./iterations/neb0_image06_iter6_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 23:30:28
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.549 0.581 0.489- 55 1.09 56 1.09 57 1.11 12 1.86
6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.72 25 1.73
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.575 0.439- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.501 0.462- 12 1.64 14 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.471 0.554 0.366- 51 1.02 50 1.03 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73
30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.03
51 0.477 0.577 0.426- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.548 0.572 0.560- 5 1.09
56 0.527 0.544 0.457- 5 1.09
57 0.534 0.631 0.476- 5 1.11
58 0.594 0.827 0.457- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.416 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215462310 0.526808870 0.326651340
0.267442490 0.396648860 0.277810330
0.137226770 0.455579920 0.227906370
0.644753940 0.638987810 0.485961460
0.548963990 0.581376630 0.488565140
0.594787150 0.776136480 0.485876600
0.269411230 0.489825540 0.284854950
0.168770810 0.535280870 0.245642740
0.360903860 0.538998410 0.360929900
0.449568330 0.474413220 0.361072300
0.375163120 0.422015500 0.485505160
0.605389630 0.575234860 0.438505530
0.642397020 0.725664160 0.441190160
0.635482290 0.422450830 0.434392460
0.570761540 0.320882740 0.364026740
0.565291900 0.367039530 0.558406320
0.282006390 0.522957200 0.187045490
0.309395820 0.510141740 0.355782210
0.193281810 0.561156840 0.151406240
0.133425970 0.596390750 0.272575890
0.602834470 0.583433220 0.328420330
0.624930780 0.500524430 0.462400530
0.638080170 0.714869150 0.330662900
0.689935500 0.767011220 0.456861340
0.395653830 0.476103680 0.402518550
0.346107560 0.459698110 0.570717850
0.470785710 0.554108680 0.366260080
0.590269240 0.370489320 0.453008540
0.600841890 0.385844930 0.646076140
0.605647870 0.258488700 0.326798140
0.203865300 0.498197300 0.385126720
0.223309230 0.577626020 0.350834510
0.256471410 0.543026380 0.156303110
0.262289120 0.373670450 0.343659150
0.299166450 0.377618760 0.251043380
0.240670230 0.379534180 0.233126990
0.110716970 0.461766950 0.177857610
0.121703280 0.437827950 0.290101060
0.159650330 0.415780650 0.204291800
0.174790600 0.584215370 0.108179040
0.105050160 0.584083200 0.298652240
0.377244050 0.558997530 0.271035460
0.359732990 0.597851460 0.421931790
0.474089310 0.422293060 0.414241600
0.452189470 0.457167420 0.264882060
0.343750590 0.372746480 0.445050800
0.414702580 0.387659800 0.524589740
0.314501600 0.476197640 0.559784620
0.362096850 0.490087690 0.614690240
0.494797520 0.569225750 0.321934430
0.476867390 0.576565680 0.426230810
0.640581670 0.640550370 0.559084780
0.678797470 0.620251600 0.473578060
0.615272240 0.625856370 0.306632660
0.548483050 0.571502630 0.559799420
0.527495900 0.544200440 0.456638470
0.533848800 0.631278160 0.476473520
0.594022320 0.826542780 0.456502380
0.596837290 0.781634990 0.558839000
0.562705840 0.751959900 0.470697620
0.646090900 0.752306530 0.292736730
0.690327510 0.802061280 0.501449930
0.647089820 0.417520070 0.337751180
0.674734300 0.402211200 0.489324400
0.528892990 0.289184610 0.396997800
0.562485030 0.364050830 0.284537850
0.528383780 0.416454070 0.565499770
0.548346130 0.297629180 0.570924690
0.607327400 0.434479900 0.661102420
0.627827350 0.356659360 0.659259260
0.630284410 0.269533090 0.282596680
0.615214810 0.220733660 0.368002600
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)
0.21546231 0.52680887 0.32665134
0.26744249 0.39664886 0.27781033
0.13722677 0.45557992 0.22790637
0.64475394 0.63898781 0.48596146
0.54896399 0.58137663 0.48856514
0.59478715 0.77613648 0.48587660
0.26941123 0.48982554 0.28485495
0.16877081 0.53528087 0.24564274
0.36090386 0.53899841 0.36092990
0.44956833 0.47441322 0.36107230
0.37516312 0.42201550 0.48550516
0.60538963 0.57523486 0.43850553
0.64239702 0.72566416 0.44119016
0.63548229 0.42245083 0.43439246
0.57076154 0.32088274 0.36402674
0.56529190 0.36703953 0.55840632
0.28200639 0.52295720 0.18704549
0.30939582 0.51014174 0.35578221
0.19328181 0.56115684 0.15140624
0.13342597 0.59639075 0.27257589
0.60283447 0.58343322 0.32842033
0.62493078 0.50052443 0.46240053
0.63808017 0.71486915 0.33066290
0.68993550 0.76701122 0.45686134
0.39565383 0.47610368 0.40251855
0.34610756 0.45969811 0.57071785
0.47078571 0.55410868 0.36626008
0.59026924 0.37048932 0.45300854
0.60084189 0.38584493 0.64607614
0.60564787 0.25848870 0.32679814
0.20386530 0.49819730 0.38512672
0.22330923 0.57762602 0.35083451
0.25647141 0.54302638 0.15630311
0.26228912 0.37367045 0.34365915
0.29916645 0.37761876 0.25104338
0.24067023 0.37953418 0.23312699
0.11071697 0.46176695 0.17785761
0.12170328 0.43782795 0.29010106
0.15965033 0.41578065 0.20429180
0.17479060 0.58421537 0.10817904
0.10505016 0.58408320 0.29865224
0.37724405 0.55899753 0.27103546
0.35973299 0.59785146 0.42193179
0.47408931 0.42229306 0.41424160
0.45218947 0.45716742 0.26488206
0.34375059 0.37274648 0.44505080
0.41470258 0.38765980 0.52458974
0.31450160 0.47619764 0.55978462
0.36209685 0.49008769 0.61469024
0.49479752 0.56922575 0.32193443
0.47686739 0.57656568 0.42623081
0.64058167 0.64055037 0.55908478
0.67879747 0.62025160 0.47357806
0.61527224 0.62585637 0.30663266
0.54848305 0.57150263 0.55979942
0.52749590 0.54420044 0.45663847
0.53384880 0.63127816 0.47647352
0.59402232 0.82654278 0.45650238
0.59683729 0.78163499 0.55883900
0.56270584 0.75195990 0.47069762
0.64609090 0.75230653 0.29273673
0.69032751 0.80206128 0.50144993
0.64708982 0.41752007 0.33775118
0.67473430 0.40221120 0.48932440
0.52889299 0.28918461 0.39699780
0.56248503 0.36405083 0.28453785
0.52838378 0.41645407 0.56549977
0.54834613 0.29762918 0.57092469
0.60732740 0.43447990 0.66110242
0.62782735 0.35665936 0.65925926
0.63028441 0.26953309 0.28259668
0.61521481 0.22073366 0.36800260
position of ions in cartesian coordinates (Angst):
6.46386930 10.53617740 4.89977010
8.02327470 7.93297720 4.16715495
4.11680310 9.11159840 3.41859555
19.34261820 12.77975620 7.28942190
16.46891970 11.62753260 7.32847710
17.84361450 15.52272960 7.28814900
8.08233690 9.79651080 4.27282425
5.06312430 10.70561740 3.68464110
