 8 -93.4554 9 -93.0319 10 -93.4219
11 -92.8389 12 -93.1878 13 -93.7239 14 -93.0983 15 -93.0979
16 -92.5559 17 -79.4252 18 -79.9066 19 -80.4129 20 -80.1658
21 -79.4460 22 -79.6128 23 -80.2803 24 -80.2430 25 -71.9710
26 -72.2522 27 -72.4421 28 -71.8827 29 -72.2188 30 -72.3217
31 -41.7087 32 -41.5824 33 -43.4069 34 -41.2445 35 -41.2176
36 -41.3245 37 -41.8095 38 -41.8365 39 -41.7605 40 -44.8306
41 -44.6665 42 -40.1533 43 -40.0311 44 -40.0092 45 -39.6918
46 -39.9326 47 -39.9045 48 -42.9535 49 -42.9833 50 -41.9354
51 -42.8734 52 -41.9684 53 -41.8108 54 -43.5801 55 -41.1785
56 -40.8562 57 -40.2655 58 -41.6640 59 -41.6695 60 -41.5548
61 -44.5808 62 -44.5526 63 -40.2535 64 -39.5735 65 -40.2116
66 -40.3955 67 -39.2851 68 -39.7692 69 -42.3507 70 -42.3052
71 -43.2282 72 -43.3070
E-fermi : -5.1289 XC(G=0): -1.0301 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9848 2.00000
2 -24.8395 2.00000
3 -24.4308 2.00000
4 -24.3576 2.00000
5 -24.3424 2.00000
6 -23.9145 2.00000
7 -23.6890 2.00000
8 -23.4238 2.00000
9 -20.5613 2.00000
10 -20.5032 2.00000
11 -20.2509 2.00000
12 -20.1166 2.00000
13 -19.2912 2.00000
14 -19.2771 2.00000
15 -17.3201 2.00000
16 -17.2647 2.00000
17 -16.7357 2.00000
18 -16.7328 2.00000
19 -16.3143 2.00000
20 -15.8315 2.00000
21 -13.7991 2.00000
22 -13.5272 2.00000
23 -13.4271 2.00000
24 -13.3005 2.00000
25 -12.8640 2.00000
26 -12.7478 2.00000
27 -12.6425 2.00000
28 -12.4103 2.00000
29 -12.3458 2.00000
30 -12.2384 2.00000
31 -11.6820 2.00000
32 -11.6719 2.00000
33 -11.5942 2.00000
34 -11.3701 2.00000
35 -11.2316 2.00000
36 -10.7454 2.00000
37 -10.5285 2.00000
38 -10.3876 2.00000
39 -10.2498 2.00000
40 -10.1211 2.00000
41 -9.9933 2.00000
42 -9.9541 2.00000
43 -9.8138 2.00000
44 -9.6602 2.00000
45 -9.6336 2.00000
46 -9.5947 2.00000
47 -9.4403 2.00000
48 -9.3979 2.00000
49 -9.3161 2.00000
50 -9.2794 2.00000
51 -9.2648 2.00000
52 -9.1532 2.00000
53 -9.0552 2.00000
54 -9.0152 2.00000
55 -8.8532 2.00000
56 -8.7656 2.00000
57 -8.6655 2.00000
58 -8.6366 2.00000
59 -8.5719 2.00000
60 -8.4758 2.00000
61 -8.4627 2.00000
62 -8.3711 2.00000
63 -8.2531 2.00000
64 -8.0827 2.00000
65 -8.0063 2.00000
66 -7.9881 2.00000
67 -7.8761 2.00000
68 -7.8198 2.00000
69 -7.7696 2.00000
70 -7.7528 2.00000
71 -7.6490 2.00000
72 -7.3576 2.00000
73 -7.3424 2.00000
74 -7.3180 2.00000
75 -7.2895 2.00000
76 -7.2521 2.00000
77 -7.0782 2.00000
78 -7.0274 2.00000
79 -6.7916 2.00000
80 -6.7465 2.00000
81 -6.7012 2.00000
82 -6.6668 2.00000
83 -6.5883 2.00000
84 -6.3249 2.00000
85 -6.0229 2.00000
86 -6.0114 2.00000
87 -5.8100 2.00002
88 -5.6041 2.00395
89 -5.4294 2.05509
90 -5.3398 2.05979
91 -5.3004 2.00660
92 -5.2570 1.87455
93 -0.8585 -0.00000
94 -0.7578 -0.00000
95 -0.6574 -0.00000
