./neb0_image00_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:25:51
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 0.200 0.530 0.301- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.252 0.399 0.253- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.122 0.458 0.203- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.660 0.636 0.511- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.564 0.578 0.512- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.610 0.773 0.511- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.254 0.493 0.260- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.153 0.538 0.221- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.345 0.542 0.336- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.435 0.477 0.337- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.360 0.425 0.460- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.621 0.572 0.463- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.658 0.723 0.466- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.420 0.460- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.586 0.318 0.389- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.581 0.364 0.584- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.267 0.526 0.162- 33 0.98 7 1.65
18 0.294 0.513 0.331- 9 1.65 7 1.65
19 0.178 0.564 0.126- 40 0.97 8 1.68
20 0.118 0.599 0.247- 41 0.97 8 1.67
21 0.619 0.581 0.354- 54 0.98 12 1.65
22 0.640 0.498 0.488- 14 1.64 12 1.65
23 0.654 0.712 0.356- 61 0.97 13 1.68
24 0.706 0.764 0.482- 62 0.97 13 1.67
25 0.380 0.479 0.377- 10 1.74 9 1.75 11 1.76
26 0.331 0.463 0.546- 48 1.02 49 1.02 11 1.73
27 0.456 0.557 0.343- 51 1.02 50 1.02 10 1.73
28 0.606 0.368 0.478- 14 1.74 15 1.75 16 1.76
29 0.616 0.383 0.671- 69 1.02 70 1.02 16 1.72
30 0.621 0.256 0.352- 71 1.02 72 1.02 15 1.73
31 0.188 0.501 0.360- 1 1.10
32 0.208 0.580 0.326- 1 1.10
33 0.241 0.546 0.131- 17 0.98
34 0.247 0.377 0.319- 2 1.10
35 0.284 0.381 0.226- 2 1.10
36 0.225 0.382 0.208- 2 1.10
37 0.095 0.465 0.153- 3 1.10
38 0.106 0.441 0.265- 3 1.10
39 0.144 0.419 0.179- 3 1.10
40 0.159 0.587 0.083- 19 0.97
41 0.090 0.587 0.273- 20 0.97
42 0.362 0.562 0.246- 9 1.49
43 0.344 0.601 0.397- 9 1.49
44 0.459 0.425 0.389- 10 1.50
45 0.437 0.460 0.240- 10 1.49
46 0.328 0.376 0.420- 11 1.49
47 0.399 0.391 0.499- 11 1.49
48 0.299 0.479 0.535- 26 1.02
49 0.347 0.493 0.590- 26 1.02
50 0.479 0.572 0.297- 27 1.02
51 0.462 0.579 0.403- 27 1.02
52 0.656 0.638 0.584- 4 1.10
53 0.694 0.617 0.499- 4 1.10
54 0.631 0.623 0.332- 21 0.98
55 0.564 0.568 0.584- 5 1.10
56 0.542 0.542 0.481- 5 1.10
57 0.549 0.628 0.501- 5 1.10
58 0.610 0.824 0.482- 6 1.10
59 0.612 0.779 0.584- 6 1.10
60 0.578 0.749 0.496- 6 1.10
61 0.662 0.749 0.318- 23 0.97
62 0.706 0.799 0.527- 24 0.97
63 0.663 0.415 0.363- 14 1.50
64 0.690 0.399 0.514- 14 1.49
65 0.544 0.286 0.422- 15 1.49
66 0.578 0.361 0.310- 15 1.49
67 0.544 0.414 0.590- 16 1.49
68 0.564 0.295 0.596- 16 1.49
69 0.623 0.432 0.686- 29 1.02
70 0.643 0.354 0.684- 29 1.02
71 0.646 0.267 0.308- 30 1.02
72 0.631 0.218 0.393- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.199935280 0.529643060 0.301496030
0.251900930 0.399479740 0.252635550
0.121702560 0.458440550 0.202745110
0.660261530 0.636161210 0.511209920
0.563669010 0.578464730 0.512302300
0.610319000 0.773248270 0.511056750
0.253876420 0.492677950 0.259645350
0.153229140 0.538168250 0.220526350
0.345319580 0.541855330 0.335711720
0.434514240 0.477423840 0.336514730
0.359679930 0.424761810 0.460146450
0.620769160 0.572320020 0.463274680
0.657893510 0.722796980 0.466341290
0.651081510 0.419703610 0.459654570
0.586188550 0.318312360 0.389262280
0.581091900 0.364215970 0.584296490
0.266500310 0.525891940 0.161906060
0.293820220 0.512945260 0.330664790
0.177732720 0.563961050 0.126222300
0.117883900 0.599336580 0.247354760
0.618503330 0.580599050 0.353628250
0.640454390 0.497560910 0.487545340
0.653573230 0.712065160 0.355890470
0.705540480 0.764154120 0.482018370
0.380065690 0.478948370 0.377347130
0.330566780 0.462595710 0.545552850
0.456486220 0.557158170 0.342700780
0.605745180 0.367507060 0.477769300
0.616285190 0.382965670 0.671224790
0.621239820 0.255615670 0.352001480
0.188316560 0.501050460 0.360003590
0.207748920 0.580481920 0.325698580
0.240917560 0.545878020 0.131164900
0.246745210 0.376546310 0.318523770
0.283626780 0.380508050 0.225837710
0.225124830 0.382383810 0.207922610
0.095180220 0.464601460 0.152696710
0.106169690 0.440675390 0.264915800
0.144110210 0.418641960 0.179118830
0.159255180 0.587072960 0.082981210
0.089506840 0.586958760 0.273463120
0.361718150 0.561843980 0.245777090
0.344188320 0.600741460 0.396802850
0.458524240 0.424994460 0.389130900
0.436614220 0.460098290 0.239695880
0.328194520 0.375592240 0.419888040
0.399147180 0.390527550 0.499463970
0.298943700 0.479055400 0.534619390
0.346590910 0.492959960 0.589585680
0.479344610 0.572072020 0.296638980
0.462302780 0.579281640 0.402663180
0.656121850 0.637701130 0.584285230
0.694322260 0.617335790 0.498749440
0.630802570 0.622961380 0.331825750
0.563849750 0.568489410 0.584449270
0.541588270 0.541518980 0.480525850
0.549248220 0.628438500 0.501485720
0.609573120 0.823687330 0.481684950
0.612383790 0.778773030 0.583987350
0.578257340 0.749080740 0.495856170
0.661625130 0.749439970 0.317937340
0.705869380 0.799204380 0.526634600
0.662627520 0.414637120 0.362923450
0.690258470 0.399317470 0.514438470
0.544419160 0.286275830 0.422153230
0.578032720 0.361161120 0.309685430
0.543902880 0.413606190 0.590455020
0.563869100 0.294814400 0.595981660
0.622871310 0.431557050 0.686188210
0.643298940 0.353856800 0.684314630
0.645859610 0.266664730 0.307754590
0.630796120 0.217837120 0.393252760
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)
0.19993528 0.52964306 0.30149603
0.25190093 0.39947974 0.25263555
0.12170256 0.45844055 0.20274511
0.66026153 0.63616121 0.51120992
0.56366901 0.57846473 0.51230230
0.61031900 0.77324827 0.51105675
0.25387642 0.49267795 0.25964535
0.15322914 0.53816825 0.22052635
0.34531958 0.54185533 0.33571172
0.43451424 0.47742384 0.33651473
0.35967993 0.42476181 0.46014645
0.62076916 0.57232002 0.46327468
0.65789351 0.72279698 0.46634129
0.65108151 0.41970361 0.45965457
0.58618855 0.31831236 0.38926228
0.58109190 0.36421597 0.58429649
0.26650031 0.52589194 0.16190606
0.29382022 0.51294526 0.33066479
0.17773272 0.56396105 0.12622230
0.11788390 0.59933658 0.24735476
0.61850333 0.58059905 0.35362825
0.64045439 0.49756091 0.48754534
0.65357323 0.71206516 0.35589047
0.70554048 0.76415412 0.48201837
