iterations/neb0_image06_iter69_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 12:57:43
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 0.216 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.268 0.396 0.279- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.138 0.455 0.229- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.645 0.643 0.485- 53 1.11 52 1.11 13 1.84 12 1.91
5 0.550 0.581 0.491- 56 1.06 55 1.09 57 1.12 12 1.88
6 0.595 0.776 0.485- 60 1.09 58 1.09 59 1.10 13 1.84
7 0.269 0.489 0.285- 18 1.64 17 1.65 2 1.85 1 1.87
8 0.169 0.535 0.247- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.362- 43 1.49 42 1.51 18 1.68 25 1.75
10 0.449 0.471 0.360- 45 1.43 44 1.52 25 1.75 27 1.81
11 0.375 0.421 0.488- 47 1.48 46 1.50 26 1.70 25 1.75
12 0.607 0.575 0.439- 22 1.66 21 1.67 5 1.88 4 1.91
13 0.642 0.728 0.439- 24 1.64 23 1.66 6 1.84 4 1.84
14 0.636 0.421 0.435- 64 1.47 63 1.52 22 1.64 28 1.73
15 0.572 0.322 0.366- 65 1.52 66 1.53 28 1.67 30 1.71
16 0.565 0.368 0.559- 67 1.46 68 1.51 29 1.71 28 1.80
17 0.283 0.523 0.189- 33 0.98 7 1.65
18 0.307 0.510 0.358- 7 1.64 9 1.68
19 0.194 0.561 0.152- 40 0.96 8 1.68
20 0.133 0.596 0.274- 41 0.95 8 1.67
21 0.602 0.583 0.328- 54 1.01 12 1.67
22 0.626 0.499 0.461- 14 1.64 12 1.66
23 0.638 0.715 0.330- 61 0.97 13 1.66
24 0.689 0.768 0.455- 62 0.99 13 1.64
25 0.394 0.474 0.403- 9 1.75 11 1.75 10 1.75
26 0.346 0.461 0.571- 49 1.01 48 1.02 11 1.70
27 0.473 0.553 0.358- 50 1.00 51 1.08 10 1.81
28 0.589 0.370 0.450- 15 1.67 14 1.73 16 1.80
29 0.600 0.386 0.645- 69 1.00 70 1.01 16 1.71
30 0.605 0.259 0.326- 72 1.02 71 1.03 15 1.71
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.352- 1 1.11
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.374 0.345- 2 1.10
35 0.300 0.378 0.252- 2 1.10
36 0.241 0.379 0.234- 2 1.09
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.96
41 0.106 0.584 0.300- 20 0.95
42 0.375 0.559 0.270- 9 1.51
43 0.361 0.597 0.422- 9 1.49
44 0.477 0.423 0.416- 10 1.52
45 0.451 0.456 0.267- 10 1.43
46 0.344 0.372 0.447- 11 1.50
47 0.415 0.388 0.524- 11 1.48
48 0.315 0.475 0.560- 26 1.02
49 0.364 0.489 0.615- 26 1.01
50 0.496 0.574 0.318- 27 1.00
51 0.473 0.579 0.421- 27 1.08
52 0.642 0.642 0.559- 4 1.11
53 0.678 0.621 0.472- 4 1.11
54 0.614 0.627 0.307- 21 1.01
55 0.551 0.573 0.563- 5 1.09
56 0.529 0.543 0.466- 5 1.06
57 0.533 0.631 0.479- 5 1.12
58 0.594 0.826 0.455- 6 1.09
59 0.596 0.781 0.558- 6 1.10
60 0.563 0.751 0.469- 6 1.09
61 0.645 0.753 0.292- 23 0.97
62 0.690 0.803 0.501- 24 0.99
63 0.647 0.417 0.336- 14 1.52
64 0.674 0.401 0.488- 14 1.47
65 0.528 0.290 0.396- 15 1.52
66 0.562 0.365 0.283- 15 1.53
67 0.528 0.416 0.564- 16 1.46
68 0.548 0.298 0.570- 16 1.51
69 0.607 0.434 0.660- 29 1.00
70 0.627 0.357 0.658- 29 1.01
71 0.630 0.270 0.281- 30 1.03
72 0.614 0.221 0.367- 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)
0.215899520 0.526592410 0.327632590
0.267956080 0.396317070 0.278827350
0.137591370 0.455495710 0.228704870
0.644844900 0.642653640 0.485462470
0.549647020 0.581283340 0.490889420
0.594856700 0.775605700 0.484976100
0.268755730 0.488912960 0.285117450
0.169255680 0.535386480 0.246750420
0.359935510 0.538058450 0.362112030
0.448517140 0.470811910 0.360233290
0.374985470 0.421391980 0.488148400
0.606571120 0.574996320 0.438865110
0.641770360 0.727658940 0.439180490
0.635528150 0.420790180 0.434686110
0.571630650 0.321855460 0.365605610
0.565013410 0.368471800 0.558984020
0.282524960 0.522776750 0.188509720
0.307192580 0.509806430 0.357691230
0.193582000 0.561304690 0.152090440
0.133454030 0.596104490 0.273571520
0.601888400 0.583214330 0.328409170
0.626350090 0.499352570 0.460621210
0.638187720 0.714636600 0.330301540
0.688789820 0.767791180 0.454751670
0.394136660 0.474142370 0.403115080
0.346483560 0.460845340 0.571003350
0.473336740 0.553031260 0.358275440
0.589233160 0.370366360 0.449543770
0.600487410 0.386060740 0.645184800
0.604659280 0.258986430 0.326041810
0.204214510 0.498065130 0.386099630
0.223812430 0.577598760 0.351545130
0.257037680 0.542766350 0.157122790
0.262877730 0.373747090 0.344651380
0.299718580 0.377694550 0.252278900
0.241436280 0.379277710 0.234454540
0.111052590 0.461507660 0.178356060
0.122174360 0.437657600 0.291217210
0.160404040 0.415878560 0.205185230
0.175335820 0.584232190 0.109108320
0.105629220 0.583986260 0.299698450
0.375411190 0.559093680 0.270311210
0.360690560 0.596978820 0.422403050
0.476606040 0.422715150 0.415612110
0.450672230 0.456419220 0.266809030
0.343985870 0.371730740 0.446504730