96 -0.4101 -0.00000
97 -0.3178 -0.00000
98 -0.2144 -0.00000
99 -0.1115 -0.00000
100 -0.0156 -0.00000
101 0.0791 -0.00000
102 0.1308 -0.00000
103 0.2346 0.00000
104 0.2440 0.00000
105 0.3338 0.00000
106 0.3477 0.00000
107 0.4503 0.00000
108 0.4755 0.00000
109 0.5031 0.00000
110 0.5151 0.00000
111 0.5488 0.00000
112 0.6065 0.00000
113 0.6721 0.00000
114 0.6836 0.00000
115 0.6891 0.00000
116 0.7585 0.00000
117 0.7851 0.00000
118 0.8007 0.00000
119 0.8094 0.00000
120 0.8269 0.00000
121 0.8645 0.00000
122 0.8876 0.00000
123 0.9405 0.00000
124 0.9700 0.00000
125 1.0007 0.00000
126 1.0051 0.00000
127 1.0493 0.00000
128 1.0783 0.00000
129 1.0880 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.532 17.993 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.312 0.002 -0.003 8.436 -0.003 0.006
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.006 -0.001 8.424
-0.004 -0.005 8.436 -0.003 0.006 -18.642 0.005 -0.011
-0.010 -0.013 -0.003 8.433 -0.001 0.005 -18.635 0.002
0.002 0.003 0.006 -0.001 8.424 -0.011 0.002 -18.619
total augmentation occupancy for first ion, spin component: 1
7.358 -3.134 0.088 0.187 -0.023 0.013 0.030 -0.003
-3.134 1.362 -0.066 -0.151 0.023 -0.007 -0.017 0.002
0.088 -0.066 1.591 -0.004 -0.007 0.138 -0.004 0.006
0.187 -0.151 -0.004 1.597 0.014 -0.004 0.133 -0.000
-0.023 0.023 -0.007 0.014 1.630 0.006 -0.000 0.127
0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.133 -0.000 -0.001 0.011 -0.000
-0.003 0.002 0.006 -0.000 0.127 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 4512.74054 4452.20941 5968.22426 546.94045 -592.59370 1147.84503
Hartree 6472.53065 6607.49002 8216.08570 496.70568 -489.92612 1114.50554
E(xc) -721.54796 -722.31008 -722.26389 -0.08905 -0.28371 -0.16543
Local -12961.29459-13059.04855-16161.87072 -1043.09417 1057.48116 -2261.36589
n-local -58.79118 -58.61370 -58.61402 0.50529 -0.31599 0.97111
augment 10.19241 10.49310 9.33414 -0.31436 1.55262 -0.32919
Kinetic 2728.06630 2735.08298 2719.80278 10.02688 20.43857 -3.75245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3410857 -21.9340783 -16.5390040 10.6807112 -3.6471764 -2.2912808
in kB -0.9508185 -3.9046981 -2.9442686 1.9013770 -0.6492693 -0.4078931
external PRESSURE = -2.5999284 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.319E+02 -.106E+03 -.111E+03 0.307E+02 0.102E+03 -.739E+00 0.113E+01 0.330E+01 -.191E-03 -.592E-04 0.648E-04
0.659E+02 0.187E+03 0.254E+02 -.656E+02 -.184E+03 -.250E+02 -.311E+00 -.301E+01 -.313E+00 -.664E-04 -.182E-03 -.159E-04
0.160E+03 0.113E+03 0.274E+02 -.158E+03 -.111E+03 -.272E+02 -.167E+01 -.244E+01 -.167E+00 -.503E-04 0.268E-05 -.372E-05
-.177E+03 -.253E+02 -.703E+02 0.177E+03 0.249E+02 0.673E+02 0.648E+00 0.156E+01 0.323E+01 0.137E-04 -.197E-03 0.682E-04