0.38006569 0.47894837 0.37734713
0.33056678 0.46259571 0.54555285
0.45648622 0.55715817 0.34270078
0.60574518 0.36750706 0.47776930
0.61628519 0.38296567 0.67122479
0.62123982 0.25561567 0.35200148
0.18831656 0.50105046 0.36000359
0.20774892 0.58048192 0.32569858
0.24091756 0.54587802 0.13116490
0.24674521 0.37654631 0.31852377
0.28362678 0.38050805 0.22583771
0.22512483 0.38238381 0.20792261
0.09518022 0.46460146 0.15269671
0.10616969 0.44067539 0.26491580
0.14411021 0.41864196 0.17911883
0.15925518 0.58707296 0.08298121
0.08950684 0.58695876 0.27346312
0.36171815 0.56184398 0.24577709
0.34418832 0.60074146 0.39680285
0.45852424 0.42499446 0.38913090
0.43661422 0.46009829 0.23969588
0.32819452 0.37559224 0.41988804
0.39914718 0.39052755 0.49946397
0.29894370 0.47905540 0.53461939
0.34659091 0.49295996 0.58958568
0.47934461 0.57207202 0.29663898
0.46230278 0.57928164 0.40266318
0.65612185 0.63770113 0.58428523
0.69432226 0.61733579 0.49874944
0.63080257 0.62296138 0.33182575
0.56384975 0.56848941 0.58444927
0.54158827 0.54151898 0.48052585
0.54924822 0.62843850 0.50148572
0.60957312 0.82368733 0.48168495
0.61238379 0.77877303 0.58398735
0.57825734 0.74908074 0.49585617
0.66162513 0.74943997 0.31793734
0.70586938 0.79920438 0.52663460
0.66262752 0.41463712 0.36292345
0.69025847 0.39931747 0.51443847
0.54441916 0.28627583 0.42215323
0.57803272 0.36116112 0.30968543
0.54390288 0.41360619 0.59045502
0.56386910 0.29481440 0.59598166
0.62287131 0.43155705 0.68618821
0.64329894 0.35385680 0.68431463
0.64585961 0.26666473 0.30775459
0.63079612 0.21783712 0.39325276
position of ions in cartesian coordinates (Angst):
5.99805840 10.59286120 4.52244045
7.55702790 7.98959480 3.78953325
3.65107680 9.16881100 3.04117665
19.80784590 12.72322420 7.66814880
16.91007030 11.56929460 7.68453450
18.30957000 15.46496540 7.66585125
7.61629260 9.85355900 3.89468025
4.59687420 10.76336500 3.30789525
10.35958740 10.83710660 5.03567580
13.03542720 9.54847680 5.04772095
10.79039790 8.49523620 6.90219675
18.62307480 11.44640040 6.94912020
19.73680530 14.45593960 6.99511935
19.53244530 8.39407220 6.89481855
17.58565650 6.36624720 5.83893420
17.43275700 7.28431940 8.76444735
7.99500930 10.51783880 2.42859090
8.81460660 10.25890520 4.95997185
5.33198160 11.27922100 1.89333450
3.53651700 11.98673160 3.71032140
18.55509990 11.61198100 5.30442375
19.21363170 9.95121820 7.31318010
19.60719690 14.24130320 5.33835705
21.16621440 15.28308240 7.23027555
11.40197070 9.57896740 5.66020695
9.91700340 9.25191420 8.18329275
13.69458660 11.14316340 5.14051170
18.17235540 7.35014120 7.16653950
18.48855570 7.65931340 10.06837185
18.63719460 5.11231340 5.28002220
5.64949680 10.02100920 5.40005385
6.23246760 11.60963840 4.88547870
7.22752680 10.91756040 1.96747350
7.40235630 7.53092620 4.77785655
8.50880340 7.61016100 3.38756565
6.75374490 7.64767620 3.11883915
2.85540660 9.29202920 2.29045065
3.18509070 8.81350780 3.97373700
4.32330630 8.37283920 2.68678245
4.77765540 11.74145920 1.24471815
2.68520520 11.73917520 4.10194680
10.85154450 11.23687960 3.68665635
10.32564960 12.01482920 5.95204275
13.75572720 8.49988920 5.83696350
13.09842660 9.20196580 3.59543820
9.84583560 7.51184480 6.29832060
11.97441540 7.81055100 7.49195955
8.96831100 9.58110800 8.01929085
10.39772730 9.85919920 8.84378520
14.38033830 11.44144040 4.44958470
13.86908340 11.58563280 6.03994770
19.68365550 12.75402260 8.76427845
20.82966780 12.34671580 7.48124160
18.92407710 12.45922760 4.97738625
16.91549250 11.36978820 8.76673905
16.24764810 10.83037960 7.20788775
16.47744660 12.56877000 7.52228580
18.28719360 16.47374660 7.22527425
18.37151370 15.57546060 8.75981025
17.34772020 14.98161480 7.43784255
19.84875390 14.98879940 4.76906010
21.17608140 15.98408760 7.89951900
19.87882560 8.29274240 5.44385175
20.70775410 7.98634940 7.71657705
16.33257480 5.72551660 6.33229845
17.34098160 7.22322240 4.64528145
16.31708640 8.27212380 8.85682530
16.91607300 5.89628800 8.93972490
18.68613930 8.63114100 10.29282315
19.29896820 7.07713600 10.26471945
19.37578830 5.33329460 4.61631885
18.92388360 4.35674240 5.89879140
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
Maximum index for augmentation-charges 1424 (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) : 0.1446600E+04 (-0.4419576E+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 = 13618.72809818
-Hartree energ DENC = -19137.51582060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68718373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03827234
eigenvalues EBANDS = -1104.18755408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.60013177 eV
energy without entropy = 1446.56185942 energy(sigma->0) = 1446.58737432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222568E+04 (-0.1147552E+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 = 13618.72809818
-Hartree energ DENC = -19137.51582060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68718373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02376800
eigenvalues EBANDS = -2326.74091079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.03227071 eV
energy without entropy = 224.00850271 energy(sigma->0) = 224.02434804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869333E+03 (-0.5835625E+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 = 13618.72809818
-Hartree energ DENC = -19137.51582060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68718373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02814887
eigenvalues EBANDS = -2913.67855798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.90099561 eV
energy without entropy = -362.92914448 energy(sigma->0) = -362.91037857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7063533E+02 (-0.7036050E+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 = 13618.72809818
-Hartree energ DENC = -19137.51582060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68718373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929684
eigenvalues EBANDS = -2984.32503110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.53632075 eV
energy without entropy = -433.57561759 energy(sigma->0) = -433.54941970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1581196E+01 (-0.1578600E+01)
number of electron 183.9999915 magnetization
augmentation part 8.2867275 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19137.51582060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68718373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945824
eigenvalues EBANDS = -2985.90638827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11751653 eV