10.82711580 10.77996820 5.41394850
13.48704990 9.48826440 5.41608450
11.25489360 8.44031000 7.28257740
18.16168890 11.50469720 6.57758295
19.27191060 14.51328320 6.61785240
19.06446870 8.44901660 6.51588690
17.12284620 6.41765480 5.46040110
16.95875700 7.34079060 8.37609480
8.46019170 10.45914400 2.80568235
9.28187460 10.20283480 5.33673315
5.79845430 11.22313680 2.27109360
4.00277910 11.92781500 4.08863835
18.08503410 11.66866440 4.92630495
18.74792340 10.01048860 6.93600795
19.14240510 14.29738300 4.95994350
20.69806500 15.34022440 6.85292010
11.86961490 9.52207360 6.03777825
10.38322680 9.19396220 8.56076775
14.12357130 11.08217360 5.49390120
17.70807720 7.40978640 6.79512810
18.02525670 7.71689860 9.69114210
18.16943610 5.16977400 4.90197210
6.11595900 9.96394600 5.77690080
6.69927690 11.55252040 5.26251765
7.69414230 10.86052760 2.34454665
7.86867360 7.47340900 5.15488725
8.97499350 7.55237520 3.76565070
7.22010690 7.59068360 3.49690485
3.32150910 9.23533900 2.66786415
3.65109840 8.75655900 4.35151590
4.78950990 8.31561300 3.06437700
5.24371800 11.68430740 1.62268560
3.15150480 11.68166400 4.47978360
11.31732150 11.17995060 4.06553190
10.79198970 11.95702920 6.32897685
14.22267930 8.44586120 6.21362400
13.56568410 9.14334840 3.97323090
10.31251770 7.45492960 6.67576200
12.44107740 7.75319600 7.86884610
9.43504800 9.52395280 8.39676930
10.86290550 9.80175380 9.22035360
14.84392560 11.38451500 4.82901645
14.30602170 11.53131360 6.39346215
19.21745010 12.81100740 8.38627170
20.36392410 12.40503200 7.10367090
18.45816720 12.51712740 4.59948990
16.45449150 11.43005260 8.39699130
15.82487700 10.88400880 6.84957705
16.01546400 12.62556320 7.14710280
17.82066960 16.53085560 6.84753570
17.90511870 15.63269980 8.38258500
16.88117520 15.03919800 7.06046430
19.38272700 15.04613060 4.39105095
20.70982530 16.04122560 7.52174895
19.41269460 8.35040140 5.06626770
20.24202900 8.04422400 7.33986600
15.86678970 5.78369220 5.95496700
16.87455090 7.28101660 4.26806775
15.85151340 8.32908140 8.48249655
16.45038390 5.95258360 8.56387035
18.21982200 8.68959800 9.91653630
18.83482050 7.13318720 9.88888890
18.90853230 5.39066180 4.23895020
18.45644430 4.41467320 5.52003900
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2391
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451186E+04 (-0.4422320E+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 = 14858.16033690
-Hartree energ DENC = -20374.33712674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27026209
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00608029
eigenvalues EBANDS = -1102.75162485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.18571930 eV
energy without entropy = 1451.19179959 energy(sigma->0) = 1451.18774606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223289E+04 (-0.1147300E+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 = 14858.16033690
-Hartree energ DENC = -20374.33712674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27026209
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05399395
eigenvalues EBANDS = -2326.10031042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.89710797 eV
energy without entropy = 227.84311402 energy(sigma->0) = 227.87910998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931503E+03 (-0.5898370E+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 = 14858.16033690
-Hartree energ DENC = -20374.33712674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27026209
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03480700
eigenvalues EBANDS = -2919.23146064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.25322920 eV
energy without entropy = -365.28803620 energy(sigma->0) = -365.26483153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6785091E+02 (-0.6760301E+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 = 14858.16033690
-Hartree energ DENC = -20374.33712674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27026209
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03997466
eigenvalues EBANDS = -2987.08753870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10413960 eV
energy without entropy = -433.14411426 energy(sigma->0) = -433.11746449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1492073E+01 (-0.1489446E+01)
number of electron 184.0000056 magnetization
augmentation part 8.2857426 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -20374.33712674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27026209
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04027095
eigenvalues EBANDS = -2988.57990830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59621291 eV
energy without entropy = -434.63648386 energy(sigma->0) = -434.60963656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580138E+02 (-0.1481858E+02)
number of electron 184.0000039 magnetization
augmentation part 6.3890675 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -20802.44298028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50488227
PAW double counting = 10131.12504241 -9985.63632569
entropy T*S EENTRO = 0.05371506
eigenvalues EBANDS = -2534.80120854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79483227 eV
energy without entropy = -388.84854733 energy(sigma->0) = -388.81273729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3440130E+01 (-0.1327081E+01)
number of electron 184.0000039 magnetization
augmentation part 6.1005362 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -20945.29008327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65517756
PAW double counting = 15032.91637018 -14888.14791897
entropy T*S EENTRO = 0.03988362
eigenvalues EBANDS = -2395.93017431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35470269 eV
energy without entropy = -385.39458631 energy(sigma->0) = -385.36799723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1436180E+01 (-0.2510397E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1949842 magnetization
Broyden mixing:
rms(total) = 0.43979E+00 rms(broyden)= 0.43971E+00
rms(prec ) = 0.45936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
2.2321 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21019.22884921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.63915616
PAW double counting = 17266.45291408 -17121.90080639
entropy T*S EENTRO = 0.03899377