0.415449690 0.388221060 0.523786510
0.314514130 0.475460240 0.559921960
0.363556980 0.489217300 0.614921600
0.495731210 0.573938590 0.317774980
0.472641690 0.579437820 0.421035950
0.642309680 0.642067480 0.559141990
0.677945190 0.620521570 0.471560360
0.614477490 0.626885500 0.306855280
0.550695160 0.572532200 0.562837780
0.528607860 0.542720210 0.466456990
0.533133180 0.630952670 0.479195600
0.594093020 0.825561870 0.455147100
0.596467070 0.781394220 0.557849870
0.563250660 0.750934970 0.469281490
0.645403320 0.752502410 0.292440770
0.689944370 0.803237360 0.500793390
0.646786270 0.417376580 0.336285010
0.674449940 0.400641420 0.487739810
0.528475070 0.289904740 0.396396590
0.561659680 0.364697800 0.283142310
0.528077090 0.416048410 0.564432850
0.548113000 0.297574690 0.569592130
0.606555350 0.433899520 0.660180770
0.627285860 0.356795630 0.658051730
0.629641490 0.269896240 0.281313370
0.614289060 0.220831070 0.367027700
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)
0.21589952 0.52659241 0.32763259
0.26795608 0.39631707 0.27882735
0.13759137 0.45549571 0.22870487
0.64484490 0.64265364 0.48546247
0.54964702 0.58128334 0.49088942
0.59485670 0.77560570 0.48497610
0.26875573 0.48891296 0.28511745
0.16925568 0.53538648 0.24675042
0.35993551 0.53805845 0.36211203
0.44851714 0.47081191 0.36023329
0.37498547 0.42139198 0.48814840
0.60657112 0.57499632 0.43886511
0.64177036 0.72765894 0.43918049
0.63552815 0.42079018 0.43468611
0.57163065 0.32185546 0.36560561
0.56501341 0.36847180 0.55898402
0.28252496 0.52277675 0.18850972
0.30719258 0.50980643 0.35769123
0.19358200 0.56130469 0.15209044
0.13345403 0.59610449 0.27357152
0.60188840 0.58321433 0.32840917
0.62635009 0.49935257 0.46062121
0.63818772 0.71463660 0.33030154
0.68878982 0.76779118 0.45475167
0.39413666 0.47414237 0.40311508
0.34648356 0.46084534 0.57100335
0.47333674 0.55303126 0.35827544
0.58923316 0.37036636 0.44954377
0.60048741 0.38606074 0.64518480
0.60465928 0.25898643 0.32604181
0.20421451 0.49806513 0.38609963
0.22381243 0.57759876 0.35154513
0.25703768 0.54276635 0.15712279
0.26287773 0.37374709 0.34465138
0.29971858 0.37769455 0.25227890
0.24143628 0.37927771 0.23445454
0.11105259 0.46150766 0.17835606
0.12217436 0.43765760 0.29121721
0.16040404 0.41587856 0.20518523
0.17533582 0.58423219 0.10910832
0.10562922 0.58398626 0.29969845
0.37541119 0.55909368 0.27031121
0.36069056 0.59697882 0.42240305
0.47660604 0.42271515 0.41561211
0.45067223 0.45641922 0.26680903
0.34398587 0.37173074 0.44650473
0.41544969 0.38822106 0.52378651
0.31451413 0.47546024 0.55992196
0.36355698 0.48921730 0.61492160
0.49573121 0.57393859 0.31777498
0.47264169 0.57943782 0.42103595
0.64230968 0.64206748 0.55914199
0.67794519 0.62052157 0.47156036
0.61447749 0.62688550 0.30685528
0.55069516 0.57253220 0.56283778
0.52860786 0.54272021 0.46645699
0.53313318 0.63095267 0.47919560
0.59409302 0.82556187 0.45514710
0.59646707 0.78139422 0.55784987
0.56325066 0.75093497 0.46928149
0.64540332 0.75250241 0.29244077
0.68994437 0.80323736 0.50079339
0.64678627 0.41737658 0.33628501
0.67444994 0.40064142 0.48773981
0.52847507 0.28990474 0.39639659
0.56165968 0.36469780 0.28314231
0.52807709 0.41604841 0.56443285
0.54811300 0.29757469 0.56959213
0.60655535 0.43389952 0.66018077
0.62728586 0.35679563 0.65805173
0.62964149 0.26989624 0.28131337
0.61428906 0.22083107 0.36702770
position of ions in cartesian coordinates (Angst):
6.47698560 10.53184820 4.91448885
8.03868240 7.92634140 4.18241025
4.12774110 9.10991420 3.43057305
19.34534700 12.85307280 7.28193705
16.48941060 11.62566680 7.36334130
17.84570100 15.51211400 7.27464150
8.06267190 9.77825920 4.27676175
5.07767040 10.70772960 3.70125630
10.79806530 10.76116900 5.43168045
13.45551420 9.41623820 5.40349935
11.24956410 8.42783960 7.32222600
18.19713360 11.49992640 6.58297665
19.25311080 14.55317880 6.58770735
19.06584450 8.41580360 6.52029165
17.14891950 6.43710920 5.48408415
16.95040230 7.36943600 8.38476030
8.47574880 10.45553500 2.82764580
9.21577740 10.19612860 5.36536845
5.80746000 11.22609380 2.28135660
4.00362090 11.92208980 4.10357280
18.05665200 11.66428660 4.92613755
18.79050270 9.98705140 6.90931815
19.14563160 14.29273200 4.95452310
20.66369460 15.35582360 6.82127505
11.82409980 9.48284740 6.04672620
10.39450680 9.21690680 8.56505025
14.20010220 11.06062520 5.37413160
17.67699480 7.40732720 6.74315655
18.01462230 7.72121480 9.67777200
18.13977840 5.17972860 4.89062715
6.12643530 9.96130260 5.79149445
6.71437290 11.55197520 5.27317695
7.71113040 10.85532700 2.35684185