energy without entropy = -435.15697477 energy(sigma->0) = -435.13066928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599946E+02 (-0.1484419E+02)
number of electron 183.9999930 magnetization
augmentation part 6.3913156 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19566.40096567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00537390
PAW double counting = 10120.87588151 -9975.38515646
entropy T*S EENTRO = 0.04806665
eigenvalues EBANDS = -2531.23106078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.11805707 eV
energy without entropy = -389.16612372 energy(sigma->0) = -389.13407929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3484309E+01 (-0.1345475E+01)
number of electron 183.9999929 magnetization
augmentation part 6.0994152 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19709.15556105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22855228
PAW double counting = 15011.17057987 -14866.39882789
entropy T*S EENTRO = 0.02804386
eigenvalues EBANDS = -2392.47633882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63374797 eV
energy without entropy = -385.66179183 energy(sigma->0) = -385.64309592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1480776E+01 (-0.2139852E+00)
number of electron 183.9999927 magnetization
augmentation part 6.1966410 magnetization
Broyden mixing:
rms(total) = 0.43222E+00 rms(broyden)= 0.43214E+00
rms(prec ) = 0.45188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2748 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19782.35916834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.22668998
PAW double counting = 17230.25859335 -17085.69695931
entropy T*S EENTRO = 0.03870077
eigenvalues EBANDS = -2321.59063247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15297225 eV
energy without entropy = -384.19167302 energy(sigma->0) = -384.16587251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5454285E+00 (-0.1733690E+00)
number of electron 183.9999929 magnetization
augmentation part 6.1674806 magnetization
Broyden mixing:
rms(total) = 0.13482E+00 rms(broyden)= 0.13466E+00
rms(prec ) = 0.15323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2925 1.0809 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19865.23644399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44126410
PAW double counting = 18915.05149257 -18770.80079169
entropy T*S EENTRO = 0.02188011
eigenvalues EBANDS = -2242.05474867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60754378 eV
energy without entropy = -383.62942389 energy(sigma->0) = -383.61483715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7415083E-01 (-0.2275041E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1594332 magnetization
Broyden mixing:
rms(total) = 0.99481E-01 rms(broyden)= 0.99336E-01
rms(prec ) = 0.11615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.3062 1.1082 1.0190 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19881.49735524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86561831
PAW double counting = 18975.92717842 -18831.64533706
entropy T*S EENTRO = 0.03487320
eigenvalues EBANDS = -2226.18817436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53339295 eV
energy without entropy = -383.56826615 energy(sigma->0) = -383.54501735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1911778E-01 (-0.2512628E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1547311 magnetization
Broyden mixing:
rms(total) = 0.10010E+00 rms(broyden)= 0.99928E-01
rms(prec ) = 0.11772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.2440 1.3194 1.1010 1.1010 0.9177 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19891.22403752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08125583
PAW double counting = 18996.08967981 -18851.77956412
entropy T*S EENTRO = 0.04091718
eigenvalues EBANDS = -2216.69233013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51427517 eV
energy without entropy = -383.55519235 energy(sigma->0) = -383.52791423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2014225E-01 (-0.2954469E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1589888 magnetization
Broyden mixing:
rms(total) = 0.96260E-01 rms(broyden)= 0.95982E-01
rms(prec ) = 0.10976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.1172 1.7967 1.0603 1.0603 0.7346 0.7346 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19904.81109124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28816970
PAW double counting = 18977.18653827 -18832.82158936
entropy T*S EENTRO = 0.04394404
eigenvalues EBANDS = -2203.34990811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49413292 eV
energy without entropy = -383.53807696 energy(sigma->0) = -383.50878093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1928321E-01 (-0.1834459E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1542361 magnetization
Broyden mixing:
rms(total) = 0.69686E-01 rms(broyden)= 0.69390E-01
rms(prec ) = 0.82477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.1228 2.1228 1.0924 1.0924 0.7786 0.7786 0.4180 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19913.98995759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46229613
PAW double counting = 18971.50664451 -18827.12096514
entropy T*S EENTRO = 0.04567651
eigenvalues EBANDS = -2194.34834791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47484971 eV
energy without entropy = -383.52052622 energy(sigma->0) = -383.49007521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1198435E-01 (-0.1997084E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1528578 magnetization
Broyden mixing:
rms(total) = 0.41942E-01 rms(broyden)= 0.41782E-01
rms(prec ) = 0.52363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.6227 2.6227 1.0882 1.0882 0.9215 0.9215 0.8448 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19925.99358592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66558413
PAW double counting = 18966.17695780 -18821.76367293
entropy T*S EENTRO = 0.04362965
eigenvalues EBANDS = -2182.56158187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46286535 eV
energy without entropy = -383.50649500 energy(sigma->0) = -383.47740857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3307132E-02 (-0.2145889E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1498441 magnetization
Broyden mixing:
rms(total) = 0.28929E-01 rms(broyden)= 0.28790E-01
rms(prec ) = 0.35794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.9172 2.5964 1.1254 1.1254 1.0605 0.9018 0.9018 0.5489 0.4092 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19944.85679684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94338254
