iterations/neb0_image05_iter75_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:09:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.264 0.397 0.273- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.134 0.456 0.223- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.645 0.640 0.491- 53 1.10 52 1.11 13 1.85 12 1.91
5 0.548 0.580 0.486- 55 1.10 56 1.10 57 1.14 12 1.89
6 0.598 0.775 0.491- 60 1.09 58 1.09 59 1.10 13 1.85
7 0.266 0.490 0.280- 18 1.64 17 1.66 2 1.86 1 1.88
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.87 3 1.88
9 0.358 0.539 0.356- 43 1.48 42 1.52 18 1.67 25 1.75
10 0.448 0.474 0.361- 45 1.47 44 1.55 25 1.75 27 1.79
11 0.372 0.423 0.483- 47 1.47 46 1.50 26 1.70 25 1.77
12 0.607 0.574 0.441- 22 1.66 21 1.69 5 1.89 4 1.91
13 0.645 0.725 0.446- 24 1.65 23 1.67 4 1.85 6 1.85
14 0.638 0.422 0.440- 64 1.48 63 1.53 22 1.64 28 1.74
15 0.575 0.320 0.372- 65 1.50 66 1.54 28 1.68 30 1.68
16 0.567 0.367 0.562- 67 1.45 68 1.50 28 1.78 29 1.85
17 0.279 0.525 0.183- 33 0.98 7 1.66
18 0.306 0.510 0.351- 7 1.64 9 1.67
19 0.190 0.562 0.146- 40 0.96 8 1.68
20 0.130 0.597 0.267- 41 0.96 8 1.67
21 0.608 0.581 0.329- 54 1.01 12 1.69
22 0.627 0.499 0.467- 14 1.64 12 1.66
23 0.641 0.714 0.336- 61 0.97 13 1.67
24 0.692 0.765 0.462- 62 0.99 13 1.65
25 0.393 0.477 0.399- 9 1.75 10 1.75 11 1.77
26 0.343 0.461 0.565- 49 1.01 48 1.02 11 1.70
27 0.475 0.554 0.372- 51 1.04 50 1.12 10 1.79
28 0.593 0.369 0.455- 15 1.68 14 1.74 16 1.78
29 0.606 0.387 0.654- 69 0.90 70 0.92 16 1.85
30 0.608 0.259 0.333- 72 1.05 71 1.08 15 1.68
31 0.201 0.498 0.381- 1 1.10
32 0.220 0.578 0.346- 1 1.11
33 0.253 0.544 0.152- 17 0.98
34 0.260 0.375 0.339- 2 1.10
35 0.296 0.379 0.246- 2 1.10
36 0.238 0.380 0.228- 2 1.10
37 0.108 0.462 0.173- 3 1.10
38 0.119 0.438 0.286- 3 1.11
39 0.157 0.417 0.199- 3 1.11
40 0.172 0.584 0.104- 19 0.96
41 0.102 0.586 0.293- 20 0.96
42 0.374 0.560 0.265- 9 1.52
43 0.357 0.598 0.416- 9 1.48
44 0.472 0.419 0.414- 10 1.55
45 0.450 0.463 0.264- 10 1.47
46 0.341 0.374 0.440- 11 1.50
47 0.412 0.389 0.519- 11 1.47
48 0.311 0.476 0.555- 26 1.02
49 0.360 0.490 0.610- 26 1.01
50 0.495 0.575 0.316- 27 1.12
51 0.482 0.576 0.432- 27 1.04
52 0.643 0.640 0.565- 4 1.11
53 0.678 0.617 0.477- 4 1.10
54 0.619 0.627 0.311- 21 1.01
55 0.548 0.567 0.557- 5 1.10
56 0.524 0.547 0.454- 5 1.10
57 0.535 0.633 0.478- 5 1.14
58 0.597 0.825 0.461- 6 1.09
59 0.600 0.781 0.564- 6 1.10
60 0.566 0.751 0.475- 6 1.09
61 0.649 0.752 0.299- 23 0.97
62 0.693 0.802 0.507- 24 0.99
63 0.650 0.417 0.341- 14 1.53
64 0.677 0.401 0.493- 14 1.48
65 0.532 0.289 0.401- 15 1.50
66 0.565 0.364 0.289- 15 1.54
67 0.532 0.416 0.569- 16 1.45
68 0.551 0.297 0.576- 16 1.50
69 0.610 0.431 0.665- 29 0.90
70 0.629 0.358 0.663- 29 0.92
71 0.634 0.270 0.286- 30 1.08
72 0.618 0.220 0.375- 30 1.05
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)
0.212511060 0.527211940 0.322688170
0.264486830 0.397193430 0.272730420
0.134102010 0.456241490 0.223237900
0.645373580 0.639535070 0.490955270
0.548211470 0.580384120 0.486262900
0.597779610 0.775293620 0.490882560
0.266032650 0.490222190 0.280004760
0.165727600 0.535999660 0.241096950
0.357786020 0.539007650 0.356423770
0.447873360 0.473862950 0.360627980
0.372096280 0.422610260 0.482635090
0.606827200 0.573567070 0.440630760
0.644597630 0.725474820 0.445549020
0.638359860 0.421519600 0.439901650
0.575047780 0.320430720 0.371659240
0.567101610 0.367306440 0.561986110
0.279181070 0.524840400 0.183214200
0.305618570 0.509814600 0.351015460
0.190400320 0.561646130 0.146453160
0.130237380 0.597215140 0.266912480
0.607512410 0.581428540 0.328521030
0.627124990 0.499078390 0.466657170
0.641282260 0.713761770 0.335794710
0.692226860 0.765128010 0.461682270
0.392776710 0.476838710 0.398682490
0.343367300 0.461007120 0.565485800
0.474612730 0.553646330 0.371589370
0.592909160 0.368961480 0.455401700
0.605921010 0.386766000 0.653959060
0.607814430 0.259088200 0.332990000
0.200724400 0.498373610 0.380910180
0.220207080 0.578353630 0.346461840
0.253282410 0.543658070 0.151724890
0.259608180 0.374773480 0.338806730
0.296324830 0.378563520 0.246386110
0.237834690 0.379951710 0.228403300
0.107542200 0.462143270 0.172863210
0.118665910 0.438143960 0.285657860
0.157060410 0.416835700 0.199455090
0.172310130 0.584457540 0.103532990
0.102157320 0.585522270 0.293352250
0.373985380 0.559888670 0.264877180
0.357001720 0.598074910 0.416353300
0.472240650 0.418580390 0.413851370
0.449983080 0.462825710 0.263797040
0.341014620 0.373682060 0.439658510
0.411767550 0.388669020 0.518962180
0.311339190 0.476474160 0.554530310
0.359900780 0.489962500 0.609506900
0.495227720 0.574657460 0.316160570
0.482264640 0.575778630 0.432461740
0.643085290 0.640105720 0.564530650
0.678237570 0.617258360 0.476944010
0.619107970 0.626774550 0.310808580
0.547935730 0.567009630 0.557369490
0.523943580 0.546581570 0.454434110