7.88633190 7.47494180 5.16977070
8.99155740 7.55389100 3.78418350
7.24308840 7.58555420 3.51681810
3.33157770 9.23015320 2.67534090
3.66523080 8.75315200 4.36825815
4.81212120 8.31757120 3.07777845
5.26007460 11.68464380 1.63662480
3.16887660 11.67972520 4.49547675
11.26233570 11.18187360 4.05466815
10.82071680 11.93957640 6.33604575
14.29818120 8.45430300 6.23418165
13.52016690 9.12838440 4.00213545
10.31957610 7.43461480 6.69757095
12.46349070 7.76442120 7.85679765
9.43542390 9.50920480 8.39882940
10.90670940 9.78434600 9.22382400
14.87193630 11.47877180 4.76662470
14.17925070 11.58875640 6.31553925
19.26929040 12.84134960 8.38712985
20.33835570 12.41043140 7.07340540
18.43432470 12.53771000 4.60282920
16.52085480 11.45064400 8.44256670
15.85823580 10.85440420 6.99685485
15.99399540 12.61905340 7.18793400
17.82279060 16.51123740 6.82720650
17.89401210 15.62788440 8.36774805
16.89751980 15.01869940 7.03922235
19.36209960 15.05004820 4.38661155
20.69833110 16.06474720 7.51190085
19.40358810 8.34753160 5.04427515
20.23349820 8.01282840 7.31609715
15.85425210 5.79809480 5.94594885
16.84979040 7.29395600 4.24713465
15.84231270 8.32096820 8.46649275
16.44339000 5.95149380 8.54388195
18.19666050 8.67799040 9.90271155
18.81857580 7.13591260 9.87077595
18.88924470 5.39792480 4.21970055
18.42867180 4.41662140 5.50541550
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2393
Maximum index for augmentation-charges 1426 (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) : 0.1451265E+04 (-0.4422001E+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 = 14856.33402434
-Hartree energ DENC = -20372.26869994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20744885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01669391
eigenvalues EBANDS = -1102.87398057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.26543878 eV
energy without entropy = 1451.24874487 energy(sigma->0) = 1451.25987414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223915E+04 (-0.1148151E+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 = 14856.33402434
-Hartree energ DENC = -20372.26869994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20744885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03823275
eigenvalues EBANDS = -2326.81037300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.35058519 eV
energy without entropy = 227.31235244 energy(sigma->0) = 227.33784094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5922983E+03 (-0.5887849E+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 = 14856.33402434
-Hartree energ DENC = -20372.26869994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20744885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01833706
eigenvalues EBANDS = -2919.08882359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.94776109 eV
energy without entropy = -364.96609814 energy(sigma->0) = -364.95387344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6782605E+02 (-0.6756063E+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 = 14856.33402434
-Hartree energ DENC = -20372.26869994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20744885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03353733
eigenvalues EBANDS = -2986.93007515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77381238 eV
energy without entropy = -432.80734971 energy(sigma->0) = -432.78499149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1491188E+01 (-0.1489072E+01)
number of electron 184.0000074 magnetization
augmentation part 8.2907654 magnetization
Broyden mixing:
rms(total) = 0.42757E+01 rms(broyden)= 0.42732E+01
rms(prec ) = 0.44359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -20372.26869994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20744885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03425507
eigenvalues EBANDS = -2988.42198126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.26500075 eV
energy without entropy = -434.29925581 energy(sigma->0) = -434.27641910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604698E+02 (-0.1496084E+02)
number of electron 184.0000060 magnetization
augmentation part 6.3891982 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20822E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -20801.22559819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47397723
PAW double counting = 10150.17973089 -10004.70004854
entropy T*S EENTRO = 0.01522149
eigenvalues EBANDS = -2533.53703173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21801892 eV