0.590E+02 -.636E+02 -.146E+03 -.573E+02 0.646E+02 0.144E+03 -.422E+01 -.380E+00 0.480E+00 0.293E-03 -.340E-03 0.202E-03
0.549E+02 -.141E+03 -.580E+02 -.528E+02 0.138E+03 0.567E+02 -.204E+01 0.193E+01 0.142E+01 0.121E-03 -.115E-03 0.134E-03
0.948E+02 0.625E+02 0.580E+01 -.974E+02 -.639E+02 -.657E+01 0.208E+01 0.115E+01 0.502E+00 -.308E-03 -.212E-03 -.105E-03
0.126E+03 0.220E+02 -.147E+02 -.126E+03 -.250E+02 0.171E+02 -.458E+00 0.314E+01 -.251E+01 -.125E-03 -.137E-04 0.414E-04
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0.420E+02 0.953E+02 0.840E+02 -.446E+02 -.961E+02 -.867E+02 0.410E+01 0.387E+00 0.420E+01 0.414E-03 0.906E-04 0.479E-03
0.740E+02 0.122E+03 -.907E+02 -.740E+02 -.121E+03 0.935E+02 -.157E+01 -.401E+00 -.363E+01 0.946E-03 0.131E-03 0.399E-03
-.639E+02 -.450E+02 0.276E+03 0.982E+02 0.379E+02 -.288E+03 -.346E+02 0.736E+01 0.120E+02 -.358E-03 -.189E-03 -.317E-03
0.113E+03 -.813E+02 -.139E+03 -.125E+03 0.820E+02 0.159E+03 0.106E+02 -.991E+00 -.199E+02 -.546E-03 -.388E-03 0.182E-03
0.750E+02 -.123E+03 0.241E+03 -.403E+02 0.116E+03 -.238E+03 -.345E+02 0.664E+01 -.271E+01 -.159E-03 -.124E-03 -.113E-03
0.246E+03 -.228E+03 -.563E+02 -.230E+03 0.262E+03 0.489E+02 -.157E+02 -.340E+02 0.726E+01 -.837E-04 -.951E-04 0.109E-03
0.539E+02 -.724E+01 0.229E+03 -.830E+02 -.155E+02 -.230E+03 0.299E+02 0.225E+02 0.230E+01 0.543E-03 -.332E-03 0.165E-03
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-.135E+02 0.896E+02 -.339E+02 0.121E+02 -.920E+02 0.358E+02 0.152E+01 0.218E+01 -.200E+01 -.425E-04 -.899E-03 0.722E-03
0.872E+02 0.403E+02 -.208E+03 -.853E+02 -.563E+02 0.211E+03 -.171E+01 0.157E+02 -.353E+01 0.653E-04 -.197E-03 0.232E-03
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-.406E+02 0.122E+03 0.165E+02 0.390E+02 -.123E+03 -.173E+02 0.113E+01 -.155E+00 -.106E+01 0.431E-03 -.977E-04 0.911E-03
-.833E+02 0.872E+02 -.216E+03 0.745E+02 -.914E+02 0.222E+03 0.130E+02 0.560E+01 -.260E+01 -.177E-03 -.180E-03 -.786E-04
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0.459E+02 0.280E+02 -.729E+02 -.474E+02 -.307E+02 0.772E+02 0.150E+01 0.270E+01 -.427E+01 -.428E-04 -.856E-05 0.342E-04
0.109E+02 -.749E+02 -.425E+02 -.965E+01 0.796E+02 0.443E+02 -.135E+01 -.478E+01 -.178E+01 -.557E-04 -.496E-05 0.271E-04
0.451E+02 -.519E+02 0.776E+02 -.506E+02 0.556E+02 -.812E+02 0.572E+01 -.386E+01 0.375E+01 -.197E-04 -.245E-04 -.440E-04
0.288E+02 0.644E+02 -.496E+02 -.295E+02 -.667E+02 0.544E+02 0.740E+00 0.234E+01 -.478E+01 -.427E-05 -.412E-04 0.649E-05
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0.514E+02 0.594E+02 0.415E+02 -.552E+02 -.611E+02 -.447E+02 0.383E+01 0.171E+01 0.329E+01 -.143E-05 -.346E-04 -.105E-04