0.535004040 0.633313050 0.477784090
0.597218820 0.825258330 0.461088630
0.599768060 0.780616040 0.563730220
0.566083200 0.750824010 0.475277480
0.648924550 0.751887380 0.298804930
0.693127410 0.801529110 0.506571820
0.650250160 0.416758460 0.341241700
0.677382330 0.400931250 0.493409960
0.531974780 0.288974580 0.401230590
0.565247560 0.363540950 0.289083100
0.531543000 0.416250300 0.569370700
0.551418970 0.296943870 0.575835210
0.610168510 0.430506730 0.664851740
0.629399960 0.357964890 0.663298790
0.634139520 0.269643750 0.286248250
0.618374230 0.220178320 0.374549130
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)
0.21251106 0.52721194 0.32268817
0.26448683 0.39719343 0.27273042
0.13410201 0.45624149 0.22323790
0.64537358 0.63953507 0.49095527
0.54821147 0.58038412 0.48626290
0.59777961 0.77529362 0.49088256
0.26603265 0.49022219 0.28000476
0.16572760 0.53599966 0.24109695
0.35778602 0.53900765 0.35642377
0.44787336 0.47386295 0.36062798
0.37209628 0.42261026 0.48263509
0.60682720 0.57356707 0.44063076
0.64459763 0.72547482 0.44554902
0.63835986 0.42151960 0.43990165
0.57504778 0.32043072 0.37165924
0.56710161 0.36730644 0.56198611
0.27918107 0.52484040 0.18321420
0.30561857 0.50981460 0.35101546
0.19040032 0.56164613 0.14645316
0.13023738 0.59721514 0.26691248
0.60751241 0.58142854 0.32852103
0.62712499 0.49907839 0.46665717
0.64128226 0.71376177 0.33579471
0.69222686 0.76512801 0.46168227
0.39277671 0.47683871 0.39868249
0.34336730 0.46100712 0.56548580
0.47461273 0.55364633 0.37158937
0.59290916 0.36896148 0.45540170
0.60592101 0.38676600 0.65395906
0.60781443 0.25908820 0.33299000
0.20072440 0.49837361 0.38091018
0.22020708 0.57835363 0.34646184
0.25328241 0.54365807 0.15172489
0.25960818 0.37477348 0.33880673
0.29632483 0.37856352 0.24638611
0.23783469 0.37995171 0.22840330
0.10754220 0.46214327 0.17286321
0.11866591 0.43814396 0.28565786
0.15706041 0.41683570 0.19945509
0.17231013 0.58445754 0.10353299
0.10215732 0.58552227 0.29335225
0.37398538 0.55988867 0.26487718
0.35700172 0.59807491 0.41635330
0.47224065 0.41858039 0.41385137
0.44998308 0.46282571 0.26379704
0.34101462 0.37368206 0.43965851
0.41176755 0.38866902 0.51896218
0.31133919 0.47647416 0.55453031
0.35990078 0.48996250 0.60950690
0.49522772 0.57465746 0.31616057
0.48226464 0.57577863 0.43246174
0.64308529 0.64010572 0.56453065
0.67823757 0.61725836 0.47694401
0.61910797 0.62677455 0.31080858
0.54793573 0.56700963 0.55736949
0.52394358 0.54658157 0.45443411
0.53500404 0.63331305 0.47778409
0.59721882 0.82525833 0.46108863
0.59976806 0.78061604 0.56373022
0.56608320 0.75082401 0.47527748
0.64892455 0.75188738 0.29880493
0.69312741 0.80152911 0.50657182
0.65025016 0.41675846 0.34124170
0.67738233 0.40093125 0.49340996
0.53197478 0.28897458 0.40123059
0.56524756 0.36354095 0.28908310
0.53154300 0.41625030 0.56937070
0.55141897 0.29694387 0.57583521
0.61016851 0.43050673 0.66485174
0.62939996 0.35796489 0.66329879
0.63413952 0.26964375 0.28624825
0.61837423 0.22017832 0.37454913
position of ions in cartesian coordinates (Angst):
6.37533180 10.54423880 4.84032255
7.93460490 7.94386860 4.09095630
4.02306030 9.12482980 3.34856850
19.36120740 12.79070140 7.36432905
16.44634410 11.60768240 7.29394350
17.93338830 15.50587240 7.36323840
7.98097950 9.80444380 4.20007140
4.97182800 10.71999320 3.61645425
10.73358060 10.78015300 5.34635655
13.43620080 9.47725900 5.40941970
11.16288840 8.45220520 7.23952635
18.20481600 11.47134140 6.60946140
19.33792890 14.50949640 6.68323530
19.15079580 8.43039200 6.59852475
17.25143340 6.40861440 5.57488860
17.01304830 7.34612880 8.42979165
8.37543210 10.49680800 2.74821300
9.16855710 10.19629200 5.26523190
5.71200960 11.23292260 2.19679740
3.90712140 11.94430280 4.00368720
18.22537230 11.62857080 4.92781545
18.81374970 9.98156780 6.99985755
19.23846780 14.27523540 5.03692065
20.76680580 15.30256020 6.92523405
11.78330130 9.53677420 5.98023735
10.30101900 9.22014240 8.48228700
14.23838190 11.07292660 5.57384055
17.78727480 7.37922960 6.83102550
18.17763030 7.73532000 9.80938590
18.23443290 5.18176400 4.99485000
6.02173200 9.96747220 5.71365270
6.60621240 11.56707260 5.19692760
7.59847230 10.87316140 2.27587335
7.78824540 7.49546960 5.08210095
8.88974490 7.57127040 3.69579165
7.13504070 7.59903420 3.42604950
3.22626600 9.24286540 2.59294815
3.55997730 8.76287920 4.28486790
4.71181230 8.33671400 2.99182635
5.16930390 11.68915080 1.55299485
3.06471960 11.71044540 4.40028375
11.21956140 11.19777340 3.97315770
10.71005160 11.96149820 6.24529950
14.16721950 8.37160780 6.20777055
13.49949240 9.25651420 3.95695560
10.23043860 7.47364120 6.59487765
12.35302650 7.77338040 7.78443270
9.34017570 9.52948320 8.31795465
10.79702340 9.79925000 9.14260350
14.85683160 11.49314920 4.74240855
14.46793920 11.51557260 6.48692610
19.29255870 12.80211440 8.46795975
20.34712710 12.34516720 7.15416015