energy without entropy = -388.23324040 energy(sigma->0) = -388.22309275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476122E+01 (-0.1268311E+01)
number of electron 184.0000059 magnetization
augmentation part 6.1006759 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
1.2936 1.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -20943.28601471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60390172
PAW double counting = 15076.91450020 -14932.15684433
entropy T*S EENTRO = 0.01486488
eigenvalues EBANDS = -2395.40803475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.74189705 eV
energy without entropy = -384.75676192 energy(sigma->0) = -384.74685201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459700E+01 (-0.1830358E+00)
number of electron 184.0000061 magnetization
augmentation part 6.1957210 magnetization
Broyden mixing:
rms(total) = 0.41557E+00 rms(broyden)= 0.41554E+00
rms(prec ) = 0.43449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3192 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21017.94069387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60282112
PAW double counting = 17353.91962011 -17209.37897607
entropy T*S EENTRO = 0.01253741
eigenvalues EBANDS = -2323.07323575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28219711 eV
energy without entropy = -383.29473452 energy(sigma->0) = -383.28637624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5739807E+00 (-0.5699338E-01)
number of electron 184.0000060 magnetization
augmentation part 6.1630926 magnetization
Broyden mixing:
rms(total) = 0.87172E-01 rms(broyden)= 0.87117E-01
rms(prec ) = 0.10845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
2.2678 1.0586 1.0586 1.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21104.95543380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88766343
PAW double counting = 19075.28342941 -18931.05848681
entropy T*S EENTRO = 0.01163724
eigenvalues EBANDS = -2239.45275579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70821639 eV
energy without entropy = -382.71985363 energy(sigma->0) = -382.71209547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5666643E-01 (-0.1156318E-01)
number of electron 184.0000060 magnetization
augmentation part 6.1508331 magnetization
Broyden mixing:
rms(total) = 0.64217E-01 rms(broyden)= 0.64198E-01
rms(prec ) = 0.80869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.1793 1.1146 1.1146 0.8826 1.6823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21129.04550615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38156181
PAW double counting = 19077.91951038 -18933.62834549
entropy T*S EENTRO = 0.01161548
eigenvalues EBANDS = -2215.86611593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65154996 eV
energy without entropy = -382.66316544 energy(sigma->0) = -382.65542179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2861267E-01 (-0.1580341E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1547638 magnetization
Broyden mixing:
rms(total) = 0.34827E-01 rms(broyden)= 0.34822E-01
rms(prec ) = 0.52301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
2.3266 2.3266 1.0081 1.0081 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21145.82772059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61798094
PAW double counting = 19066.65802219 -18922.29798133
entropy T*S EENTRO = 0.01160593
eigenvalues EBANDS = -2199.36057437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62293729 eV
energy without entropy = -382.63454322 energy(sigma->0) = -382.62680593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2144157E-01 (-0.1802979E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1524598 magnetization
Broyden mixing:
rms(total) = 0.20816E-01 rms(broyden)= 0.20811E-01
rms(prec ) = 0.33812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
3.0227 2.5232 1.1308 1.1308 0.9782 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21170.02832792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03676636
PAW double counting = 19074.90900274 -18930.50395972
entropy T*S EENTRO = 0.01159843
eigenvalues EBANDS = -2175.60230556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60149572 eV
energy without entropy = -382.61309416 energy(sigma->0) = -382.60536187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2315176E-02 (-0.1575617E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1491095 magnetization
Broyden mixing:
rms(total) = 0.15330E-01 rms(broyden)= 0.15325E-01
rms(prec ) = 0.23051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