PAW double counting = 18940.32963211 -18795.87788237
entropy T*S EENTRO = 0.04439878
eigenvalues EBANDS = -2164.01209623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45955822 eV
energy without entropy = -383.50395701 energy(sigma->0) = -383.47435782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4505738E-02 (-0.8640995E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1488660 magnetization
Broyden mixing:
rms(total) = 0.17888E-01 rms(broyden)= 0.17855E-01
rms(prec ) = 0.23653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
3.3082 2.5390 1.1443 1.1443 0.9598 0.9598 0.8967 0.8967 0.6566 0.4045
0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19951.52272154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02057790
PAW double counting = 18931.19392979 -18786.73667404
entropy T*S EENTRO = 0.04555174
eigenvalues EBANDS = -2157.43453159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46406396 eV
energy without entropy = -383.50961570 energy(sigma->0) = -383.47924787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7756214E-02 (-0.2594381E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1484006 magnetization
Broyden mixing:
rms(total) = 0.14310E-01 rms(broyden)= 0.14285E-01
rms(prec ) = 0.18625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
3.6867 2.4915 1.2463 1.2463 1.2218 0.9992 0.9992 0.8258 0.8258 0.5614
0.4082 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19958.33134899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07145952
PAW double counting = 18915.30831588 -18770.84327727
entropy T*S EENTRO = 0.04763340
eigenvalues EBANDS = -2150.69440649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47182017 eV
energy without entropy = -383.51945358 energy(sigma->0) = -383.48769797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8944920E-02 (-0.2679452E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1477384 magnetization
Broyden mixing:
rms(total) = 0.11590E-01 rms(broyden)= 0.11556E-01
rms(prec ) = 0.14752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
3.7563 2.5020 1.3736 1.3736 1.0012 1.0012 0.9824 0.9824 0.6970 0.6970
0.5593 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19964.55096836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11582412
PAW double counting = 18908.40119924 -18763.93544244
entropy T*S EENTRO = 0.05032055
eigenvalues EBANDS = -2144.53150198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48076509 eV
energy without entropy = -383.53108564 energy(sigma->0) = -383.49753861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5255264E-02 (-0.2181102E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1478989 magnetization
Broyden mixing:
rms(total) = 0.91431E-02 rms(broyden)= 0.91380E-02
rms(prec ) = 0.11625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
3.9563 2.5800 1.9377 1.3054 1.1187 1.1187 1.0396 1.0396 0.8417 0.8417
0.4081 0.4081 0.5944 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19966.76013674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11891283
PAW double counting = 18907.48423154 -18763.01833379
entropy T*S EENTRO = 0.05076229
eigenvalues EBANDS = -2142.33126027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48602036 eV
energy without entropy = -383.53678265 energy(sigma->0) = -383.50294112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7786315E-02 (-0.3384085E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1473630 magnetization
Broyden mixing:
rms(total) = 0.18415E-01 rms(broyden)= 0.18377E-01
rms(prec ) = 0.20083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
4.3560 2.4867 2.1239 1.2922 0.9724 0.9724 0.9707 0.9707 0.8785 0.8785
0.7414 0.7414 0.5647 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19969.78364618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12591843
PAW double counting = 18909.00666307 -18764.54119566
entropy T*S EENTRO = 0.04924385
eigenvalues EBANDS = -2139.32059396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49380667 eV
energy without entropy = -383.54305052 energy(sigma->0) = -383.51022129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3238733E-03 (-0.2801600E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1480245 magnetization
Broyden mixing:
rms(total) = 0.80181E-02 rms(broyden)= 0.79725E-02
rms(prec ) = 0.92461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
4.7416 2.5230 2.2900 0.9891 0.9891 1.1854 1.0528 1.0528 0.8478 0.8478
0.7894 0.7894 0.4081 0.4081 0.5618 0.5618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19970.78282737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13477234
PAW double counting = 18906.32659521 -18761.85947488
entropy T*S EENTRO = 0.05032825
eigenvalues EBANDS = -2138.33268013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49348280 eV
energy without entropy = -383.54381105 energy(sigma->0) = -383.51025888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2996796E-02 (-0.5527233E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1479039 magnetization
Broyden mixing:
rms(total) = 0.98633E-02 rms(broyden)= 0.98529E-02
rms(prec ) = 0.11420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
5.7306 2.7673 2.4045 1.2995 1.2995 1.1753 0.6799 0.6799 1.0023 1.0023
0.8926 0.8926 0.7573 0.7573 0.5677 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19972.09030698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14098439
PAW double counting = 18906.34283571 -18761.87553764
entropy T*S EENTRO = 0.05068754
eigenvalues EBANDS = -2137.03494640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49647960 eV
energy without entropy = -383.54716713 energy(sigma->0) = -383.51337544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5430399E-02 (-0.1277120E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1474549 magnetization
Broyden mixing:
rms(total) = 0.62604E-02 rms(broyden)= 0.62209E-02
rms(prec ) = 0.70093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
6.3756 2.9770 2.4228 1.4695 1.4695 1.2965 1.0562 1.0562 0.9808 0.9808
0.6709 0.6709 0.7680 0.7680 0.6669 0.5783 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19973.64719790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14022634
PAW double counting = 18909.73379868 -18765.26610051
entropy T*S EENTRO = 0.04972486
eigenvalues EBANDS = -2135.48216524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50190999 eV
energy without entropy = -383.55163486 energy(sigma->0) = -383.51848495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4536737E-02 (-0.3797350E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1472827 magnetization