18.57323910 12.53549100 4.66212870
16.43807190 11.34019260 8.36054235
15.71830740 10.93163140 6.81651165
16.05012120 12.66626100 7.16676135
17.91656460 16.50516660 6.91632945
17.99304180 15.61232080 8.45595330
16.98249600 15.01648020 7.12916220
19.46773650 15.03774760 4.48207395
20.79382230 16.03058220 7.59857730
19.50750480 8.33516920 5.11862550
20.32146990 8.01862500 7.40114940
15.95924340 5.77949160 6.01845885
16.95742680 7.27081900 4.33624650
15.94629000 8.32500600 8.54056050
16.54256910 5.93887740 8.63752815
18.30505530 8.61013460 9.97277610
18.88199880 7.15929780 9.94948185
19.02418560 5.39287500 4.29372375
18.55122690 4.40356640 5.61823695
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1417 (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) : 0.1451285E+04 (-0.4419125E+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 = 14633.38272976
-Hartree energ DENC = -20152.17795931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05131371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00179590
eigenvalues EBANDS = -1099.81945883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.28478161 eV
energy without entropy = 1451.28657751 energy(sigma->0) = 1451.28538025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216292E+04 (-0.1143191E+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 = 14633.38272976
-Hartree energ DENC = -20152.17795931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05131371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05292137
eigenvalues EBANDS = -2316.16625973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.99269799 eV
energy without entropy = 234.93977661 energy(sigma->0) = 234.97505753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5934647E+03 (-0.5899036E+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 = 14633.38272976
-Hartree energ DENC = -20152.17795931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05131371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01375673
eigenvalues EBANDS = -2909.59177045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.47197738 eV
energy without entropy = -358.48573411 energy(sigma->0) = -358.47656295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7284038E+02 (-0.7254945E+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 = 14633.38272976
-Hartree energ DENC = -20152.17795931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05131371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02537654
eigenvalues EBANDS = -2982.44376630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31235343 eV
energy without entropy = -431.33772996 energy(sigma->0) = -431.32081227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1641173E+01 (-0.1638257E+01)
number of electron 184.0000212 magnetization
augmentation part 8.2904170 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20152.17795931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05131371
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02704248
eigenvalues EBANDS = -2984.08660495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95352613 eV
energy without entropy = -432.98056861 energy(sigma->0) = -432.96254029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600989E+02 (-0.1478403E+02)
number of electron 184.0000172 magnetization
augmentation part 6.3915701 magnetization
Broyden mixing:
rms(total) = 0.20722E+01 rms(broyden)= 0.20714E+01
rms(prec ) = 0.21101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20579.32895921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25087498
PAW double counting = 10088.88019707 -9943.36559877
entropy T*S EENTRO = 0.01600936
eigenvalues EBANDS = -2531.02059169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.94363291 eV
energy without entropy = -386.95964228 energy(sigma->0) = -386.94896937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3402603E+01 (-0.1297834E+01)
number of electron 184.0000168 magnetization
augmentation part 6.0958939 magnetization
Broyden mixing:
rms(total) = 0.10440E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20720.57701013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34912626
PAW double counting = 14932.67107134 -14787.87441816
entropy T*S EENTRO = 0.02403514
eigenvalues EBANDS = -2393.75826953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54102972 eV
energy without entropy = -383.56506487 energy(sigma->0) = -383.54904144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1434240E+01 (-0.1858892E+00)
number of electron 184.0000170 magnetization
augmentation part 6.1944842 magnetization
Broyden mixing:
rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00
rms(prec ) = 0.43829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
2.3115 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20792.92447904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25451575
PAW double counting = 17129.47703283 -16984.88698649