3.3701 2.4768 1.3354 1.3354 1.0572 1.0572 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21188.08291089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26889203
PAW double counting = 19052.00927384 -18907.57671883
entropy T*S EENTRO = 0.01159669
eigenvalues EBANDS = -2157.80504333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59918055 eV
energy without entropy = -382.61077724 energy(sigma->0) = -382.60304611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1299028E-01 (-0.1158789E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1457418 magnetization
Broyden mixing:
rms(total) = 0.13981E-01 rms(broyden)= 0.13971E-01
rms(prec ) = 0.17912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
3.7318 2.4907 1.6733 1.1397 1.1397 0.9807 0.9807 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21200.10218511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36686590
PAW double counting = 19040.07780602 -18895.64141225
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -2145.90057159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61217082 eV
energy without entropy = -382.62376709 energy(sigma->0) = -382.61603625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9911642E-02 (-0.3492040E-03)
number of electron 184.0000060 magnetization
augmentation part 6.1472593 magnetization
Broyden mixing:
rms(total) = 0.61784E-02 rms(broyden)= 0.61742E-02
rms(prec ) = 0.93676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.9055 2.4564 2.4564 1.1411 1.1411 1.1291 1.1291 1.0106 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21207.32093696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39983592
PAW double counting = 19030.49870350 -18886.05743614
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -2138.72957482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62208247 eV
energy without entropy = -382.63367856 energy(sigma->0) = -382.62594783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8709269E-02 (-0.1570346E-03)
number of electron 184.0000060 magnetization
augmentation part 6.1474808 magnetization
Broyden mixing:
rms(total) = 0.58804E-02 rms(broyden)= 0.58784E-02
rms(prec ) = 0.72875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
5.9508 2.7667 2.3885 1.0787 1.0787 1.1167 1.1167 1.1023 1.1023 1.0324
0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21213.10272123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42704347
PAW double counting = 19029.22882672 -18884.78578452
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -2132.98548217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63079174 eV
energy without entropy = -382.64238779 energy(sigma->0) = -382.63465709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7002828E-02 (-0.8346740E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1476617 magnetization
Broyden mixing:
rms(total) = 0.38792E-02 rms(broyden)= 0.38781E-02
rms(prec ) = 0.48808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
6.0395 2.8764 2.4136 1.1603 1.1603 1.2234 1.2234 1.1155 1.1155 1.0487
0.7898 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21215.20848780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42406056
PAW double counting = 19028.92967320 -18884.48486331
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -2130.88550320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63779456 eV
energy without entropy = -382.64939061 energy(sigma->0) = -382.64165991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7527376E-02 (-0.6303622E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1466563 magnetization
Broyden mixing:
rms(total) = 0.38983E-02 rms(broyden)= 0.38969E-02
rms(prec ) = 0.44615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
6.6013 3.2887 2.2963 2.2963 1.0250 1.0250 1.2164 1.2164 1.0428 1.0428
0.8989 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21216.02958733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42106555
PAW double counting = 19037.43814594 -18892.99551551
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2130.06675656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64532194 eV
energy without entropy = -382.65691797 energy(sigma->0) = -382.64918728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5507200E-02 (-0.3304699E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1467232 magnetization
Broyden mixing:
rms(total) = 0.22809E-02 rms(broyden)= 0.22807E-02
rms(prec ) = 0.26018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
7.4008 3.6900 2.4339 2.4339 1.0846 1.0846 1.0632 1.0632 1.1390 1.1390