Broyden mixing:
rms(total) = 0.49266E-02 rms(broyden)= 0.49255E-02
rms(prec ) = 0.53984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
6.9167 3.4047 2.2942 2.1531 1.1842 1.1842 1.0593 1.0593 1.0769 1.0769
0.6590 0.6590 0.7523 0.7523 0.8141 0.4078 0.4078 0.6385 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19974.46310782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13713178
PAW double counting = 18913.28513731 -18768.81711233
entropy T*S EENTRO = 0.04981107
eigenvalues EBANDS = -2134.66811052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50644673 eV
energy without entropy = -383.55625780 energy(sigma->0) = -383.52305042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2141111E-02 (-0.1363615E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1473441 magnetization
Broyden mixing:
rms(total) = 0.22763E-02 rms(broyden)= 0.22646E-02
rms(prec ) = 0.24983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
7.2294 3.4590 2.2726 2.2726 1.3478 1.3478 1.1064 1.1064 0.6652 0.6652
0.8944 0.8944 0.9038 0.9038 0.7334 0.7334 0.7153 0.5719 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19974.80840895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13329400
PAW double counting = 18914.37555556 -18769.90705700
entropy T*S EENTRO = 0.04994139
eigenvalues EBANDS = -2134.32171663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50858784 eV
energy without entropy = -383.55852923 energy(sigma->0) = -383.52523497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9611004E-03 (-0.6103860E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1474949 magnetization
Broyden mixing:
rms(total) = 0.21586E-02 rms(broyden)= 0.21525E-02
rms(prec ) = 0.23773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
7.2583 3.4318 2.2052 2.2052 1.6109 1.6109 1.1033 1.1033 1.0006 1.0006
0.6644 0.6644 0.7686 0.7686 0.8549 0.8549 0.4078 0.4078 0.5730 0.7036
0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19974.90545711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13087267
PAW double counting = 18913.59296436 -18769.12387147
entropy T*S EENTRO = 0.04999290
eigenvalues EBANDS = -2134.22385407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50954894 eV
energy without entropy = -383.55954185 energy(sigma->0) = -383.52621324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8527992E-03 (-0.3115517E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1474520 magnetization
Broyden mixing:
rms(total) = 0.14582E-02 rms(broyden)= 0.14547E-02
rms(prec ) = 0.16492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
7.7902 3.9383 2.5011 2.5011 1.6225 1.2959 1.2959 1.0516 1.0516 1.1455
1.1455 0.6628 0.6628 0.7833 0.7833 0.7906 0.7906 0.8409 0.6921 0.5723
0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19974.95569200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12962467
PAW double counting = 18912.71503956 -18768.24587108
entropy T*S EENTRO = 0.05009158
eigenvalues EBANDS = -2134.17339825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51040174 eV
energy without entropy = -383.56049333 energy(sigma->0) = -383.52709894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8784984E-03 (-0.4661777E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1474894 magnetization
Broyden mixing:
rms(total) = 0.20124E-02 rms(broyden)= 0.20109E-02
rms(prec ) = 0.22169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
7.7960 4.5996 2.5225 2.5225 1.6138 1.4218 1.4218 1.1513 1.1513 0.6647
0.6647 0.9519 0.9519 0.8941 0.8941 0.7654 0.7654 0.8517 0.8517 0.4078
0.4078 0.5720 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.04777928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12790449
PAW double counting = 18912.82793366 -18768.35873782
entropy T*S EENTRO = 0.05013812
eigenvalues EBANDS = -2134.08054319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51128024 eV
energy without entropy = -383.56141836 energy(sigma->0) = -383.52799295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2407673E-03 (-0.1210116E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1474255 magnetization
Broyden mixing:
rms(total) = 0.96332E-03 rms(broyden)= 0.96175E-03
rms(prec ) = 0.10597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
8.2016 4.8777 2.6331 2.6331 1.7837 1.7837 1.4994 0.6639 0.6639 1.0180
1.0180 1.1037 1.1037 1.0353 1.0353 0.8574 0.8574 0.7752 0.7752 0.4078
0.4078 0.7688 0.5720 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.07108097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12778132
PAW double counting = 18913.44624631 -18768.97735523
entropy T*S EENTRO = 0.05004923
eigenvalues EBANDS = -2134.05696546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51152101 eV
energy without entropy = -383.56157024 energy(sigma->0) = -383.52820408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2368925E-03 (-0.3634399E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1473549 magnetization
Broyden mixing:
rms(total) = 0.81055E-03 rms(broyden)= 0.80479E-03
rms(prec ) = 0.88057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
8.1895 5.1087 2.6907 2.6907 1.9339 1.7824 1.7824 0.6639 0.6639 0.9985
0.9985 1.1108 1.1108 1.0471 1.0471 0.8467 0.8467 0.7646 0.7646 0.4078
0.4078 0.8044 0.8044 0.5721 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.11661571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12765828
PAW double counting = 18913.54242493 -18769.07369115
entropy T*S EENTRO = 0.04992433
eigenvalues EBANDS = -2134.01126235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51175790 eV
energy without entropy = -383.56168223 energy(sigma->0) = -383.52839934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8295647E-04 (-0.7426794E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1473534 magnetization
Broyden mixing:
rms(total) = 0.36171E-03 rms(broyden)= 0.36085E-03
rms(prec ) = 0.38717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
8.4266 5.3234 2.7439 2.7439 1.9737 1.6903 1.6903 1.2797 1.0877 1.0877
0.6639 0.6639 1.0837 1.0837 0.7717 0.7717 0.8225 0.8225 0.9649 0.9649
0.4078 0.4078 0.8155 0.8155 0.5720 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.13128769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12773229
PAW double counting = 18913.35917298 -18768.89042416
entropy T*S EENTRO = 0.04999053
eigenvalues EBANDS = -2133.99682859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51184086 eV