entropy T*S EENTRO = 0.03609645
eigenvalues EBANDS = -2323.68740484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10678999 eV
energy without entropy = -382.14288644 energy(sigma->0) = -382.11882214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5497426E+00 (-0.8423694E-01)
number of electron 184.0000168 magnetization
augmentation part 6.1589566 magnetization
Broyden mixing:
rms(total) = 0.14406E+00 rms(broyden)= 0.14376E+00
rms(prec ) = 0.16494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.2976 1.0668 1.0668 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20878.97048380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57063478
PAW double counting = 18827.89022066 -18683.62022258
entropy T*S EENTRO = 0.03506142
eigenvalues EBANDS = -2241.08669325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55704741 eV
energy without entropy = -381.59210884 energy(sigma->0) = -381.56873455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.4678541E-01 (-0.6004066E-01)
number of electron 184.0000169 magnetization
augmentation part 6.1533047 magnetization
Broyden mixing:
rms(total) = 0.76773E-01 rms(broyden)= 0.76640E-01
rms(prec ) = 0.95008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.2688 1.3851 1.0269 1.0269 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20890.68990187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80016220
PAW double counting = 18832.26284466 -18687.95843398
entropy T*S EENTRO = 0.01597799
eigenvalues EBANDS = -2229.56534636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51026200 eV
energy without entropy = -381.52623999 energy(sigma->0) = -381.51558800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3567434E-01 (-0.4764068E-02)
number of electron 184.0000169 magnetization
augmentation part 6.1526269 magnetization
Broyden mixing:
rms(total) = 0.51150E-01 rms(broyden)= 0.51136E-01
rms(prec ) = 0.68494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.0547 2.0547 1.0870 1.0870 0.8266 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20908.48645864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12959519
PAW double counting = 18850.48828781 -18706.11931552
entropy T*S EENTRO = 0.01208158
eigenvalues EBANDS = -2212.12321344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47458766 eV
energy without entropy = -381.48666924 energy(sigma->0) = -381.47861485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2812603E-01 (-0.1575240E-02)
number of electron 184.0000169 magnetization
augmentation part 6.1502328 magnetization
Broyden mixing:
rms(total) = 0.26726E-01 rms(broyden)= 0.26723E-01
rms(prec ) = 0.42991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.5885 2.5885 1.0942 1.0942 0.9745 0.9745 0.6265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20929.54797488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48768193
PAW double counting = 18839.06743249 -18694.64686847
entropy T*S EENTRO = 0.01174231
eigenvalues EBANDS = -2191.44291037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.44646163 eV
energy without entropy = -381.45820394 energy(sigma->0) = -381.45037573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1314717E-01 (-0.2193746E-02)
number of electron 184.0000169 magnetization
augmentation part 6.1465821 magnetization
Broyden mixing:
rms(total) = 0.16432E-01 rms(broyden)= 0.16427E-01
rms(prec ) = 0.26685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
3.0749 2.5652 1.2352 1.2352 1.0121 1.0121 0.9503 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20953.86192154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86631146
PAW double counting = 18828.37777262 -18683.91309442
entropy T*S EENTRO = 0.01162851
eigenvalues EBANDS = -2167.53844644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.43331446 eV
energy without entropy = -381.44494298 energy(sigma->0) = -381.43719063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8975018E-02 (-0.1252309E-02)
number of electron 184.0000168 magnetization
augmentation part 6.1452081 magnetization
Broyden mixing:
rms(total) = 0.11770E-01 rms(broyden)= 0.11763E-01
rms(prec ) = 0.17518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
3.6133 2.5501 1.5696 1.0178 1.0178 1.2501 1.1455 0.6307 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20969.03157093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99939263
PAW double counting = 18795.24850834 -18650.76562727
entropy T*S EENTRO = 0.01161167
eigenvalues EBANDS = -2152.52903928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.44228948 eV
energy without entropy = -381.45390115 energy(sigma->0) = -381.44616004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1101333E-01 (-0.3676859E-03)
number of electron 184.0000168 magnetization
augmentation part 6.1450181 magnetization
Broyden mixing:
rms(total) = 0.75291E-02 rms(broyden)= 0.75261E-02