eigenvalues EBANDS = -2324.32197351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91852260 eV
energy without entropy = -383.95751637 energy(sigma->0) = -383.93152052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5576190E+00 (-0.1241290E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1699804 magnetization
Broyden mixing:
rms(total) = 0.12727E+00 rms(broyden)= 0.12714E+00
rms(prec ) = 0.14646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.2851 1.1180 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21100.36413270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65422319
PAW double counting = 18917.75634492 -18773.50201650
entropy T*S EENTRO = 0.03509744
eigenvalues EBANDS = -2246.34246247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36090363 eV
energy without entropy = -383.39600107 energy(sigma->0) = -383.37260277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6793851E-01 (-0.2867175E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1588350 magnetization
Broyden mixing:
rms(total) = 0.88115E-01 rms(broyden)= 0.88014E-01
rms(prec ) = 0.10443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.2879 1.2031 0.9115 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21121.07178155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25133102
PAW double counting = 19032.20058128 -18887.92427298
entropy T*S EENTRO = 0.04050359
eigenvalues EBANDS = -2226.19136897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29296511 eV
energy without entropy = -383.33346870 energy(sigma->0) = -383.30646631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3172330E-01 (-0.4977778E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1545206 magnetization
Broyden mixing:
rms(total) = 0.67532E-01 rms(broyden)= 0.67461E-01
rms(prec ) = 0.83322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.2285 1.4050 1.1194 1.1194 0.9023 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21132.22165995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48075942
PAW double counting = 19044.69439826 -18900.38386687
entropy T*S EENTRO = 0.04730329
eigenvalues EBANDS = -2215.28021846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26124182 eV
energy without entropy = -383.30854510 energy(sigma->0) = -383.27700958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2305722E-01 (-0.3147542E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1567876 magnetization
Broyden mixing:
rms(total) = 0.59087E-01 rms(broyden)= 0.58961E-01
rms(prec ) = 0.73121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.1199 2.1199 1.1246 1.1246 0.8068 0.8068 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21146.72654498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71029229
PAW double counting = 19025.22150267 -18880.86084849
entropy T*S EENTRO = 0.05329457
eigenvalues EBANDS = -2201.03792316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23818460 eV
energy without entropy = -383.29147917 energy(sigma->0) = -383.25594946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6243121E-02 (-0.6674913E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1527175 magnetization
Broyden mixing:
rms(total) = 0.98803E-01 rms(broyden)= 0.98526E-01
rms(prec ) = 0.11067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.2545 2.2545 1.0650 1.0650 0.9172 0.9172 0.4573 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21161.46559888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96059792
PAW double counting = 19011.15778730 -18866.75895203
entropy T*S EENTRO = 0.05044566
eigenvalues EBANDS = -2186.57826394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23194148 eV
energy without entropy = -383.28238714 energy(sigma->0) = -383.24875670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8775888E-02 (-0.1321128E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1516462 magnetization
Broyden mixing:
rms(total) = 0.67057E-01 rms(broyden)= 0.66740E-01
rms(prec ) = 0.77619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.2600 2.2600 1.0356 1.0356 1.0321 1.0321 0.4839 0.2557 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21167.46060340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05585506
PAW double counting = 19006.09342278 -18861.68542834
entropy T*S EENTRO = 0.05344568
eigenvalues EBANDS = -2180.68189987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22316559 eV
energy without entropy = -383.27661127 energy(sigma->0) = -383.24098082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3665947E-02 (-0.4033541E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1502394 magnetization
Broyden mixing:
rms(total) = 0.34440E-01 rms(broyden)= 0.34239E-01
rms(prec ) = 0.44085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.6768 2.6768 1.0658 1.0658 1.0762 1.0762 0.8756 0.3310 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21171.88080849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12947737
PAW double counting = 19008.63213953 -18864.22098056
entropy T*S EENTRO = 0.04973867
eigenvalues EBANDS = -2176.33110867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21949964 eV
energy without entropy = -383.26923831 energy(sigma->0) = -383.23607920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1367958E-02 (-0.1825332E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1490360 magnetization
Broyden mixing:
rms(total) = 0.25824E-01 rms(broyden)= 0.25707E-01
rms(prec ) = 0.31680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
3.0371 2.5651 1.1946 1.1946 0.9581 0.9581 0.9443 0.9443 0.3202 0.2747
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21187.57869654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33855254
PAW double counting = 18989.09763080 -18844.65904400
entropy T*S EENTRO = 0.04997711
eigenvalues EBANDS = -2160.87133003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22086760 eV
energy without entropy = -383.27084472 energy(sigma->0) = -383.23752664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6599527E-02 (-0.5573046E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1485364 magnetization
Broyden mixing:
rms(total) = 0.16421E-01 rms(broyden)= 0.16385E-01
rms(prec ) = 0.21619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