energy without entropy = -383.56183139 energy(sigma->0) = -383.52850437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4556763E-04 (-0.2387519E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1473640 magnetization
Broyden mixing:
rms(total) = 0.36114E-03 rms(broyden)= 0.36076E-03
rms(prec ) = 0.39418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
8.5674 5.6782 3.0863 2.5962 2.0458 1.4394 1.4394 1.4495 1.2207 1.2207
0.6639 0.6639 1.0415 1.0415 1.0288 1.0288 0.8315 0.8315 0.7703 0.7703
0.4078 0.4078 0.9219 0.8060 0.8060 0.5721 0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.13918410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12749843
PAW double counting = 18913.27923147 -18768.81045810
entropy T*S EENTRO = 0.04998588
eigenvalues EBANDS = -2133.98876379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51188642 eV
energy without entropy = -383.56187231 energy(sigma->0) = -383.52854838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3167825E-04 (-0.9917772E-07)
number of electron 183.9999929 magnetization
augmentation part 6.1473720 magnetization
Broyden mixing:
rms(total) = 0.30890E-03 rms(broyden)= 0.30865E-03
rms(prec ) = 0.33810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
8.6779 5.9617 3.2313 2.3746 2.1460 1.9630 1.6010 1.6010 1.3410 1.3410
0.6639 0.6639 1.0458 1.0458 1.1676 1.1676 0.7704 0.7704 0.8326 0.8326
0.4078 0.4078 0.9003 0.9003 0.7852 0.7852 0.5720 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.14378788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12742537
PAW double counting = 18913.24453323 -18768.77575170
entropy T*S EENTRO = 0.04996894
eigenvalues EBANDS = -2133.98410983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51191810 eV
energy without entropy = -383.56188704 energy(sigma->0) = -383.52857441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3275969E-04 (-0.1126800E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1473782 magnetization
Broyden mixing:
rms(total) = 0.29349E-03 rms(broyden)= 0.29325E-03
rms(prec ) = 0.32196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
8.7770 6.4183 3.7702 2.4680 2.2192 2.2192 1.5370 1.5370 1.2868 1.2868
1.1514 1.1514 1.0829 1.0829 0.6639 0.6639 0.9847 0.9847 0.7696 0.7696
0.8361 0.8361 0.4078 0.4078 0.8208 0.8208 0.7884 0.5720 0.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.14961118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12745152
PAW double counting = 18913.22734266 -18768.75854860
entropy T*S EENTRO = 0.04996519
eigenvalues EBANDS = -2133.97835423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51195086 eV
energy without entropy = -383.56191605 energy(sigma->0) = -383.52860592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1775657E-04 (-0.1227597E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1473766 magnetization
Broyden mixing:
rms(total) = 0.11851E-03 rms(broyden)= 0.11769E-03
rms(prec ) = 0.12936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
8.7799 6.5359 3.8519 2.4541 2.4541 2.0703 1.6013 1.6013 1.2564 1.2564
0.6639 0.6639 0.9982 0.9982 1.1163 1.1163 1.0966 1.0966 0.7691 0.7691
0.8337 0.8337 0.4078 0.4078 0.8941 0.8941 0.5720 0.7431 0.7431 0.6611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.15470844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12750401
PAW double counting = 18913.16109108 -18768.69228315
entropy T*S EENTRO = 0.04998649
eigenvalues EBANDS = -2133.97336238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51196862 eV
energy without entropy = -383.56195510 energy(sigma->0) = -383.52863078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2987164E-05 (-0.4542755E-07)
number of electron 183.9999929 magnetization
augmentation part 6.1473766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13618.72809818
-Hartree energ DENC = -19975.15580305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12749996
PAW double counting = 18913.15346588 -18768.68465154
entropy T*S EENTRO = 0.04999186
eigenvalues EBANDS = -2133.97227850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51197160 eV
energy without entropy = -383.56196347 energy(sigma->0) = -383.52863556
--------------------------------------------------------------------------------------------------------
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 -57.5933 2 -57.4362 3 -57.9719 4 -57.6480 5 -57.5561
6 -58.0245 7 -93.0787 8 -93.5295 9 -93.0649 10 -92.7996
11 -92.7885 12 -93.1663 13 -93.5761 14 -93.1407 15 -92.8393
16 -92.8065 17 -79.3798 18 -79.7244 19 -80.4373 20 -80.2516
21 -79.4883 22 -79.8092 23 -80.5005 24 -80.2950 25 -71.9889
26 -72.2444 27 -72.2605 28 -71.9539 29 -72.1687 30 -72.3479
31 -41.7064 32 -41.6135 33 -43.4189 34 -41.2311 35 -41.1878
36 -41.2890 37 -41.7681 38 -41.8046 39 -41.7408 40 -44.7579
41 -44.6932 42 -39.7636 43 -39.7355 44 -39.6969 45 -39.7754
46 -39.7356 47 -39.8172 48 -42.9361 49 -42.9520 50 -42.9284
51 -42.9738 52 -41.7660 53 -41.6760 54 -43.5308 55 -41.3617
56 -41.2984 57 -41.4300 58 -41.8195 59 -41.8499 60 -41.7975
61 -44.8258 62 -44.7361 63 -39.9233 64 -39.8532 65 -39.8609
66 -39.8436 67 -39.7584 68 -39.8147 69 -42.9233 70 -42.9321
71 -43.0524 72 -43.0662
E-fermi : -5.1990 XC(G=0): -1.0415 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0628 2.00000
2 -25.0119 2.00000
3 -24.5125 2.00000
4 -24.4554 2.00000
5 -24.1500 2.00000
6 -24.0739 2.00000
7 -23.6406 2.00000
8 -23.5413 2.00000
9 -20.5327 2.00000
10 -20.5157 2.00000
11 -20.3483 2.00000
12 -20.3296 2.00000
13 -19.5646 2.00000
14 -19.5456 2.00000
15 -17.2948 2.00000
16 -17.2339 2.00000
17 -16.7945 2.00000
18 -16.7070 2.00000
19 -16.3840 2.00000
20 -16.2840 2.00000
21 -13.7115 2.00000
22 -13.5993 2.00000
23 -13.3710 2.00000
24 -13.2371 2.00000
25 -12.8161 2.00000
26 -12.7785 2.00000
27 -12.5612 2.00000
28 -12.5162 2.00000
29 -12.2671 2.00000
30 -12.1418 2.00000
31 -11.7046 2.00000
32 -11.6305 2.00000
33 -11.4572 2.00000
34 -11.3700 2.00000
35 -11.3271 2.00000
36 -11.3214 2.00000
37 -10.5663 2.00000
38 -10.5240 2.00000
39 -10.2435 2.00000
40 -10.1805 2.00000
41 -10.0060 2.00000
42 -9.9294 2.00000
43 -9.8519 2.00000
44 -9.7887 2.00000
45 -9.6641 2.00000
46 -9.6296 2.00000
47 -9.5603 2.00000
48 -9.4836 2.00000
49 -9.4590 2.00000
50 -9.3918 2.00000
51 -9.2698 2.00000
52 -9.1661 2.00000
53 -9.1629 2.00000
54 -9.1012 2.00000
55 -9.0860 2.00000
56 -8.9562 2.00000
57 -8.7980 2.00000
58 -8.7290 2.00000
59 -8.6532 2.00000
60 -8.6386 2.00000
61 -8.4757 2.00000
62 -8.4541 2.00000
63 -8.2264 2.00000
64 -8.2030 2.00000
65 -8.1071 2.00000
66 -8.0796 2.00000
67 -7.9352 2.00000
68 -7.9298 2.00000
69 -7.8622 2.00000
70 -7.7964 2.00000
71 -7.5343 2.00000
72 -7.4757 2.00000