rms(prec ) = 0.10819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
4.4907 2.5128 2.2351 1.0839 1.0839 0.6322 1.0434 1.0434 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20979.06116454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06568802
PAW double counting = 18780.23275262 -18635.74328902
entropy T*S EENTRO = 0.01161178
eigenvalues EBANDS = -2142.58333700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.45330280 eV
energy without entropy = -381.46491458 energy(sigma->0) = -381.45717340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8200663E-02 (-0.1353851E-03)
number of electron 184.0000168 magnetization
augmentation part 6.1449741 magnetization
Broyden mixing:
rms(total) = 0.50203E-02 rms(broyden)= 0.50190E-02
rms(prec ) = 0.71031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
5.3827 2.5008 2.5008 1.2772 1.2772 0.6321 1.0340 1.0340 1.1820 0.9017
0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20984.58353408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10046159
PAW double counting = 18782.33080403 -18637.84002894
entropy T*S EENTRO = 0.01161085
eigenvalues EBANDS = -2137.10525227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.46150347 eV
energy without entropy = -381.47311432 energy(sigma->0) = -381.46537375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1012196E-01 (-0.7667451E-04)
number of electron 184.0000168 magnetization
augmentation part 6.1446691 magnetization
Broyden mixing:
rms(total) = 0.32355E-02 rms(broyden)= 0.32344E-02
rms(prec ) = 0.45306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7664
6.0716 2.8975 2.4984 1.8501 1.1865 1.1865 1.0348 1.0348 0.6319 0.9017
0.9517 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20987.78350905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10642611
PAW double counting = 18789.14055976 -18644.64944834
entropy T*S EENTRO = 0.01160957
eigenvalues EBANDS = -2133.92169882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47162543 eV
energy without entropy = -381.48323500 energy(sigma->0) = -381.47549528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8303363E-02 (-0.4264774E-04)
number of electron 184.0000168 magnetization
augmentation part 6.1446478 magnetization
Broyden mixing:
rms(total) = 0.18484E-02 rms(broyden)= 0.18481E-02
rms(prec ) = 0.26580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8247
6.8395 3.2587 2.3009 2.3009 1.1052 1.1052 0.6320 1.1356 1.1356 1.0004
1.0004 1.0189 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20989.29651785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09777521
PAW double counting = 18795.97393151 -18651.48219319
entropy T*S EENTRO = 0.01160960
eigenvalues EBANDS = -2132.40896942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47992879 eV
energy without entropy = -381.49153839 energy(sigma->0) = -381.48379866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4619572E-02 (-0.2584436E-04)
number of electron 184.0000168 magnetization
augmentation part 6.1446172 magnetization
Broyden mixing:
rms(total) = 0.14411E-02 rms(broyden)= 0.14406E-02
rms(prec ) = 0.18716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
7.2889 3.6785 2.3709 2.3709 1.3401 1.3401 1.0524 1.0524 0.6320 0.8677
1.0400 1.0400 0.9955 0.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.03175870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09107751
PAW double counting = 18796.64953941 -18652.15708006
entropy T*S EENTRO = 0.01160930
eigenvalues EBANDS = -2131.67237118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48454836 eV
energy without entropy = -381.49615767 energy(sigma->0) = -381.48841813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2626311E-02 (-0.1343665E-04)
number of electron 184.0000168 magnetization
augmentation part 6.1444857 magnetization
Broyden mixing:
rms(total) = 0.86089E-03 rms(broyden)= 0.86053E-03
rms(prec ) = 0.11240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
7.6722 4.1685 2.4606 2.4606 1.4115 1.4115 1.0898 1.0898 0.6320 1.0974
1.0974 0.9893 0.9893 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.30009514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08696768
PAW double counting = 18797.32024228 -18652.82830837
entropy T*S EENTRO = 0.01160885
eigenvalues EBANDS = -2131.40202532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48717467 eV
energy without entropy = -381.49878352 energy(sigma->0) = -381.49104429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1252104E-02 (-0.6043739E-05)
number of electron 184.0000168 magnetization
augmentation part 6.1444105 magnetization
Broyden mixing:
rms(total) = 0.88402E-03 rms(broyden)= 0.88370E-03
rms(prec ) = 0.10087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
7.9846 4.5936 2.5859 2.5859 1.6890 1.0862 1.0862 0.6320 1.1166 1.1166
1.1901 1.1901 1.0115 1.0115 0.9615 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.46426532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08579991