3.5690 2.4887 1.3581 1.3581 1.0975 1.0975 1.0316 0.7814 0.7814 0.3183
0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21194.67978609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39704752
PAW double counting = 18975.26656008 -18830.82158996
entropy T*S EENTRO = 0.04914884
eigenvalues EBANDS = -2153.84089003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22746713 eV
energy without entropy = -383.27661597 energy(sigma->0) = -383.24385008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1064272E-01 (-0.3003502E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1487439 magnetization
Broyden mixing:
rms(total) = 0.14564E-01 rms(broyden)= 0.14551E-01
rms(prec ) = 0.17511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
4.1866 2.4939 1.6516 1.2076 1.2076 1.1278 1.1278 0.8590 0.8210 0.8210
0.3178 0.2760 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21203.36692789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45600777
PAW double counting = 18964.43372731 -18819.98230364
entropy T*S EENTRO = 0.04971326
eigenvalues EBANDS = -2145.23036916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23810985 eV
energy without entropy = -383.28782311 energy(sigma->0) = -383.25468094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7866711E-02 (-0.2012414E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1488272 magnetization
Broyden mixing:
rms(total) = 0.90500E-02 rms(broyden)= 0.90414E-02
rms(prec ) = 0.10854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
5.0420 2.4748 2.0505 1.3216 1.3216 1.0330 1.0330 1.0597 0.8901 0.8901
0.7868 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21208.72274965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48601070
PAW double counting = 18958.86993514 -18814.41617161
entropy T*S EENTRO = 0.05005415
eigenvalues EBANDS = -2139.91509779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24597656 eV
energy without entropy = -383.29603071 energy(sigma->0) = -383.26266128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8790595E-02 (-0.1105656E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1475106 magnetization
Broyden mixing:
rms(total) = 0.67338E-02 rms(broyden)= 0.67012E-02
rms(prec ) = 0.77076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
5.8179 2.7020 2.5388 1.4635 1.4635 1.2101 0.9324 0.9324 0.9259 0.9259
0.8531 0.8531 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21212.33039845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49950502
PAW double counting = 18960.78034879 -18816.32693991
entropy T*S EENTRO = 0.05022692
eigenvalues EBANDS = -2136.32955201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25476716 eV
energy without entropy = -383.30499407 energy(sigma->0) = -383.27150946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6715374E-02 (-0.3788599E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1478334 magnetization
Broyden mixing:
rms(total) = 0.51557E-02 rms(broyden)= 0.51524E-02
rms(prec ) = 0.57741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
6.2522 3.0153 2.4758 1.5374 1.5374 0.9385 0.9385 1.1029 1.1029 1.0937
0.8044 0.8044 0.7621 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21213.86175884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49282798
PAW double counting = 18965.94806024 -18821.49426802
entropy T*S EENTRO = 0.05017458
eigenvalues EBANDS = -2134.79856097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26148253 eV
energy without entropy = -383.31165711 energy(sigma->0) = -383.27820739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3385020E-02 (-0.1433262E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1477920 magnetization
Broyden mixing:
rms(total) = 0.38606E-02 rms(broyden)= 0.38600E-02
rms(prec ) = 0.43422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
6.8733 3.3113 2.2955 1.6914 1.4739 1.4739 1.1398 1.1398 1.0012 1.0012
0.8483 0.8483 0.8407 0.8407 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21214.42515038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48955137
PAW double counting = 18967.97297343 -18823.51942109
entropy T*S EENTRO = 0.05012965
eigenvalues EBANDS = -2134.23499303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26486755 eV
energy without entropy = -383.31499720 energy(sigma->0) = -383.28157743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2990371E-02 (-0.1501710E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1478842 magnetization
Broyden mixing:
rms(total) = 0.16063E-02 rms(broyden)= 0.15908E-02
rms(prec ) = 0.19031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
7.3731 3.5101 2.1407 2.1407 2.0769 1.2054 1.2054 1.1098 1.1098 0.9678
0.9678 0.8452 0.8452 0.8989 0.8343 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21214.81131675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48244748
PAW double counting = 18968.82183806 -18824.36752644
entropy T*S EENTRO = 0.04998459
eigenvalues EBANDS = -2133.84532735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26785792 eV
energy without entropy = -383.31784251 energy(sigma->0) = -383.28451945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1841580E-02 (-0.8888150E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1479734 magnetization
Broyden mixing:
rms(total) = 0.14541E-02 rms(broyden)= 0.14495E-02
rms(prec ) = 0.16246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
7.6661 3.8855 2.5514 2.5514 1.6166 1.6166 1.0492 1.0492 0.9989 0.9989
1.0766 1.0766 0.8364 0.8364 0.9044 0.8239 0.3179 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.03301617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48021082
PAW double counting = 18969.45520055 -18825.00076907
entropy T*S EENTRO = 0.05000654
eigenvalues EBANDS = -2133.62337466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26969950 eV
energy without entropy = -383.31970604 energy(sigma->0) = -383.28636834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8555119E-03 (-0.2961915E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1479430 magnetization
Broyden mixing:
rms(total) = 0.96858E-03 rms(broyden)= 0.96810E-03
rms(prec ) = 0.10877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
7.9517 4.4532 2.5158 2.5158 1.7817 1.7817 1.1685 1.1685 0.9547 0.9547