0.735E+02 0.142E+02 0.475E+02 -.776E+02 -.136E+02 -.513E+02 0.394E+01 -.601E+00 0.373E+01 -.254E-04 -.153E-05 -.235E-04
0.585E+02 0.403E+02 -.479E+02 -.609E+02 -.421E+02 0.526E+02 0.229E+01 0.171E+01 -.458E+01 -.283E-04 -.391E-05 0.354E-04
0.480E+01 0.684E+02 0.276E+02 -.150E+01 -.724E+02 -.293E+02 -.326E+01 0.401E+01 0.171E+01 -.131E-05 -.211E-04 -.207E-04
0.680E+02 -.583E+02 0.947E+02 -.731E+02 0.624E+02 -.101E+03 0.485E+01 -.385E+01 0.589E+01 -.304E-04 -.955E-06 -.538E-04
0.115E+03 0.370E+01 -.450E+02 -.122E+03 -.593E+01 0.484E+02 0.740E+01 0.219E+01 -.335E+01 -.129E-04 -.906E-06 0.266E-04
0.679E+01 -.344E+02 0.522E+02 -.729E+01 0.350E+02 -.558E+02 -.120E+01 -.842E+00 0.305E+01 -.265E-03 0.619E-05 -.108E-03
0.640E+01 -.625E+02 -.353E+02 -.615E+01 0.646E+02 0.371E+02 -.297E+00 -.224E+01 -.189E+01 -.316E-04 0.773E-04 0.165E-03
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-.684E+01 0.353E+02 0.461E+02 0.674E+01 -.357E+02 -.468E+02 -.319E+00 0.143E+01 0.192E+01 0.832E-04 -.196E-03 -.255E-04
0.285E+02 0.619E+02 -.651E+01 -.311E+02 -.649E+02 0.529E+01 0.212E+01 0.233E+01 0.109E+01 0.248E-04 -.539E-04 0.266E-04
-.179E+02 0.398E+02 -.331E+02 0.205E+02 -.410E+02 0.342E+02 -.254E+01 0.125E+01 -.130E+01 0.636E-04 -.483E-04 0.332E-04
0.857E+02 -.211E+02 -.284E+02 -.927E+02 0.236E+02 0.272E+02 0.677E+01 -.246E+01 0.106E+01 0.654E-04 -.609E-04 0.716E-04
-.195E+02 -.450E+02 -.786E+02 0.232E+02 0.495E+02 0.834E+02 -.334E+01 -.443E+01 -.477E+01 -.155E-04 -.714E-04 -.125E-04
-.566E+02 -.320E+02 0.110E+02 0.589E+02 0.335E+02 -.108E+02 -.476E+01 -.767E+00 -.715E+00 0.594E-03 0.816E-04 0.134E-03
0.229E+02 -.795E+02 -.134E+02 -.229E+02 0.819E+02 0.147E+02 0.333E+01 -.341E+01 -.207E+01 -.191E-03 0.366E-03 0.354E-03
-.230E+02 -.146E+02 -.819E+02 0.220E+02 0.149E+02 0.870E+02 0.139E+01 -.130E+00 -.504E+01 0.308E-05 -.476E-04 0.239E-04
-.978E+02 0.592E+01 -.100E+02 0.103E+03 -.659E+01 0.959E+01 -.525E+01 0.537E+00 0.172E+00 -.218E-04 -.472E-04 0.849E-05
-.328E+02 -.512E+02 0.930E+02 0.361E+02 0.569E+02 -.981E+02 -.329E+01 -.551E+01 0.517E+01 0.822E-04 -.187E-04 -.211E-04
-.171E+01 -.283E+02 -.817E+02 0.226E+01 0.297E+02 0.855E+02 -.592E+00 -.162E+01 -.476E+01 0.460E-04 -.656E-04 0.408E-04
0.214E+02 0.330E+02 -.326E+02 -.226E+02 -.363E+02 0.329E+02 0.579E+00 0.476E+01 0.149E+00 0.111E-03 -.156E-03 0.640E-04
0.512E+02 -.382E+02 -.602E+01 -.516E+02 0.381E+02 0.625E+01 0.259E+01 -.169E+01 0.161E+01 0.770E-04 -.310E-04 0.711E-04
0.136E+02 -.810E+02 0.141E+02 -.137E+02 0.857E+02 -.163E+02 0.335E+00 -.485E+01 0.207E+01 0.195E-04 -.204E-04 0.246E-04
0.598E+01 -.368E+02 -.718E+02 -.585E+01 0.374E+02 0.771E+02 -.639E-01 -.714E+00 -.527E+01 0.262E-04 -.239E-04 0.577E-04