PAW double counting = 18796.71574249 -18652.22399606
entropy T*S EENTRO = 0.01160909
eigenvalues EBANDS = -2131.23775224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48842678 eV
energy without entropy = -381.50003586 energy(sigma->0) = -381.49229647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5372709E-03 (-0.2079860E-05)
number of electron 184.0000168 magnetization
augmentation part 6.1444668 magnetization
Broyden mixing:
rms(total) = 0.35080E-03 rms(broyden)= 0.35052E-03
rms(prec ) = 0.46726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
8.2762 4.9137 2.6444 2.6444 1.8354 1.1473 1.1473 1.3615 0.6320 1.0953
1.0953 1.0858 1.0858 1.1011 0.8739 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.49904659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08482380
PAW double counting = 18795.94863927 -18651.45679521
entropy T*S EENTRO = 0.01160933
eigenvalues EBANDS = -2131.20263000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48896405 eV
energy without entropy = -381.50057338 energy(sigma->0) = -381.49283383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2724408E-03 (-0.1143723E-05)
number of electron 184.0000168 magnetization
augmentation part 6.1444904 magnetization
Broyden mixing:
rms(total) = 0.37002E-03 rms(broyden)= 0.36984E-03
rms(prec ) = 0.43474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
8.4484 5.1903 2.7645 2.7645 2.0735 1.0838 1.0838 1.3006 1.2001 1.2001
1.0821 1.0821 0.6320 0.9947 0.9947 1.0359 1.1058 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.53038889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08469939
PAW double counting = 18795.64714601 -18651.15531490
entropy T*S EENTRO = 0.01160937
eigenvalues EBANDS = -2131.17142282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48923649 eV
energy without entropy = -381.50084586 energy(sigma->0) = -381.49310628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1665595E-03 (-0.4652695E-06)
number of electron 184.0000168 magnetization
augmentation part 6.1444967 magnetization
Broyden mixing:
rms(total) = 0.23042E-03 rms(broyden)= 0.23038E-03
rms(prec ) = 0.27817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
8.5636 5.5110 3.0006 2.4718 2.2560 1.6337 1.2041 1.2041 1.2713 1.2713
0.6320 1.0842 1.0842 1.1129 1.1129 0.9572 0.9572 0.8947 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.54016580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08451014
PAW double counting = 18795.38753371 -18650.89571276
entropy T*S EENTRO = 0.01160935
eigenvalues EBANDS = -2131.16161305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48940305 eV
energy without entropy = -381.50101240 energy(sigma->0) = -381.49327283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1016536E-03 (-0.5275245E-06)
number of electron 184.0000168 magnetization
augmentation part 6.1444578 magnetization
Broyden mixing:
rms(total) = 0.23341E-03 rms(broyden)= 0.23326E-03
rms(prec ) = 0.25803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
8.5225 5.8984 3.2935 2.6224 2.1692 2.1692 1.2143 1.2143 1.2486 1.2486
0.6320 1.0808 1.0808 1.2058 1.2058 0.9702 0.9702 0.9815 0.9815 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.55935591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08485255
PAW double counting = 18795.75504489 -18651.26330858
entropy T*S EENTRO = 0.01160926
eigenvalues EBANDS = -2131.14278227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48950470 eV
energy without entropy = -381.50111397 energy(sigma->0) = -381.49337446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5695636E-04 (-0.2340021E-06)
number of electron 184.0000168 magnetization
augmentation part 6.1444649 magnetization
Broyden mixing:
rms(total) = 0.62290E-04 rms(broyden)= 0.62247E-04
rms(prec ) = 0.85693E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
8.6513 6.3548 3.9391 2.6157 2.6157 1.9942 1.2405 1.2405 1.3865 1.2474
1.2474 1.0911 1.0911 0.6320 1.1705 0.9979 0.9804 0.9804 0.8792 0.9181
0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.56268758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08465653
PAW double counting = 18795.67829937 -18651.18648643
entropy T*S EENTRO = 0.01160936
eigenvalues EBANDS = -2131.13938826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48956166 eV
energy without entropy = -381.50117102 energy(sigma->0) = -381.49343145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2519886E-04 (-0.2513790E-06)
number of electron 184.0000168 magnetization
augmentation part 6.1444880 magnetization
Broyden mixing:
rms(total) = 0.17917E-03 rms(broyden)= 0.17906E-03
rms(prec ) = 0.18800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
8.6391 6.4207 4.0109 2.5947 2.5947 1.9884 1.1994 1.1994 1.3787 1.2183
1.2183 1.0857 1.0857 1.0590 1.0590 0.9923 0.9923 0.6320 0.8894 0.8318