1.0924 1.0494 1.0494 0.8165 0.8165 0.8379 0.8379 0.2761 0.2761 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.10902113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47881603
PAW double counting = 18969.59369358 -18825.13933735
entropy T*S EENTRO = 0.05002354
eigenvalues EBANDS = -2133.54677218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27055501 eV
energy without entropy = -383.32057855 energy(sigma->0) = -383.28722953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3360013E-03 (-0.9673832E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1478733 magnetization
Broyden mixing:
rms(total) = 0.61865E-03 rms(broyden)= 0.61731E-03
rms(prec ) = 0.69774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
8.2652 5.0283 2.6866 2.6866 1.9591 1.9591 1.2336 1.2336 0.9867 0.9867
1.0385 1.0385 1.0528 1.0528 0.8388 0.8388 0.8626 0.8626 0.3179 0.2761
0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.14575064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47856668
PAW double counting = 18969.82553885 -18825.37136749
entropy T*S EENTRO = 0.04998416
eigenvalues EBANDS = -2133.50990508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27089101 eV
energy without entropy = -383.32087518 energy(sigma->0) = -383.28755240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2944052E-03 (-0.1445170E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1478232 magnetization
Broyden mixing:
rms(total) = 0.40405E-03 rms(broyden)= 0.40282E-03
rms(prec ) = 0.45544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
8.3354 5.2057 2.7425 2.7425 1.9060 1.9060 1.3579 1.3579 1.1184 1.1184
0.9780 0.9780 0.8434 0.8434 0.8790 0.8790 0.9057 0.8771 0.8567 0.2761
0.2761 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.17252781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47839043
PAW double counting = 18969.33820699 -18824.88411284
entropy T*S EENTRO = 0.04999456
eigenvalues EBANDS = -2133.48317925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27118542 eV
energy without entropy = -383.32117998 energy(sigma->0) = -383.28785027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6417768E-04 (-0.2404648E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1478123 magnetization
Broyden mixing:
rms(total) = 0.37141E-03 rms(broyden)= 0.37077E-03
rms(prec ) = 0.41236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6689
8.3724 5.2425 2.7877 2.7877 1.8727 1.8727 1.6636 1.2704 1.2704 1.1761
1.1761 0.9722 0.9722 0.9029 0.9029 0.8367 0.8367 0.8908 0.8908 0.8167
0.2761 0.2761 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.18038434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47827021
PAW double counting = 18969.21220522 -18824.75811490
entropy T*S EENTRO = 0.05001095
eigenvalues EBANDS = -2133.47527924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27124960 eV
energy without entropy = -383.32126055 energy(sigma->0) = -383.28791991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5771304E-04 (-0.1515940E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1478311 magnetization
Broyden mixing:
rms(total) = 0.29555E-03 rms(broyden)= 0.29551E-03
rms(prec ) = 0.33049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
8.5166 5.6923 2.7604 2.5597 2.1980 2.1980 1.5074 1.5074 1.2197 1.1256
1.1256 1.0144 1.0144 0.9180 0.9180 0.9992 0.9992 0.8389 0.8389 0.8421
0.8421 0.2761 0.2761 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.18665541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47808093
PAW double counting = 18969.03994284 -18824.58583411
entropy T*S EENTRO = 0.05001050
eigenvalues EBANDS = -2133.46889455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27130731 eV
energy without entropy = -383.32131781 energy(sigma->0) = -383.28797748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3141882E-04 (-0.1003798E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1478389 magnetization
Broyden mixing:
rms(total) = 0.16613E-03 rms(broyden)= 0.16576E-03
rms(prec ) = 0.18662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
8.5068 5.7216 2.6597 2.6597 2.2862 2.2862 1.6870 1.6870 0.2761 0.2761
0.3179 1.1878 1.1878 1.0233 1.0233 0.9545 0.9545 1.0836 1.0836 1.0761
0.8377 0.8377 0.8520 0.8520 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.19269895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47808849
PAW double counting = 18969.11189137 -18824.65780804
entropy T*S EENTRO = 0.05001016
eigenvalues EBANDS = -2133.46286426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27133873 eV
energy without entropy = -383.32134888 energy(sigma->0) = -383.28800878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1950485E-04 (-0.6425430E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1478381 magnetization
Broyden mixing:
rms(total) = 0.13721E-03 rms(broyden)= 0.13667E-03
rms(prec ) = 0.15453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
8.7708 6.2159 3.9082 2.5714 2.5714 2.5905 1.5426 1.5426 1.5361 1.5361
0.2761 0.2761 0.3179 0.9847 0.9847 0.9440 0.9440 1.1232 1.1232 0.8390
0.8390 1.0895 0.9874 0.8794 0.8794 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.19842614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47818420
PAW double counting = 18969.13149038 -18824.67739621
entropy T*S EENTRO = 0.05001077
eigenvalues EBANDS = -2133.45726373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27135823 eV
energy without entropy = -383.32136900 energy(sigma->0) = -383.28802849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2655236E-04 (-0.1052741E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1478356 magnetization
Broyden mixing:
rms(total) = 0.73469E-04 rms(broyden)= 0.73093E-04
rms(prec ) = 0.78891E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
8.8401 6.5494 4.1820 2.5093 2.3962 2.0980 2.0980 1.5421 1.5421 0.2761
0.2761 0.3179 1.2729 1.2729 0.9937 0.9937 0.9373 0.9373 1.0462 1.0462
1.0705 0.8370 0.8370 0.8576 0.8576 0.8035 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.20694721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47824730
PAW double counting = 18969.05753348 -18824.60342288
entropy T*S EENTRO = 0.05000511
eigenvalues EBANDS = -2133.44884309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27138479 eV