0.629E+02 -.140E+02 0.108E+01 -.673E+02 0.116E+02 -.218E+01 0.477E+01 0.214E+01 0.107E+01 0.290E-04 -.215E-04 0.322E-04
-.287E+02 -.843E+02 0.913E+02 0.302E+02 0.900E+02 -.964E+02 -.151E+01 -.591E+01 0.537E+01 0.318E-04 0.439E-05 -.489E-04
-.348E+02 -.812E+02 -.787E+02 0.350E+02 0.858E+02 0.845E+02 -.153E+00 -.485E+01 -.628E+01 -.474E-05 -.407E-04 0.326E-04
-.445E+02 0.145E+02 0.541E+02 0.453E+02 -.147E+02 -.581E+02 -.629E+00 0.168E+00 0.325E+01 -.160E-04 -.465E-04 0.102E-03
-.714E+02 0.294E+02 -.183E+02 0.736E+02 -.305E+02 0.198E+02 -.229E+01 0.851E+00 -.175E+01 -.150E-03 -.252E-04 0.526E-04
0.345E+02 0.453E+02 -.118E+00 -.374E+02 -.468E+02 0.131E+01 0.264E+01 0.145E+01 -.112E+01 0.108E-03 0.223E-04 0.672E-04
0.428E+01 0.710E-02 0.530E+02 -.497E+01 0.250E+01 -.563E+02 0.518E+00 -.200E+01 0.271E+01 0.954E-04 -.418E-04 0.107E-03
0.332E+02 -.316E+01 -.291E+02 -.350E+02 0.470E+01 0.293E+02 0.212E+01 -.189E+01 -.419E+00 0.276E-03 -.128E-03 0.763E-04
0.169E+02 0.588E+02 -.245E+02 -.181E+02 -.618E+02 0.248E+02 0.120E+01 0.285E+01 -.419E+00 0.173E-03 0.167E-03 0.756E-05
-.276E+02 -.493E+02 -.588E+02 0.279E+02 0.524E+02 0.598E+02 -.101E+01 -.537E+01 -.173E+01 -.621E-04 -.425E-03 -.167E-03
-.740E+02 0.514E+02 -.472E+02 0.764E+02 -.532E+02 0.480E+02 -.459E+01 0.287E+01 -.156E+01 -.350E-03 0.217E-03 -.172E-03
-.712E+02 0.947E+01 0.662E+02 0.772E+02 -.751E+01 -.718E+02 -.539E+01 -.187E+01 0.509E+01 -.712E-04 0.284E-04 0.141E-03
-.341E+02 0.854E+02 -.330E+02 0.364E+02 -.922E+02 0.383E+02 -.190E+01 0.594E+01 -.463E+01 -.300E-04 0.175E-03 -.110E-04
-----------------------------------------------------------------------------------------------
0.258E+02 -.546E+02 -.301E+02 0.853E-13 -.355E-12 0.306E-12 -.258E+02 0.546E+02 0.301E+02 0.248E-02 -.786E-02 0.888E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.66335 10.51688 5.06209 0.087475 -0.045058 0.053862
8.24623 7.89873 4.36362 0.042811 -0.041589 0.070613
4.34238 9.08648 3.59544 0.103511 0.108401 0.015748
19.64582 12.88376 7.11730 0.279735 1.120251 0.263267
17.10294 11.62548 7.98524 -2.485566 0.598772 -1.528400
17.66356 15.51688 7.09846 0.052006 -0.140080 0.120771
8.26618 9.76646 4.44160 -0.594072 -0.190203 -0.271521
5.27714 10.68486 3.86433 -0.201772 0.230821 -0.081431
10.88451 10.72071 5.54794 0.047148 -0.355151 0.760752
13.26167 9.36364 5.10220 -0.211269 0.457710 -0.680827
11.40137 8.33278 7.43773 0.096776 0.750945 0.607643
18.42651 11.61538 6.65275 -1.707784 -0.695027 -0.805421
19.19312 14.58587 6.42456 -0.206936 0.400932 -0.469978
18.92396 8.44089 6.32119 0.219755 0.646208 1.480644
16.86827 6.45813 5.25258 1.563975 -0.395223 1.431461
16.79050 7.33197 8.21996 -1.605013 0.403976 -0.820556
8.65446 10.34970 2.94392 -0.197606 0.190919 -0.084634