1.1458 0.9087 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21216.89281890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41272281
PAW double counting = 19041.78509423 -18897.34142872
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2129.20172453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65082914 eV
energy without entropy = -382.66242517 energy(sigma->0) = -382.65469448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2354779E-02 (-0.2221731E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1471063 magnetization
Broyden mixing:
rms(total) = 0.12646E-02 rms(broyden)= 0.12630E-02
rms(prec ) = 0.14836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
7.7434 4.0857 2.4749 2.4749 1.0639 1.0639 1.0699 1.0699 1.2060 1.2060
1.1342 1.1342 0.9326 0.8180 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.15635074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40765490
PAW double counting = 19041.19553276 -18896.75135427
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2128.93599253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65318392 eV
energy without entropy = -382.66477995 energy(sigma->0) = -382.65704926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1034445E-02 (-0.3302721E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1469536 magnetization
Broyden mixing:
rms(total) = 0.76725E-03 rms(broyden)= 0.76703E-03
rms(prec ) = 0.93713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
8.1108 4.4884 2.5577 2.5577 1.0804 1.0804 1.4035 1.4035 1.0875 1.0875
1.0951 1.0951 1.1001 0.9100 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.24826510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40622940
PAW double counting = 19041.56557271 -18897.12160089
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2128.84348046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65421836 eV
energy without entropy = -382.66581439 energy(sigma->0) = -382.65808371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7844513E-03 (-0.4522303E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1469828 magnetization
Broyden mixing:
rms(total) = 0.55554E-03 rms(broyden)= 0.55512E-03
rms(prec ) = 0.65782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
8.1627 5.0028 2.5651 2.5651 2.0322 1.0504 1.0504 1.2785 1.2785 1.0630
1.0630 1.0589 1.0589 0.9340 0.8674 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.28003597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40402236
PAW double counting = 19040.35586291 -18895.91152723
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2128.81065086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65500281 eV
energy without entropy = -382.66659885 energy(sigma->0) = -382.65886816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3501091E-03 (-0.8096422E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1469705 magnetization
Broyden mixing:
rms(total) = 0.31404E-03 rms(broyden)= 0.31400E-03
rms(prec ) = 0.39392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
8.4118 5.3615 3.0330 2.5938 2.2115 1.0799 1.0799 1.2192 1.2192 1.2018
1.0684 1.0684 1.1115 1.1115 0.9144 0.9144 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.30802707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40407930
PAW double counting = 19039.86402739 -18895.41993404
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.78282448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65535292 eV
energy without entropy = -382.66694896 energy(sigma->0) = -382.65921827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2136173E-03 (-0.1525002E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1470442 magnetization
Broyden mixing:
rms(total) = 0.43309E-03 rms(broyden)= 0.43278E-03
rms(prec ) = 0.46666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9167
8.3301 5.6078 3.0523 2.5540 2.1744 1.0542 1.0542 1.3219 1.3219 1.0428
1.0428 1.2451 1.0781 1.0781 0.9605 0.9214 0.9214 0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.34790924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40417505
PAW double counting = 19039.24615744 -18894.80201672
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.74329905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65556654 eV
energy without entropy = -382.66716258 energy(sigma->0) = -382.65943189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4877761E-04 (-0.1804312E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1470231 magnetization
Broyden mixing:
rms(total) = 0.30599E-03 rms(broyden)= 0.30597E-03
rms(prec ) = 0.33506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