energy without entropy = -383.32138990 energy(sigma->0) = -383.28805316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1362056E-05 (-0.2186271E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1478356 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.16033690
-Hartree energ DENC = -21215.20807791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47825039
PAW double counting = 18969.04481570 -18824.59071145
entropy T*S EENTRO = 0.05000706
eigenvalues EBANDS = -2133.44771244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27138615 eV
energy without entropy = -383.32139321 energy(sigma->0) = -383.28805517
--------------------------------------------------------------------------------------------------------
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 -57.5760 2 -57.4154 3 -57.9608 4 -57.6486 5 -57.5490
6 -58.0299 7 -93.0591 8 -93.5145 9 -93.0425 10 -92.7590
11 -92.7509 12 -93.1847 13 -93.5849 14 -93.1297 15 -92.8162
16 -92.7808 17 -79.3578 18 -79.7002 19 -80.4248 20 -80.2388
21 -79.5389 22 -79.8078 23 -80.5078 24 -80.3125 25 -71.9677
26 -72.1855 27 -72.2725 28 -71.9234 29 -72.1459 30 -72.2943
31 -41.6927 32 -41.5997 33 -43.4046 34 -41.2106 35 -41.1659
36 -41.2726 37 -41.7599 38 -41.7932 39 -41.7266 40 -44.7506
41 -44.6871 42 -39.7396 43 -39.7269 44 -39.6860 45 -39.7707
46 -39.6931 47 -39.7658 48 -42.8933 49 -42.9147 50 -42.8673
51 -43.0034 52 -41.7711 53 -41.6910 54 -43.5386 55 -41.5364
56 -41.4909 57 -41.5049 58 -41.8274 59 -41.8517 60 -41.7995
61 -44.8251 62 -44.7553 63 -39.9295 64 -39.8115 65 -39.8322
66 -39.8063 67 -39.7472 68 -39.8010 69 -42.8846 70 -42.8885
71 -43.0172 72 -43.0358
E-fermi : -5.1653 XC(G=0): -1.0246 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0725 2.00000
2 -25.0023 2.00000
3 -24.5295 2.00000
4 -24.4457 2.00000
5 -24.1600 2.00000
6 -24.0515 2.00000
7 -23.6479 2.00000
8 -23.5193 2.00000
9 -20.5781 2.00000
10 -20.5031 2.00000
11 -20.3359 2.00000
12 -20.2925 2.00000
13 -19.5560 2.00000
14 -19.5464 2.00000
15 -17.3158 2.00000
16 -17.2210 2.00000
17 -16.8688 2.00000
18 -16.6922 2.00000
19 -16.4640 2.00000
20 -16.2671 2.00000
21 -13.7250 2.00000
22 -13.5885 2.00000
23 -13.3795 2.00000
24 -13.2241 2.00000
25 -12.8254 2.00000
26 -12.7511 2.00000
27 -12.5768 2.00000
28 -12.5077 2.00000
29 -12.2710 2.00000
30 -12.1387 2.00000
31 -11.6999 2.00000
32 -11.6327 2.00000
33 -11.4272 2.00000
34 -11.3322 2.00000
35 -11.2848 2.00000
36 -11.2800 2.00000
37 -10.5665 2.00000
38 -10.5200 2.00000
39 -10.2543 2.00000
40 -10.1707 2.00000
41 -10.0385 2.00000
42 -9.9170 2.00000
43 -9.8671 2.00000
44 -9.7783 2.00000
45 -9.6792 2.00000
46 -9.6549 2.00000
47 -9.6028 2.00000
48 -9.5450 2.00000
49 -9.4403 2.00000
50 -9.4035 2.00000
51 -9.3183 2.00000
52 -9.2162 2.00000
53 -9.1648 2.00000
54 -9.0937 2.00000
55 -9.0683 2.00000
56 -8.9296 2.00000
57 -8.8225 2.00000
58 -8.7038 2.00000
59 -8.6343 2.00000
60 -8.6276 2.00000
61 -8.4771 2.00000
62 -8.4488 2.00000
63 -8.2154 2.00000
64 -8.1612 2.00000
65 -8.1158 2.00000
66 -8.0595 2.00000
67 -7.9198 2.00000
68 -7.9147 2.00000
69 -7.8623 2.00000
70 -7.7820 2.00000
71 -7.5464 2.00000
72 -7.4523 2.00000
73 -7.4421 2.00000
74 -7.3417 2.00000
75 -7.1983 2.00000
76 -7.1188 2.00000
77 -7.0422 2.00000
78 -7.0252 2.00000
79 -6.8805 2.00000
80 -6.8415 2.00000
81 -6.7908 2.00000
82 -6.7207 2.00000
83 -6.7166 2.00000
84 -6.5539 2.00000
85 -6.1173 2.00000
86 -6.0491 2.00000
87 -5.9410 2.00000
88 -5.8845 2.00000
89 -5.3780 2.06104
90 -5.3567 2.04015
91 -5.3365 2.00590
92 -5.2980 1.89291
93 -0.8345 -0.00000
94 -0.7570 -0.00000
95 -0.3796 -0.00000
96 -0.2897 -0.00000
97 -0.1871 -0.00000
98 -0.1072 -0.00000
99 -0.0399 -0.00000
100 0.0076 -0.00000
101 0.1567 -0.00000
102 0.2621 0.00000
103 0.2863 0.00000
104 0.3487 0.00000
105 0.3890 0.00000
106 0.4137 0.00000
107 0.5278 0.00000
108 0.5531 0.00000
109 0.5793 0.00000
110 0.6215 0.00000
111 0.6690 0.00000
112 0.6791 0.00000
113 0.6878 0.00000
114 0.7122 0.00000
115 0.7524 0.00000
116 0.7917 0.00000
117 0.8120 0.00000
118 0.8269 0.00000
119 0.8518 0.00000
120 0.8651 0.00000
121 0.9161 0.00000
122 0.9249 0.00000
123 0.9508 0.00000
124 1.0596 0.00000
125 1.0813 0.00000
126 1.0857 0.00000
127 1.0990 0.00000
128 1.1288 0.00000
129 1.1570 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.102 0.204 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -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
0.032 -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 4946.31333 4293.05679 5618.77745 688.35432 -459.92684 1307.00890
Hartree 6902.72695 6431.59317 7880.88960 587.28150 -389.00231 1256.62428
E(xc) -723.97258 -724.37656 -724.13552 0.28017 -0.29730 0.03912
Local -13839.52646-12714.12845-15468.11887 -1268.07408 827.17370 -2565.70009
n-local -64.97794 -62.71694 -64.76907 -0.33689 -0.25926 -2.24760
augment 10.89749 10.18413 10.08047 -0.33812 1.45175 0.00240
Kinetic 2746.91342 2742.94390 2724.03795 -6.64568 21.14009 4.88779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8630372 -10.6812132 -10.4752377 0.5212248 0.2798288 0.6148043
in kB -1.5777953 -1.9014664 -1.8647987 0.0927883 0.0498150 0.1094473
external PRESSURE = -1.7813535 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.539E-05 -.329E-04 0.454E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.303E+00 -.303E+01 -.263E+00 0.370E-04 -.220E-04 0.537E-05
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.249E+00 0.143E-04 0.112E-04 0.157E-04
-.134E+03 -.323E+02 -.105E+03 0.132E+03 0.325E+02 0.102E+03 0.273E+01 -.126E+00 0.260E+01 -.228E-04 -.376E-04 0.667E-05
0.571E+02 -.692E+02 -.103E+03 -.544E+02 0.686E+02 0.101E+03 -.283E+01 0.103E+01 0.120E+01 0.765E-04 -.105E-04 0.717E-04
0.511E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.620E+02 -.222E+01 0.165E+01 0.126E+01 0.505E-05 -.792E-04 0.763E-04
0.868E+02 0.550E+02 -.938E+00 -.889E+02 -.568E+02 -.659E+00 0.217E+01 0.182E+01 0.159E+01 0.907E-04 -.261E-04 0.146E-03
0.119E+03 0.231E+02 -.217E+02 -.119E+03 -.260E+02 0.233E+02 0.154E+00 0.286E+01 -.164E+01 -.182E-04 -.330E-04 0.491E-04
-.173E+02 -.159E+03 0.266E+02 0.189E+02 0.162E+03 -.278E+02 -.164E+01 -.246E+01 0.123E+01 -.138E-03 -.448E-04 -.169E-04
-.372E+02 0.998E+02 0.786E+02 0.386E+02 -.100E+03 -.796E+02 -.133E+01 0.376E+00 0.104E+01 0.229E-04 -.115E-03 -.511E-04
0.221E+02 0.164E+03 -.777E+02 -.224E+02 -.166E+03 0.792E+02 0.309E+00 0.213E+01 -.156E+01 -.187E-04 0.494E-05 0.190E-04