9.35099 10.28075 5.55595 -1.296814 -0.265073 0.327061
6.00879 11.24848 2.46047 0.155298 -0.253074 0.364232
4.20331 11.88582 4.31187 0.169664 -0.020934 -0.154389
17.62692 11.80582 5.13272 0.802214 -0.200885 1.328581
18.88624 10.05335 6.77848 0.530013 -0.991691 -0.635530
18.95697 14.34924 4.77313 0.291367 0.065224 0.088074
20.52383 15.59045 6.57570 -0.152352 0.282152 0.441135
11.81694 9.33488 6.06304 0.183734 -0.224055 -0.107692
10.58679 9.14762 8.75348 0.111471 -0.268720 -0.523151
13.12899 11.14101 4.53085 3.993224 -0.344327 1.245274
17.51320 7.48715 6.65339 -0.434526 -0.759241 -1.825547
17.80843 7.70627 9.46199 4.153941 1.436408 3.363513
17.93826 5.16576 4.68736 -1.625586 1.491541 0.151567
6.34160 9.94505 5.94816 -0.063800 0.006091 0.010123
6.94498 11.52325 5.42334 -0.080290 -0.034233 -0.039124
7.92058 10.83301 2.49533 0.202428 -0.161296 0.163398
8.08652 7.42876 5.34687 -0.004855 0.051044 -0.017421
9.19851 7.51394 3.96455 -0.021968 0.046079 -0.000034
7.44708 7.55690 3.68677 0.019232 0.000266 0.004395
3.55191 9.21610 2.84901 -0.149518 -0.027538 -0.127442
3.87808 8.75147 4.53279 -0.060474 -0.045009 0.072097
5.00732 8.28382 3.25212 0.049322 -0.054806 -0.042129
5.44292 11.67414 1.80872 -0.232822 0.188737 -0.281999
3.36170 11.60582 4.69278 -0.189455 -0.038208 0.074488
11.35345 11.12730 4.20704 -1.701996 -0.214011 -0.558425
11.05869 11.88396 6.50049 -0.049190 -0.135253 -0.089265
14.41800 8.96650 6.01714 -0.175520 0.395335 -0.398956
13.45098 8.39568 3.80087 -0.421689 1.075626 1.252291
10.47805 7.31885 6.97221 -0.509115 -0.632288 -0.141329
12.63480 7.73817 8.03265 0.052540 0.030126 -0.181257
9.64908 9.49896 8.59738 -0.279273 -0.024456 -0.092600
11.05369 9.76988 9.40069 0.352410 0.058582 0.082962
14.23030 11.31812 4.74076 -2.479235 0.739817 -0.451758
12.40350 11.80216 5.05721 3.276569 -0.949808 -0.785769
19.35288 12.91925 8.18653 0.446990 0.164218 0.008946
20.74810 12.76961 7.06652 -0.413021 -0.132192 -0.257619
18.03503 12.45923 4.53684 0.056076 0.201605 0.055041
17.25277 11.99279 9.03838 -0.042149 -0.229306 -0.955924
16.94096 10.48798 7.95945 -0.643972 1.473193 0.442302
16.14369 12.23930 7.42549 2.153627 -1.786154 1.842909
17.61373 16.53128 6.65833 0.209169 -0.152484 -0.044251
17.69463 15.66055 8.19236 0.065104 -0.066547 -0.020241
16.68195 15.05827 6.87294 0.321544 -0.179898 -0.024062
19.14128 15.07674 4.14946 -0.046792 -0.146702 0.313331
20.51508 16.17869 7.36104 0.054745 -0.250329 -0.454378
19.18916 8.34215 4.89838 0.157624 -0.097869 -0.768839
20.07680 7.98346 7.17215 -0.074913 -0.165730 -0.294484
15.65548 5.80634 5.77937 -0.246435 -0.023212 0.071207
16.65383 7.30431 4.10509 -0.170475 0.501968 -0.659658
15.66479 8.34524 8.41766 0.245045 -0.356465 -0.218335
16.24361 5.96318 8.38780 0.020782 -0.206561 -0.100119