8.5721 5.7283 3.3223 2.4907 2.3460 1.0780 1.0780 1.1836 1.1836 1.4342
1.4342 1.1037 1.1037 1.0774 1.0774 1.1220 0.9176 0.8819 0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.36570360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40458583
PAW double counting = 19039.61748085 -18895.17345708
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.72584729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65561532 eV
energy without entropy = -382.66721136 energy(sigma->0) = -382.65948066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7031209E-04 (-0.4276329E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1469540 magnetization
Broyden mixing:
rms(total) = 0.15688E-03 rms(broyden)= 0.15649E-03
rms(prec ) = 0.17723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
8.6325 5.9540 3.6461 2.5655 2.4063 1.6567 1.0642 1.0642 1.1180 1.1180
1.1573 1.1573 1.2688 1.2688 1.0072 1.0072 1.1032 0.8447 0.8447 0.8965
0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.38255342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40475414
PAW double counting = 19039.77924052 -18895.33524438
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.70920846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65568563 eV
energy without entropy = -382.66728167 energy(sigma->0) = -382.65955098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2950571E-04 (-0.1098166E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1469699 magnetization
Broyden mixing:
rms(total) = 0.11792E-03 rms(broyden)= 0.11789E-03
rms(prec ) = 0.13152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9581
8.6819 6.3013 4.0477 2.5824 2.5824 1.9992 1.0885 1.0885 1.1226 1.1226
1.2939 1.2939 1.1173 1.1173 1.0872 1.0872 1.0547 0.8484 0.8484 0.9965
0.8870 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.38391334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40449348
PAW double counting = 19039.67804437 -18895.23391806
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.70774756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65571514 eV
energy without entropy = -382.66731117 energy(sigma->0) = -382.65958048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1991250E-04 (-0.7212784E-07)
number of electron 184.0000060 magnetization
augmentation part 6.1469818 magnetization
Broyden mixing:
rms(total) = 0.60928E-04 rms(broyden)= 0.60898E-04
rms(prec ) = 0.70974E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
8.7655 6.5422 4.4297 2.7179 2.5451 2.1396 1.1102 1.1102 1.1412 1.1412
1.2427 1.2427 1.1441 1.1441 1.2720 1.2720 1.0653 1.0653 0.8396 0.8396
0.9062 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.38841923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40453662
PAW double counting = 19039.74870872 -18895.30455294
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.70333419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65573505 eV
energy without entropy = -382.66733109 energy(sigma->0) = -382.65960039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1110458E-04 (-0.3997485E-07)
number of electron 184.0000060 magnetization
augmentation part 6.1469767 magnetization
Broyden mixing:
rms(total) = 0.31761E-04 rms(broyden)= 0.31726E-04
rms(prec ) = 0.39187E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
8.8083 6.9670 4.7054 3.0110 2.5069 2.1978 1.7595 1.1053 1.1053 1.1230
1.1230 1.3140 1.2730 1.2730 1.1246 1.1246 1.0665 1.0665 0.9613 0.9613
0.8459 0.8459 0.8784 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.39390464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40462245
PAW double counting = 19039.75639951 -18895.31227401
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.69791544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65574615 eV
energy without entropy = -382.66734219 energy(sigma->0) = -382.65961150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7113540E-05 (-0.2760613E-07)
number of electron 184.0000060 magnetization
augmentation part 6.1469767 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.33402434
-Hartree energ DENC = -21217.39343755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40453550
PAW double counting = 19039.74333995 -18895.29920165
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2128.69831550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65575327 eV
energy without entropy = -382.66734931 energy(sigma->0) = -382.65961861
--------------------------------------------------------------------------------------------------------