-.442E+02 -.536E+02 -.451E+02 0.426E+02 0.563E+02 0.460E+02 0.181E+01 -.268E+01 -.103E+01 0.839E-04 -.135E-03 0.702E-04
-.444E+02 -.908E+02 -.559E+02 0.424E+02 0.904E+02 0.585E+02 0.199E+01 0.349E+00 -.266E+01 0.233E-04 -.590E-04 0.372E-04
-.215E+03 0.102E+03 0.512E+02 0.217E+03 -.105E+03 -.526E+02 -.185E+01 0.248E+01 0.149E+01 0.511E-05 -.344E-05 -.226E-04
0.486E+02 0.104E+03 0.896E+02 -.504E+02 -.105E+03 -.914E+02 0.173E+01 0.788E+00 0.187E+01 0.385E-04 -.365E-05 0.331E-04
0.684E+02 0.115E+03 -.106E+03 -.698E+02 -.115E+03 0.107E+03 0.167E+01 0.219E+00 -.128E+01 0.180E-04 -.325E-04 -.106E-03
-.818E+02 -.653E+02 0.262E+03 0.118E+03 0.626E+02 -.272E+03 -.360E+02 0.261E+01 0.104E+02 -.155E-04 -.818E-04 0.245E-04
0.815E+02 -.558E+02 -.103E+03 -.884E+02 0.530E+02 0.121E+03 0.692E+01 0.281E+01 -.176E+02 0.739E-04 -.803E-04 0.284E-04
0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.172E+01 0.315E-04 -.102E-03 -.688E-05
0.237E+03 -.228E+03 -.517E+02 -.221E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.861E+01 0.318E-04 -.473E-04 0.964E-04
-.439E+02 0.177E+02 0.298E+03 0.289E+02 -.464E+02 -.316E+03 0.150E+02 0.288E+02 0.185E+02 0.134E-03 -.298E-04 -.424E-04
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-.895E+02 -.122E+03 0.252E+03 0.788E+02 0.891E+02 -.257E+03 0.107E+02 0.327E+02 0.557E+01 0.199E-04 -.127E-03 -.864E-04
-.313E+03 -.173E+03 -.279E+02 0.339E+03 0.159E+03 0.455E+01 -.264E+02 0.139E+02 0.233E+02 -.497E-04 -.151E-03 -.507E-05
0.483E+01 0.514E+02 -.795E+01 -.516E+01 -.530E+02 0.863E+01 0.118E+00 0.160E+01 -.608E+00 -.423E-04 -.105E-04 0.684E-04
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.108E+01 0.153E+02 -.320E+01 0.487E-04 -.261E-04 -.117E-03
0.350E+02 -.121E+03 0.789E+02 -.487E+02 0.122E+03 -.839E+02 0.139E+02 -.227E+00 0.481E+01 0.220E-04 -.510E-04 0.583E-05
-.483E+02 0.134E+03 0.691E+00 0.473E+02 -.135E+03 -.557E+00 0.951E+00 0.722E+00 -.405E+00 0.236E-04 -.102E-03 -.121E-03
-.730E+02 0.812E+02 -.213E+03 0.595E+02 -.865E+02 0.219E+03 0.133E+02 0.531E+01 -.572E+01 0.903E-04 0.478E-04 -.182E-03
-.763E+02 0.186E+03 0.102E+03 0.625E+02 -.187E+03 -.108E+03 0.138E+02 0.129E+01 0.602E+01 0.161E-04 0.117E-03 0.905E-04
0.445E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.696E-05 0.543E-06 0.182E-04
0.977E+01 -.738E+02 -.428E+02 -.863E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.415E-05 -.939E-05 0.180E-04
0.461E+02 -.463E+02 0.776E+02 -.522E+02 0.496E+02 -.815E+02 0.615E+01 -.335E+01 0.395E+01 -.325E-04 0.745E-05 -.271E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.851E-05 -.839E-05 -.159E-05
-.355E+02 0.600E+02 0.340E+02 0.402E+02 -.619E+02 -.360E+02 -.465E+01 0.189E+01 0.197E+01 0.925E-05 -.152E-04 0.120E-05
0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.103E-04 -.108E-04 -.289E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.389E+01 -.550E+00 0.367E+01 0.113E-05 0.906E-06 -.176E-05
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.116E-05 0.716E-05 0.134E-04
0.343E+01 0.677E+02 0.277E+02 -.180E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.352E-05 0.246E-05 -.208E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.991E+02 0.458E+01 -.401E+01 0.567E+01 -.104E-04 -.259E-05 -.260E-04
0.114E+03 0.220E+00 -.450E+02 -.121E+03 -.209E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.623E-05 -.841E-05 0.255E-04
-.106E+02 -.345E+02 0.492E+02 0.116E+02 0.354E+02 -.521E+02 -.102E+01 -.867E+00 0.286E+01 0.146E-05 -.858E-05 -.459E-06
0.974E+01 -.630E+02 -.273E+02 -.980E+01 0.654E+02 0.292E+02 0.657E-01 -.245E+01 -.189E+01 -.172E-05 -.993E-05 0.427E-05
-.902E+01 0.412E+02 -.881E+01 0.104E+02 -.432E+02 0.103E+02 -.147E+01 0.208E+01 -.158E+01 0.159E-04 -.327E-04 0.365E-06
-.447E+01 0.232E+02 0.583E+02 0.461E+01 -.240E+02 -.615E+02 -.161E+00 0.727E+00 0.303E+01 0.150E-05 -.225E-04 -.144E-04
0.273E+02 0.602E+02 -.182E+01 -.292E+02 -.623E+02 0.582E+00 0.193E+01 0.205E+01 0.125E+01 0.831E-05 -.111E-05 -.746E-05
-.148E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.339E+02 -.246E+01 0.146E+01 -.123E+01 0.585E-05 0.323E-05 -.132E-04
0.871E+02 -.192E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.674E+01 -.225E+01 0.112E+01 0.316E-04 -.956E-05 0.157E-05
-.176E+02 -.432E+02 -.794E+02 0.210E+02 0.474E+02 0.842E+02 -.338E+01 -.421E+01 -.474E+01 -.889E-05 -.126E-04 -.253E-04
-.368E+02 -.383E+02 0.707E+02 0.415E+02 0.403E+02 -.752E+02 -.487E+01 -.213E+01 0.460E+01 0.307E-04 0.123E-04 -.411E-04
0.789E+01 -.549E+02 -.586E+02 -.703E+01 0.581E+02 0.646E+02 -.122E+01 -.322E+01 -.625E+01 0.545E-05 0.154E-04 0.402E-04
-.218E+02 -.110E+02 -.861E+02 0.213E+02 0.111E+02 0.913E+02 0.554E+00 -.105E+00 -.522E+01 -.851E-05 -.345E-05 0.120E-04
-.951E+02 0.158E+02 -.783E+01 0.100E+03 -.176E+02 0.699E+01 -.490E+01 0.182E+01 0.843E+00 -.104E-04 -.138E-04 -.510E-05
-.379E+02 -.632E+02 0.751E+02 0.408E+02 0.699E+02 -.779E+02 -.298E+01 -.681E+01 0.285E+01 0.271E-04 0.286E-04 -.335E-04
0.121E+02 -.547E+01 -.844E+02 -.121E+02 0.441E+01 0.904E+02 0.137E+00 0.105E+01 -.547E+01 0.636E-05 -.150E-05 0.236E-04
0.319E+02 0.245E+02 0.477E+00 -.350E+02 -.284E+02 -.283E+01 0.324E+01 0.380E+01 0.243E+01 0.291E-04 -.108E-04 0.256E-04
0.373E+02 -.690E+02 -.115E+02 -.392E+02 0.734E+02 0.108E+02 0.211E+01 -.465E+01 0.822E+00 0.113E-04 0.250E-05 0.215E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.162E+02 0.169E+00 -.494E+01 0.214E+01 -.560E-06 -.286E-04 0.183E-04
0.353E+01 -.361E+02 -.736E+02 -.330E+01 0.366E+02 0.790E+02 -.229E+00 -.555E+00 -.532E+01 -.122E-05 -.160E-04 0.336E-04
0.613E+02 -.161E+02 -.386E+00 -.660E+02 0.138E+02 -.714E+00 0.473E+01 0.232E+01 0.110E+01 0.175E-05 -.171E-04 0.156E-04
-.363E+02 -.894E+02 0.869E+02 0.383E+02 0.956E+02 -.920E+02 -.204E+01 -.627E+01 0.503E+01 0.906E-05 -.434E-05 -.410E-04
-.381E+02 -.906E+02 -.710E+02 0.384E+02 0.966E+02 0.767E+02 -.350E+00 -.606E+01 -.568E+01 -.710E-05 -.406E-04 -.321E-06
-.481E+02 0.153E+02 0.517E+02 0.489E+02 -.155E+02 -.547E+02 -.736E+00 0.153E+00 0.299E+01 0.403E-05 -.156E-04 0.399E-05
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.242E+01 0.833E+00 -.171E+01 -.372E-05 -.133E-04 -.180E-04
0.361E+02 0.459E+02 0.616E+00 -.388E+02 -.472E+02 0.370E+00 0.263E+01 0.132E+01 -.983E+00 0.173E-04 0.176E-05 -.123E-05