18.00278 8.73077 9.77553 -0.650547 -2.253238 -0.806856
18.70319 7.14502 9.74693 -2.163338 1.134759 -0.813607
18.65381 5.41054 4.03589 0.686706 0.099200 -0.512832
18.19343 4.41436 5.28473 0.336109 -0.796983 0.620103
-----------------------------------------------------------------------------------
total drift: 0.015190 -0.009915 0.026158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.0419999617 eV
energy without entropy= -379.0934972209 energy(sigma->0) = -379.05916571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.503 0.013 2.189
2 0.671 1.503 0.017 2.192
3 0.672 1.510 0.017 2.199
4 0.674 1.492 0.013 2.179
5 0.663 1.419 0.014 2.096
6 0.670 1.485 0.017 2.171
7 0.670 0.972 0.341 1.983
8 0.673 0.963 0.318 1.954
9 0.689 1.003 0.309 2.001
10 0.678 0.901 0.196 1.775
11 0.680 0.983 0.232 1.895
12 0.667 0.951 0.326 1.944
13 0.669 0.929 0.300 1.898
14 0.673 0.956 0.265 1.895
15 0.681 0.954 0.204 1.838
16 0.683 1.013 0.271 1.966
17 1.243 2.947 0.010 4.200
18 1.241 2.997 0.006 4.244
19 1.242 2.955 0.010 4.207
20 1.245 2.944 0.011 4.200
21 1.246 2.920 0.010 4.176
22 1.235 2.972 0.004 4.212
23 1.241 2.945 0.010 4.196
24 1.247 2.932 0.010 4.189
25 0.973 2.203 0.006 3.182
26 0.964 2.228 0.014 3.207
27 1.004 2.054 0.013 3.071
28 0.975 2.173 0.006 3.153
29 0.961 2.199 0.011 3.172
30 0.963 2.243 0.015 3.220
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.161 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 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.157 0.006 0.000 0.163
41 0.156 0.006 0.000 0.163
42 0.153 0.001 0.000 0.154
43 0.150 0.001 0.000 0.150
44 0.146 0.001 0.000 0.147
45 0.136 0.000 0.000 0.137
46 0.158 0.001 0.000 0.158
47 0.151 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.162 0.004 0.000 0.167
50 0.139 0.002 0.000 0.142
51 0.140 0.003 0.000 0.143
52 0.158 0.002 0.000 0.161
53 0.156 0.002 0.000 0.158
54 0.152 0.006 0.000 0.158
55 0.156 0.002 0.000 0.158
56 0.152 0.002 0.000 0.154
57 0.135 0.001 0.000 0.136
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.152 0.005 0.000 0.158
63 0.157 0.001 0.000 0.158
64 0.151 0.001 0.000 0.152
65 0.153 0.001 0.000 0.153
66 0.156 0.001 0.000 0.157
67 0.149 0.001 0.000 0.149
68 0.153 0.001 0.000 0.154
69 0.144 0.003 0.000 0.147
70 0.143 0.003 0.000 0.146
71 0.166 0.004 0.000 0.171
72 0.168 0.004 0.000 0.172
--------------------------------------------------
tot 33.04 55.35 3.00 91.39
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 706.731
User time (sec): 618.050
System time (sec): 88.681
Elapsed time (sec): 707.508
Maximum memory used (kb): 1305028.
Average memory used (kb): N/A
Minor page faults: 379699
Major page faults: 0
Voluntary context switches: 14296