0.7365 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.57001893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08468888
PAW double counting = 18795.72858419 -18651.23675323
entropy T*S EENTRO = 0.01160939
eigenvalues EBANDS = -2131.13213251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48958686 eV
energy without entropy = -381.50119625 energy(sigma->0) = -381.49345666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2152156E-05 (-0.5039331E-07)
number of electron 184.0000168 magnetization
augmentation part 6.1444880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14633.38272976
-Hartree energ DENC = -20990.57261937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08477998
PAW double counting = 18795.72448903 -18651.23268424
entropy T*S EENTRO = 0.01160936
eigenvalues EBANDS = -2131.12959912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48958901 eV
energy without entropy = -381.50119837 energy(sigma->0) = -381.49345880
--------------------------------------------------------------------------------------------------------
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 -57.5804 2 -57.3818 3 -57.9729 4 -57.6032 5 -57.4992
6 -57.9972 7 -92.9781 8 -93.5354 9 -93.0393 10 -92.8640
11 -92.7470 12 -93.3217 13 -93.4876 14 -93.2666 15 -92.6210
16 -93.2193 17 -79.3012 18 -79.6162 19 -80.4155 20 -80.2407
21 -79.3841 22 -79.9427 23 -80.5804 24 -80.3193 25 -71.8763
26 -72.3561 27 -72.0065 28 -72.1571 29 -72.2200 30 -72.3943
31 -41.6831 32 -41.5728 33 -43.3053 34 -41.2223 35 -41.1669
36 -41.2931 37 -41.7245 38 -41.7594 39 -41.6862 40 -44.8929
41 -44.7959 42 -39.5702 43 -39.7122 44 -39.6120 45 -39.8285
46 -39.6594 47 -39.9200 48 -43.0157 49 -43.1781 50 -41.9693
51 -42.7218 52 -41.6861 53 -41.6527 54 -43.1468 55 -41.3440
56 -41.4091 57 -41.2759 58 -41.8852 59 -41.8940 60 -41.8584
61 -44.8868 62 -44.5142 63 -39.7698 64 -40.0553 65 -39.5896
66 -39.3023 67 -40.3870 68 -40.0703 69 -44.7010 70 -44.2790
71 -42.5870 72 -42.8392
E-fermi : -4.7032 XC(G=0): -1.0304 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1428 2.00000
2 -25.0356 2.00000
3 -24.4885 2.00000
4 -24.4835 2.00000
5 -24.1282 2.00000
6 -23.9742 2.00000
7 -23.4860 2.00000
8 -23.4177 2.00000
9 -20.9657 2.00000
10 -20.5708 2.00000
11 -20.4762 2.00000
12 -19.8623 2.00000
13 -19.8453 2.00000
14 -19.3405 2.00000
15 -17.3268 2.00000
16 -17.1945 2.00000
17 -16.7507 2.00000
18 -16.6696 2.00000
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--------------------------------------------------------------------------------------------------------
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 -0.002 -0.005 -0.013 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 5006.04612 4132.77692 5494.54711 645.99882 -422.25570 1366.88736
Hartree 6970.22300 6255.77166 7764.59037 564.89281 -366.13839 1298.70308
E(xc) -723.46814 -723.88128 -723.57950 0.38968 -0.42246 0.12252
Local -13968.50152-12369.08385-15231.03116 -1207.89286 768.25122 -2662.99648
n-local -65.38708 -63.16716 -65.18307 -2.15532 1.30413 -2.69832
augment 10.95953 9.91090 10.18030 -0.14184 1.33309 -0.09245
Kinetic 2748.12393 2738.69612 2721.38019 -5.69899 23.31312 3.24484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2414060 -6.2139380 -16.3330276 -4.6077111 5.3850179 3.1705465
in kB -1.6451524 -1.1062034 -2.9076007 -0.8202634 0.9586393 0.5644197
external PRESSURE = -1.8863188 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.466E+02 -.590E+02 -.291E+02 -.163E-12 0.455E-12 0.291E-12 -.466E+02 0.590E+02 0.291E+02 0.122E-02 -.130E-02 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37533 10.54424 4.84032 -0.267172 0.103488 -0.120397
7.93460 7.94387 4.09096 0.021741 0.086042 0.011624
4.02306 9.12483 3.34857 0.040646 -0.098242 -0.024394
19.36121 12.79070 7.36433 -0.089813 -0.721591 -0.051037
16.44634 11.60768 7.29394 0.427208 0.631676 0.278036
17.93339 15.50587 7.36324 -0.074442 0.110506 0.010051
7.98098 9.80444 4.20007 0.062515 0.059170 -0.147662
4.97183 10.71999 3.61645 0.037836 0.008058 -0.044533
10.73358 10.78015 5.34636 -0.214148 -0.102787 -0.483513
13.43620 9.47726 5.40942 0.750446 1.081221 0.616869
11.16289 8.45221 7.23953 0.174738 -0.098238 -1.095541
18.20482 11.47134 6.60946 -0.251077 0.345230 -0.449545
19.33793 14.50950 6.68324 -0.014372 -0.410726 0.262172
19.15080 8.43039 6.59852 0.091912 0.029540 -0.829194
17.25143 6.40861 5.57489 -2.035855 0.316848 -1.840219
17.01305 7.34613 8.42979 2.042195 -0.391356 1.276546
8.37543 10.49681 2.74821 -0.210993 -0.021307 -0.060856
9.16856 10.19629 5.26523 0.805612 0.264328 0.308496
5.71201 11.23292 2.19680 0.303062 -0.363270 0.578691
3.90712 11.94430 4.00369 0.445985 0.112711 -0.181023
18.22537 11.62857 4.92782 0.286540 0.847120 0.637310
18.81375 9.98157 6.99986 -0.146822 0.316741 0.090795
19.23847 14.27524 5.03692 -0.094403 0.092448 -0.257067
20.76681 15.30256 6.92523 0.433460 1.047640 0.770242