0.551E+01 0.261E+01 0.537E+02 -.604E+01 -.856E+00 -.561E+02 0.544E+00 -.178E+01 0.247E+01 0.151E-04 -.159E-04 0.186E-04
0.338E+02 -.126E+01 -.304E+02 -.362E+02 0.333E+01 0.306E+02 0.233E+01 -.204E+01 -.223E+00 0.102E-04 -.848E-05 -.125E-04
0.169E+02 0.586E+02 -.258E+02 -.181E+02 -.615E+02 0.262E+02 0.108E+01 0.287E+01 -.423E+00 0.797E-05 0.187E-05 -.418E-04
-.296E+02 -.576E+02 -.559E+02 0.310E+02 0.644E+02 0.576E+02 -.130E+01 -.686E+01 -.167E+01 0.114E-05 -.218E-05 -.215E-04
-.768E+02 0.577E+02 -.452E+02 0.824E+02 -.619E+02 0.467E+02 -.565E+01 0.415E+01 -.148E+01 0.161E-05 0.707E-05 -.341E-04
-.712E+02 0.122E+02 0.651E+02 0.764E+02 -.106E+02 -.699E+02 -.516E+01 -.153E+01 0.477E+01 0.104E-04 0.305E-04 0.180E-04
-.360E+02 0.839E+02 -.329E+02 0.379E+02 -.893E+02 0.372E+02 -.196E+01 0.539E+01 -.432E+01 0.129E-05 0.306E-04 0.204E-04
-----------------------------------------------------------------------------------------------
0.389E+02 -.599E+02 -.318E+02 -.327E-12 0.142E-13 -.462E-12 -.389E+02 0.598E+02 0.318E+02 0.835E-03 -.155E-02 0.681E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46387 10.53618 4.89977 0.009836 -0.005296 -0.011702
8.02327 7.93298 4.16715 0.011000 -0.005791 0.006131
4.11680 9.11160 3.41860 0.006888 -0.009527 -0.000968
19.34262 12.77976 7.28942 0.055959 0.063432 0.031051
16.46892 11.62753 7.32848 -0.039760 0.400139 -0.174582
17.84361 15.52273 7.28815 -0.004618 -0.022033 0.008209
8.08234 9.79651 4.27282 -0.001574 0.007033 -0.006066
5.06312 10.70562 3.68464 0.000342 -0.003094 0.002968
10.82712 10.77997 5.41395 -0.023554 0.019600 -0.021552
13.48705 9.48826 5.41608 0.069136 -0.252188 0.006633
11.25489 8.44031 7.28258 0.055218 -0.067241 -0.049986
18.16169 11.50470 6.57758 0.179658 0.041952 -0.130077
19.27191 14.51328 6.61785 -0.049534 -0.030100 -0.028344
19.06447 8.44902 6.51589 0.075284 0.113166 0.098312
17.12285 6.41765 5.46040 -0.064208 0.186623 0.084271
16.95876 7.34079 8.37609 0.241419 0.048142 0.404517
8.46019 10.45914 2.80568 0.004025 -0.022129 0.003326
9.28187 10.20283 5.33673 0.002354 0.002799 -0.001838
5.79845 11.22314 2.27109 0.009395 0.001995 0.009475
4.00278 11.92781 4.08864 0.013690 -0.003238 -0.001358
18.08503 11.66866 4.92630 -0.025403 0.063333 0.121516
18.74792 10.01049 6.93601 0.052418 -0.125983 -0.022638
19.14241 14.29738 4.95994 0.022689 0.009260 0.005510
20.69806 15.34022 6.85292 0.033360 0.022637 0.003483
11.86961 9.52207 6.03778 -0.210674 -0.028025 0.075703
10.38323 9.19396 8.56077 -0.043809 0.027482 0.034445
14.12357 11.08217 5.49390 0.120097 0.454113 -0.174746
17.70808 7.40979 6.79513 -0.059534 -0.133465 -0.271850
18.02526 7.71690 9.69114 -0.184343 -0.056482 -0.189813
18.16944 5.16977 4.90197 0.073981 -0.079258 -0.041817
6.11596 9.96395 5.77690 -0.003677 -0.001678 0.001659
6.69928 11.55252 5.26252 0.002291 0.007167 -0.003418
7.69414 10.86053 2.34455 -0.007881 0.005331 -0.008981
7.86867 7.47341 5.15489 -0.001425 -0.004602 0.001409
8.97499 7.55238 3.76565 -0.004262 -0.001432 0.004111
7.22011 7.59068 3.49690 -0.003361 0.002603 -0.000418
3.32151 9.23534 2.66786 -0.005852 0.002765 -0.004506
3.65110 8.75656 4.35152 -0.002081 0.003868 -0.001581
4.78951 8.31561 3.06438 -0.007700 0.001012 0.000914
5.24372 11.68431 1.62269 -0.010985 0.008514 -0.008750
3.15150 11.68166 4.47978 -0.018056 -0.012127 0.011040
11.31732 11.17995 4.06553 -0.000953 0.001302 0.001491
10.79199 11.95703 6.32898 0.004963 0.003222 0.010149
14.22268 8.44586 6.21362 -0.041287 0.089780 -0.067247
13.56568 9.14335 3.97323 -0.024748 -0.085560 -0.131168
10.31252 7.45493 6.67576 0.009897 0.018863 0.005843
12.44108 7.75320 7.86885 -0.015598 0.013920 -0.008977
9.43505 9.52395 8.39677 -0.010434 -0.000361 -0.003574
10.86291 9.80175 9.22035 0.006378 0.012545 0.015473
14.84393 11.38452 4.82902 -0.240824 -0.149056 0.072905
14.30602 11.53131 6.39346 -0.358499 -0.074706 -0.261523
19.21745 12.81101 8.38627 0.005096 -0.003539 -0.024919
20.36392 12.40503 7.10367 0.044399 0.009225 -0.002994
18.45817 12.51713 4.59949 -0.039772 -0.070312 0.035160
16.45449 11.43005 8.39699 0.102223 -0.007659 0.449122
15.82488 10.88401 6.84958 0.209507 -0.166894 0.082324
16.01546 12.62556 7.14710 0.165961 -0.221940 0.092069
17.82067 16.53086 6.84754 -0.000698 0.014297 -0.006341
17.90512 15.63270 8.38258 -0.000133 0.003118 -0.007054
16.88118 15.03920 7.06046 0.010607 0.009376 0.003157
19.38273 15.04613 4.39105 -0.001599 -0.010961 0.003163
20.70983 16.04123 7.52175 -0.000141 0.007332 0.004364
19.41269 8.35040 5.06627 -0.010232 -0.003096 -0.016031
20.24203 8.04422 7.33987 -0.015586 0.012780 -0.021683
15.86679 5.78369 5.95497 0.015119 0.000503 0.003014
16.87455 7.28102 4.26807 0.013325 -0.025036 0.039540
15.85151 8.32908 8.48250 -0.061917 0.037172 0.008068
16.45038 5.95258 8.56387 -0.020351 -0.020879 -0.014868
18.21982 8.68960 9.91654 0.004622 -0.023908 -0.005947
18.83482 7.13319 9.88889 -0.007738 0.019461 -0.008060
18.90853 5.39066 4.23895 -0.005175 0.004295 -0.009493
18.45644 4.41467 5.52004 -0.003163 -0.022559 0.004346
-----------------------------------------------------------------------------------
total drift: 0.004429 -0.045616 -0.009184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2713861471 eV
energy without entropy= -383.3213932077 energy(sigma->0) = -383.28805517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.495 0.013 2.180
5 0.675 1.517 0.017 2.210
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.680 0.993 0.245 1.917
11 0.679 0.981 0.236 1.896
12 0.666 0.964 0.337 1.968
13 0.672 0.959 0.318 1.950
14 0.674 0.965 0.274 1.913
15 0.679 0.980 0.235 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.237 0.014 3.214
27 0.967 2.233 0.014 3.214
28 0.975 2.198 0.006 3.178
29 0.961 2.234 0.014 3.209
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.158 0.004 0.000 0.162
51 0.160 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.165
57 0.160 0.002 0.000 0.163
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 0.153
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 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 721.120
User time (sec): 648.753
System time (sec): 72.366
Elapsed time (sec): 722.775
Maximum memory used (kb): 1304320.
Average memory used (kb): N/A
Minor page faults: 313951
Major page faults: 0
Voluntary context switches: 12670