73 -7.4265 2.00000
74 -7.3586 2.00000
75 -7.2027 2.00000
76 -7.1023 2.00000
77 -7.0837 2.00000
78 -7.0527 2.00000
79 -6.8745 2.00000
80 -6.8649 2.00000
81 -6.7656 2.00000
82 -6.7385 2.00000
83 -6.7044 2.00000
84 -6.5755 2.00000
85 -6.1034 2.00000
86 -6.0394 2.00000
87 -5.9641 2.00000
88 -5.9044 2.00001
89 -5.4089 2.05905
90 -5.4068 2.05740
91 -5.3560 1.97214
92 -5.3367 1.91141
93 -0.8351 -0.00000
94 -0.7700 -0.00000
95 -0.3756 -0.00000
96 -0.3597 -0.00000
97 -0.2128 -0.00000
98 -0.1123 -0.00000
99 -0.0749 -0.00000
100 -0.0476 -0.00000
101 0.1353 0.00000
102 0.2298 0.00000
103 0.2811 0.00000
104 0.3298 0.00000
105 0.3656 0.00000
106 0.4081 0.00000
107 0.5026 0.00000
108 0.5168 0.00000
109 0.5355 0.00000
110 0.5912 0.00000
111 0.6309 0.00000
112 0.6589 0.00000
113 0.6685 0.00000
114 0.6951 0.00000
115 0.7478 0.00000
116 0.7523 0.00000
117 0.7943 0.00000
118 0.8139 0.00000
119 0.8251 0.00000
120 0.8406 0.00000
121 0.9038 0.00000
122 0.9093 0.00000
123 0.9247 0.00000
124 1.0184 0.00000
125 1.0488 0.00000
126 1.0796 0.00000
127 1.0997 0.00000
128 1.1113 0.00000
129 1.1364 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5084.67245 3455.82071 5078.22209 573.07017 -452.69696 1362.66417
Hartree 7088.06235 5582.16795 7304.93427 474.96631 -379.51851 1321.99314
E(xc) -723.79941 -724.01010 -723.83153 0.28080 -0.29676 -0.12313
Local -14164.52407-11027.11945-14350.07046 -1039.96024 810.62440 -2686.51074
n-local -65.28087 -63.00677 -64.62593 0.02575 -0.29922 -1.17466
augment 10.96185 10.21679 10.06686 -0.36912 1.46661 -0.06097
Kinetic 2745.83832 2742.03988 2721.18126 -7.84618 20.64296 3.21136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3066411 -11.1282497 -11.3606902 0.1674851 -0.0774742 -0.0008329
in kB -2.0128049 -1.9810477 -2.0224267 0.0298156 -0.0137919 -0.0001483
external PRESSURE = -2.0054264 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
-----------------------------------------------------------------------------------------------
0.921E+02 -.308E+02 -.107E+03 -.910E+02 0.294E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.458E-04 -.291E-04 0.141E-03
0.507E+02 0.182E+03 0.273E+02 -.504E+02 -.179E+03 -.270E+02 -.304E+00 -.301E+01 -.268E+00 0.198E-04 -.112E-03 0.226E-04
0.148E+03 0.112E+03 0.248E+02 -.147E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.240E+00 -.574E-04 -.296E-05 0.144E-04
-.121E+03 -.272E+02 -.104E+03 0.119E+03 0.273E+02 0.102E+03 0.267E+01 -.184E+00 0.258E+01 0.454E-04 -.361E-04 -.386E-05
0.933E+02 -.508E+02 -.835E+02 -.905E+02 0.503E+02 0.822E+02 -.285E+01 0.519E+00 0.125E+01 0.119E-03 0.333E-04 0.874E-04
0.573E+02 -.146E+03 -.630E+02 -.551E+02 0.145E+03 0.617E+02 -.221E+01 0.167E+01 0.126E+01 0.184E-04 0.392E-04 0.959E-04
0.770E+02 0.548E+02 -.155E+01 -.792E+02 -.566E+02 -.196E-01 0.216E+01 0.181E+01 0.158E+01 0.214E-04 -.427E-04 0.931E-04
0.111E+03 0.230E+02 -.221E+02 -.111E+03 -.259E+02 0.237E+02 0.144E+00 0.287E+01 -.162E+01 -.421E-04 -.778E-04 0.547E-04
-.341E+02 -.159E+03 0.258E+02 0.357E+02 0.161E+03 -.270E+02 -.163E+01 -.244E+01 0.118E+01 -.268E-03 -.240E-03 0.246E-03
-.655E+02 0.934E+02 0.719E+02 0.672E+02 -.944E+02 -.728E+02 -.164E+01 0.996E+00 0.863E+00 -.469E-03 -.661E-03 0.364E-04
0.658E+01 0.161E+03 -.737E+02 -.676E+01 -.163E+03 0.751E+02 0.179E+00 0.217E+01 -.139E+01 -.333E-03 0.167E-03 0.412E-03
-.210E+02 -.471E+02 -.464E+02 0.192E+02 0.498E+02 0.467E+02 0.180E+01 -.277E+01 -.376E+00 0.142E-03 -.151E-03 -.940E-04
-.361E+02 -.862E+02 -.565E+02 0.340E+02 0.858E+02 0.591E+02 0.210E+01 0.418E+00 -.261E+01 -.952E-05 -.170E-05 -.224E-05
-.199E+03 0.100E+03 0.503E+02 0.201E+03 -.102E+03 -.518E+02 -.197E+01 0.221E+01 0.147E+01 -.270E-05 -.299E-03 -.455E-03
0.622E+02 0.942E+02 0.858E+02 -.640E+02 -.945E+02 -.874E+02 0.180E+01 0.307E+00 0.158E+01 0.730E-03 -.785E-03 -.276E-03
0.856E+02 0.106E+03 -.965E+02 -.870E+02 -.106E+03 0.985E+02 0.140E+01 0.200E+00 -.198E+01 -.560E-03 -.343E-03 -.134E-02
-.955E+02 -.656E+02 0.259E+03 0.132E+03 0.631E+02 -.270E+03 -.361E+02 0.249E+01 0.104E+02 -.171E-04 -.941E-04 -.129E-03
0.635E+02 -.558E+02 -.104E+03 -.705E+02 0.529E+02 0.122E+03 0.695E+01 0.285E+01 -.177E+02 -.889E-04 -.141E-03 0.273E-03
0.563E+02 -.111E+03 0.242E+03 -.225E+02 0.102E+03 -.241E+03 -.337E+02 0.875E+01 -.169E+01 -.896E-04 -.679E-04 -.120E-03
0.225E+03 -.228E+03 -.515E+02 -.209E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 -.125E-03 -.158E-03 0.166E-03
-.154E+02 0.276E+02 0.287E+03 0.215E+00 -.564E+02 -.306E+03 0.152E+02 0.288E+02 0.187E+02 0.248E-03 -.202E-03 -.129E-03
-.188E+03 0.456E+02 -.824E+02 0.194E+03 -.438E+02 0.972E+02 -.527E+01 -.181E+01 -.147E+02 0.138E-03 -.236E-03 -.464E-03
-.767E+02 -.115E+03 0.248E+03 0.660E+02 0.822E+02 -.254E+03 0.108E+02 0.327E+02 0.559E+01 0.913E-04 -.702E-04 -.173E-03
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-.223E+02 0.484E+02 -.593E+01 0.222E+02 -.501E+02 0.627E+01 0.103E+00 0.165E+01 -.342E+00 -.652E-03 -.392E-03 0.396E-03
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0.156E+01 0.677E+02 0.277E+02 0.170E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.195E-05 -.163E-04 -.116E-04
0.628E+02 -.601E+02 0.932E+02 -.674E+02 0.641E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 -.300E-04 0.812E-05 -.546E-04
0.112E+03 0.328E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.735E+01 0.187E+01 -.337E+01 -.698E-04 -.282E-04 0.559E-04
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0.577E+01 -.624E+02 -.269E+02 -.583E+01 0.648E+02 0.288E+02 0.597E-01 -.244E+01 -.189E+01 -.742E-04 -.211E-04 0.665E-04
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0.241E+02 0.595E+02 -.143E+01 -.261E+02 -.615E+02 0.185E+00 0.194E+01 0.205E+01 0.125E+01 -.882E-05 0.161E-04 0.642E-04
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0.845E+02 -.192E+02 -.258E+02 -.912E+02 0.215E+02 0.247E+02 0.675E+01 -.224E+01 0.112E+01 0.222E-03 -.932E-04 0.802E-04
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-.189E+02 -.984E+01 -.855E+02 0.184E+02 0.994E+01 0.907E+02 0.553E+00 -.102E+00 -.523E+01 0.399E-05 0.114E-04 0.152E-04
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-.344E+02 -.620E+02 0.739E+02 0.374E+02 0.689E+02 -.768E+02 -.297E+01 -.689E+01 0.288E+01 0.205E-04 -.464E-04 -.120E-04
0.171E+02 -.299E+01 -.794E+02 -.171E+02 0.200E+01 0.846E+02 0.236E-01 0.998E+00 -.528E+01 -.236E-05 0.313E-04 0.193E-05
0.486E+02 0.257E+02 0.863E+01 -.519E+02 -.293E+02 -.110E+02 0.326E+01 0.363E+01 0.232E+01 0.637E-04 -.104E-04 0.447E-04
0.434E+02 -.623E+02 -.880E+01 -.456E+02 0.672E+02 0.803E+01 0.214E+01 -.482E+01 0.776E+00 0.309E-04 0.661E-05 0.429E-04