11.78330 9.53677 5.98024 0.156212 -0.193847 0.190950
10.30102 9.22014 8.48229 -0.624264 0.003899 0.151345
14.23838 11.07293 5.57384 0.246594 0.275116 -2.051212
17.78727 7.37923 6.83103 0.478078 1.116718 2.031040
18.17763 7.73532 9.80939 -7.108125 -4.225432 -4.180722
18.23443 5.18176 4.99485 2.878774 -1.570586 -1.119370
6.02173 9.96747 5.71365 0.017895 0.043688 -0.022728
6.60621 11.56707 5.19693 0.015273 -0.109407 -0.003265
7.59847 10.87316 2.27587 0.131928 -0.038314 0.051935
7.78825 7.49547 5.08210 -0.040185 -0.059703 0.067034
8.88974 7.57127 3.69579 0.038193 -0.016279 -0.039091
7.13504 7.59903 3.42605 -0.104585 -0.098181 -0.086005
3.22627 9.24287 2.59295 0.087719 -0.007939 0.087085
3.55998 8.76288 4.28487 0.052639 0.039017 -0.117729
4.71181 8.33671 2.99183 -0.132387 0.075871 0.053434
5.16930 11.68915 1.55299 -0.377144 0.312180 -0.430394
3.06472 11.71045 4.40028 -0.398261 -0.128082 0.193810
11.21956 11.19777 3.97316 -0.110157 -0.146180 0.368930
10.71005 11.96150 6.24530 -0.073112 0.071913 0.088726
14.16722 8.37161 6.20777 -0.451917 0.518501 -0.411838
13.49949 9.25651 3.95696 0.059262 -0.210029 -0.322335
10.23044 7.47364 6.59488 0.027069 0.042597 0.134780
12.35303 7.77338 7.78443 0.173998 -0.128045 0.200327
9.34018 9.52948 8.31795 0.272852 -0.000769 0.155449
10.79702 9.79925 9.14260 -0.003921 0.291860 0.296211
14.85683 11.49315 4.74241 -1.710007 -1.277543 2.440741
14.46794 11.51557 6.48693 -0.797021 -0.250837 -1.272936
19.29256 12.80211 8.46796 -0.165436 0.017828 -0.104539
20.34713 12.34517 7.15416 0.241626 0.123515 -0.052883
18.57324 12.53549 4.66213 -0.317198 -0.906798 0.217718
16.43807 11.34019 8.36054 0.105307 0.254813 0.188871
15.71831 10.93163 6.81651 1.093814 -0.156907 0.104341
16.05012 12.66626 7.16676 0.428789 -0.891228 0.222739
17.91656 16.50517 6.91633 -0.078504 0.220205 -0.019780
17.99304 15.61232 8.45595 0.019238 0.013541 0.029434
16.98250 15.01648 7.12916 -0.192454 -0.032109 -0.013901
19.46774 15.03775 4.48207 0.000607 -0.033964 -0.093413
20.79382 16.03058 7.59858 -0.045412 -0.797993 -0.721697
19.50750 8.33517 5.11863 -0.096765 0.006344 0.455684
20.32147 8.01862 7.40115 0.115711 -0.044895 0.176364
15.95924 5.77949 6.01846 0.171785 0.042469 0.099978
16.95743 7.27082 4.33625 0.185419 -0.330699 0.524107
15.94629 8.32501 8.54056 -0.473961 0.444025 0.051052
16.54257 5.93888 8.63753 -0.036552 0.192533 0.003558
18.30506 8.61013 9.97278 1.328414 7.220225 1.546210
18.88200 7.15930 9.94948 4.409280 -3.327762 0.967447
19.02419 5.39288 4.29372 -1.573432 -0.339393 1.342118
18.55123 4.40357 5.61824 -0.350480 0.750818 -0.633433
-----------------------------------------------------------------------------------
total drift: -0.030402 -0.028279 -0.026400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.4895890106 eV
energy without entropy= -381.5011983705 energy(sigma->0) = -381.49345880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.489 0.013 2.173
2 0.673 1.510 0.017 2.200
3 0.671 1.498 0.017 2.185
4 0.672 1.489 0.013 2.174
5 0.673 1.490 0.017 2.180
6 0.673 1.517 0.017 2.207
7 0.668 0.966 0.339 1.974
8 0.671 0.952 0.313 1.937
9 0.675 0.948 0.256 1.878
10 0.673 0.947 0.218 1.837
11 0.681 0.991 0.241 1.913
12 0.662 0.927 0.310 1.899
13 0.675 0.980 0.334 1.989
14 0.673 0.965 0.275 1.913
15 0.682 1.020 0.277 1.980
16 0.680 0.943 0.200 1.823
17 1.245 2.945 0.010 4.200
18 1.236 2.967 0.005 4.208
19 1.241 2.959 0.010 4.211
20 1.244 2.950 0.011 4.205
21 1.247 2.916 0.010 4.173
22 1.234 2.976 0.005 4.215
23 1.243 2.955 0.010 4.208
24 1.245 2.937 0.010 4.192
25 0.973 2.188 0.006 3.167
26 0.962 2.251 0.014 3.227
27 0.958 2.168 0.011 3.137
28 0.977 2.219 0.006 3.202
29 0.972 2.325 0.019 3.316
30 0.967 2.206 0.013 3.186
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.158 0.006 0.000 0.165
41 0.158 0.006 0.000 0.164
42 0.148 0.001 0.000 0.149
43 0.153 0.001 0.000 0.154
44 0.145 0.001 0.000 0.146
45 0.154 0.001 0.000 0.154
46 0.151 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.137 0.003 0.000 0.140
51 0.155 0.004 0.000 0.160
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.141 0.005 0.000 0.147
55 0.162 0.002 0.000 0.164
56 0.160 0.003 0.000 0.163
57 0.156 0.002 0.000 0.157
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.148 0.005 0.000 0.154
63 0.148 0.001 0.000 0.149
64 0.154 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.147 0.001 0.000 0.148
67 0.155 0.001 0.000 0.156
68 0.150 0.001 0.000 0.151
69 0.200 0.007 0.000 0.207
70 0.191 0.006 0.000 0.198
71 0.146 0.003 0.000 0.150
72 0.154 0.003 0.000 0.158
--------------------------------------------------
tot 33.11 55.71 3.00 91.82
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 644.852
User time (sec): 571.836
System time (sec): 73.015
Elapsed time (sec): 646.255
Maximum memory used (kb): 1289188.
Average memory used (kb): N/A
Minor page faults: 397546
Major page faults: 0
Voluntary context switches: 11738