0.117E+02 -.814E+02 0.139E+02 -.118E+02 0.863E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 0.445E-05 -.212E-04 0.287E-04
0.496E+01 -.348E+02 -.733E+02 -.473E+01 0.353E+02 0.786E+02 -.231E+00 -.558E+00 -.533E+01 0.240E-06 0.681E-05 0.182E-04
0.629E+02 -.135E+02 -.331E+00 -.677E+02 0.112E+02 -.774E+00 0.474E+01 0.232E+01 0.111E+01 0.271E-04 0.199E-04 0.292E-04
-.347E+02 -.885E+02 0.865E+02 0.368E+02 0.947E+02 -.916E+02 -.206E+01 -.627E+01 0.505E+01 0.691E-05 -.199E-04 -.230E-04
-.363E+02 -.900E+02 -.710E+02 0.366E+02 0.961E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.841E-05 0.105E-04 0.360E-04
-.448E+02 0.147E+02 0.509E+02 0.455E+02 -.149E+02 -.539E+02 -.726E+00 0.156E+00 0.298E+01 -.105E-04 -.111E-03 0.399E-05
-.697E+02 0.254E+02 -.191E+02 0.722E+02 -.262E+02 0.208E+02 -.244E+01 0.842E+00 -.171E+01 0.278E-04 -.507E-04 -.143E-03
0.388E+02 0.417E+02 -.707E+00 -.415E+02 -.430E+02 0.169E+01 0.262E+01 0.134E+01 -.983E+00 0.178E-03 -.427E-04 -.910E-04
0.881E+01 0.781E-01 0.510E+02 -.935E+01 0.171E+01 -.535E+02 0.538E+00 -.179E+01 0.249E+01 0.119E-03 -.182E-03 0.880E-04
0.404E+02 -.397E+01 -.256E+02 -.427E+02 0.599E+01 0.258E+02 0.231E+01 -.201E+01 -.195E+00 -.853E-04 -.280E-05 -.125E-03
0.201E+02 0.557E+02 -.244E+02 -.212E+02 -.586E+02 0.247E+02 0.110E+01 0.286E+01 -.390E+00 -.359E-04 -.948E-04 -.188E-03
-.268E+02 -.582E+02 -.544E+02 0.281E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.167E+01 0.144E-03 0.595E-03 0.741E-04
-.745E+02 0.569E+02 -.443E+02 0.801E+02 -.611E+02 0.458E+02 -.567E+01 0.415E+01 -.147E+01 0.521E-03 -.364E-03 0.196E-04
-.692E+02 0.112E+02 0.645E+02 0.744E+02 -.963E+01 -.693E+02 -.515E+01 -.153E+01 0.478E+01 -.362E-03 -.104E-03 0.353E-03
-.341E+02 0.825E+02 -.332E+02 0.361E+02 -.879E+02 0.375E+02 -.195E+01 0.538E+01 -.431E+01 -.146E-03 0.394E-03 -.320E-03
-----------------------------------------------------------------------------------------------
0.390E+02 -.583E+02 -.318E+02 0.355E-13 -.142E-12 0.561E-12 -.390E+02 0.583E+02 0.318E+02 -.122E-03 -.567E-02 -.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.99806 10.59286 4.52244 -0.003847 0.000440 0.003149
7.55703 7.98959 3.78953 -0.004235 0.008574 0.000836
3.65108 9.16881 3.04118 -0.002930 0.002349 0.005669
19.80785 12.72322 7.66815 0.003292 -0.005376 -0.002623
16.91007 11.56929 7.68453 -0.004323 -0.000213 0.001808
18.30957 15.46497 7.66585 0.004034 0.006925 0.006505
7.61629 9.85356 3.89468 -0.009238 0.001437 0.005157
4.59687 10.76336 3.30790 -0.004461 -0.001331 -0.007883
10.35959 10.83711 5.03568 0.004289 0.012368 0.000979
13.03543 9.54848 5.04772 0.005196 -0.001430 0.004080
10.79040 8.49524 6.90220 -0.000745 0.001939 -0.007589
18.62307 11.44640 6.94912 -0.008533 0.000786 -0.006743
19.73681 14.45594 6.99512 0.021729 -0.003382 0.000405
19.53245 8.39407 6.89482 0.003629 0.017334 -0.000383
17.58566 6.36625 5.83893 -0.007841 -0.014537 -0.005033
17.43276 7.28432 8.76445 0.009569 0.001901 -0.010146
7.99501 10.51784 2.42859 -0.009895 0.000772 -0.003479
8.81461 10.25891 4.95997 0.015913 -0.006032 -0.004025
5.33198 11.27922 1.89333 -0.000588 -0.002408 -0.000408
3.53652 11.98673 3.71032 -0.002627 -0.004465 0.009748
18.55510 11.61198 5.30442 0.000694 -0.007185 0.003455
19.21363 9.95122 7.31318 0.011632 -0.012643 0.003386
19.60720 14.24130 5.33836 0.004552 -0.002232 -0.009607
21.16621 15.28308 7.23028 -0.006181 0.003632 0.000929
11.40197 9.57897 5.66021 0.008508 0.002085 -0.002277
9.91700 9.25191 8.18329 0.004586 -0.003482 0.004039
13.69459 11.14316 5.14051 0.022617 -0.003941 -0.009219
18.17236 7.35014 7.16654 -0.004181 -0.001215 0.011601
18.48856 7.65931 10.06837 -0.006670 0.002711 0.003824
18.63719 5.11231 5.28002 -0.009098 -0.006106 0.004973
5.64950 10.02101 5.40005 0.003351 0.000751 -0.009342
6.23247 11.60964 4.88548 0.005758 0.000529 -0.006362
7.22753 10.91756 1.96747 0.005441 0.001919 -0.004669
7.40236 7.53093 4.77786 -0.000168 -0.004537 -0.007234
8.50880 7.61016 3.38757 -0.001004 -0.008282 0.004801
6.75374 7.64768 3.11884 0.002409 0.002301 0.006904
2.85541 9.29203 2.29045 0.000304 0.005151 -0.000916
3.18509 8.81351 3.97374 -0.002472 0.001703 0.002714
4.32331 8.37284 2.68678 -0.000549 -0.002134 -0.000257
4.77766 11.74146 1.24472 -0.000197 -0.001764 0.007054
2.68521 11.73918 4.10195 0.006010 -0.001353 0.000710
10.85154 11.23688 3.68666 -0.003316 -0.002411 0.016322
10.32565 12.01483 5.95204 0.000380 -0.012138 -0.009151
13.75573 8.49989 5.83696 -0.008231 0.003472 -0.009797
13.09843 9.20197 3.59544 -0.001757 0.001174 0.007609
9.84584 7.51184 6.29832 0.003929 0.003706 0.000353
11.97442 7.81055 7.49196 0.000160 -0.000971 -0.002570
8.96831 9.58111 8.01929 -0.001081 0.001461 0.001261
10.39773 9.85920 8.84379 -0.011708 -0.001626 -0.007291
14.38034 11.44144 4.44958 -0.012386 -0.002991 0.019814
13.86908 11.58563 6.03995 0.014649 0.005738 0.002122
19.68366 12.75402 8.76428 0.005271 0.001432 0.001699
20.82967 12.34672 7.48124 -0.002730 0.012111 0.000674
18.92408 12.45923 4.97739 -0.000274 0.004816 -0.004575
16.91549 11.36979 8.76674 -0.011665 0.002741 -0.000949
16.24765 10.83038 7.20789 -0.010727 0.004243 0.003262
16.47745 12.56877 7.52229 -0.006060 -0.008783 0.000006
18.28719 16.47375 7.22527 -0.001070 -0.001263 -0.001405
18.37151 15.57546 8.75981 -0.000859 0.001917 0.004880
17.34772 14.98161 7.43784 -0.002681 0.002230 0.001669
19.84875 14.98880 4.76906 0.003282 0.004397 -0.005376
21.17608 15.98409 7.89952 0.000081 0.000308 -0.002055
19.87883 8.29274 5.44385 0.000317 -0.000242 -0.001348
20.70775 7.98635 7.71658 0.005708 -0.002346 0.006457
16.33257 5.72552 6.33230 0.002302 0.007524 -0.003290
17.34098 7.22322 4.64528 -0.001977 0.001291 -0.000645
16.31709 8.27212 8.85683 -0.008685 -0.001855 0.002115
16.91607 5.89629 8.93972 0.001725 -0.010475 0.000163
18.68614 8.63114 10.29282 -0.001940 -0.000786 -0.004158
19.29897 7.07714 10.26472 0.005258 -0.000030 0.004251
19.37579 5.33329 4.61632 -0.000835 0.003039 -0.007624
18.92388 4.35674 5.89879 -0.008810 0.002755 -0.006951
-----------------------------------------------------------------------------------
total drift: -0.004342 -0.035347 0.000511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5119716049 eV
energy without entropy= -383.5619634682 energy(sigma->0) = -383.52863556
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 162.199
User time (sec): 135.873
System time (sec): 26.326
Elapsed time (sec): 163.646
Maximum memory used (kb): 1305480.
Average memory used (kb): N/A
Minor page faults: 297098
Major page faults: 1
Voluntary context switches: 7363