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 -57.5423 2 -57.3655 3 -57.9381 4 -57.5590 5 -57.3427
6 -57.9896 7 -92.9116 8 -93.4946 9 -93.0503 10 -92.7833
11 -92.7291 12 -93.2092 13 -93.4247 14 -93.2053 15 -92.6082
16 -93.0589 17 -79.3115 18 -79.5376 19 -80.3983 20 -80.1996
21 -79.4056 22 -79.8603 23 -80.5931 24 -80.3282 25 -71.9371
26 -72.3317 27 -71.7815 28 -72.0866 29 -72.6273 30 -72.2621
31 -41.6898 32 -41.5687 33 -43.3376 34 -41.2312 35 -41.1812
36 -41.3193 37 -41.6974 38 -41.7340 39 -41.6614 40 -44.8226
41 -44.8464 42 -39.5356 43 -39.7611 44 -39.6198 45 -39.8728
46 -39.6295 47 -39.8672 48 -43.0657 49 -43.1617 50 -42.7450
51 -41.9680 52 -41.6569 53 -41.5918 54 -43.2042 55 -41.2703
56 -41.3715 57 -41.1992 58 -41.8989 59 -41.8992 60 -41.8610
61 -44.8949 62 -44.5478 63 -39.7468 64 -40.1197 65 -39.4455
66 -39.3121 67 -40.1505 68 -39.8053 69 -43.4893 70 -43.3684
71 -42.8641 72 -42.9634
E-fermi : -4.5780 XC(G=0): -1.0252 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1846 2.00000
2 -25.0058 2.00000
3 -24.5279 2.00000
4 -24.4730 2.00000
5 -24.0695 2.00000
6 -23.9589 2.00000
7 -23.5135 2.00000
8 -23.3841 2.00000
9 -20.8843 2.00000
10 -20.5577 2.00000
11 -20.4605 2.00000
12 -19.8360 2.00000
13 -19.8016 2.00000
14 -19.3291 2.00000
15 -17.3471 2.00000
16 -17.1895 2.00000
17 -16.7556 2.00000
18 -16.6730 2.00000
19 -16.3107 2.00000
20 -16.2834 2.00000
21 -13.7474 2.00000
22 -13.5776 2.00000
23 -13.4217 2.00000
24 -13.1158 2.00000
25 -12.9434 2.00000
26 -12.7376 2.00000
27 -12.6060 2.00000
28 -12.5167 2.00000
29 -12.1770 2.00000
30 -12.0553 2.00000
31 -11.8363 2.00000
32 -11.6805 2.00000
33 -11.6007 2.00000
34 -11.5141 2.00000
35 -11.3300 2.00000
36 -10.7535 2.00000
37 -10.6377 2.00000
38 -10.4243 2.00000
39 -10.2492 2.00000
40 -10.1251 2.00000
41 -10.0594 2.00000
42 -9.9187 2.00000
43 -9.8851 2.00000
44 -9.7839 2.00000
45 -9.7340 2.00000
46 -9.6414 2.00000
47 -9.5075 2.00000
48 -9.4150 2.00000
49 -9.3931 2.00000
50 -9.3350 2.00000
51 -9.2973 2.00000
52 -9.2143 2.00000
53 -9.1024 2.00000
54 -9.0864 2.00000
55 -8.9848 2.00000
56 -8.8684 2.00000
57 -8.8313 2.00000
58 -8.8009 2.00000
59 -8.6229 2.00000
60 -8.5910 2.00000
61 -8.3691 2.00000
62 -8.2560 2.00000
63 -8.1836 2.00000
64 -8.1421 2.00000
65 -8.1155 2.00000
66 -8.0395 2.00000
67 -7.9262 2.00000
68 -7.8790 2.00000
69 -7.8298 2.00000
70 -7.7391 2.00000
71 -7.5632 2.00000
72 -7.4604 2.00000
73 -7.4517 2.00000
74 -7.3173 2.00000
75 -7.1766 2.00000
76 -7.0658 2.00000
77 -7.0319 2.00000
78 -6.9200 2.00000
79 -6.7959 2.00000
80 -6.7285 2.00000
81 -6.6777 2.00000
82 -6.6671 2.00000
83 -6.6170 2.00000
84 -6.4772 2.00000
85 -6.2821 2.00000
86 -5.9784 2.00000
87 -5.8832 2.00000
88 -5.8580 2.00000
89 -5.7265 2.00000
90 -5.3963 2.00000
91 -5.3794 2.00000
92 -4.7464 2.00000
93 -0.8654 -0.00000
94 -0.7195 -0.00000
95 -0.4643 -0.00000
96 -0.3139 -0.00000
97 -0.2043 -0.00000
98 -0.1286 -0.00000
99 -0.0140 -0.00000
100 0.0053 -0.00000
101 0.1734 -0.00000
102 0.2341 -0.00000
103 0.2922 -0.00000
104 0.3560 -0.00000
105 0.3977 -0.00000
106 0.4029 -0.00000
107 0.5106 -0.00000
108 0.5214 -0.00000
109 0.5732 -0.00000
110 0.6380 -0.00000
111 0.6557 -0.00000
112 0.6729 -0.00000
113 0.6915 -0.00000
114 0.7132 -0.00000
115 0.7586 0.00000
116 0.7932 0.00000
117 0.8038 0.00000
118 0.8192 0.00000
119 0.8551 0.00000
120 0.8786 0.00000
121 0.9161 0.00000
122 0.9224 0.00000
123 0.9817 0.00000
124 1.0667 0.00000
125 1.0685 0.00000
126 1.0897 0.00000
127 1.1034 0.00000
128 1.1324 0.00000
129 1.1735 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.009
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.429 -0.009 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.295 -3.097 0.089 0.190 -0.030 0.013 0.029 -0.005
-3.097 1.343 -0.069 -0.150 0.038 -0.007 -0.016 0.004
0.089 -0.069 1.591 -0.001 -0.010 0.138 -0.003 0.005
0.190 -0.150 -0.001 1.586 -0.003 -0.003 0.132 -0.002
-0.030 0.038 -0.010 -0.003 1.616 0.005 -0.002 0.125
0.013 -0.007 0.138 -0.003 0.005 0.012 -0.000 0.001
0.029 -0.016 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.004 0.005 -0.002 0.125 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 4882.15310 4313.42390 5660.74465 659.20643 -442.76643 1292.50488
Hartree 6861.06726 6447.11890 7909.20715 571.67005 -380.60546 1241.10469
E(xc) -723.99613 -724.19217 -724.15746 0.35055 -0.42666 -0.07715
Local -13734.76991-12747.50379-15539.76526 -1223.63468 802.04821 -2536.42691
n-local -65.28106 -63.49011 -62.69381 -1.99088 2.12310 -0.79395
augment 10.93554 10.12764 9.96037 -0.28388 1.31735 -0.10254
Kinetic 2749.30004 2739.93513 2724.86353 -5.50682 21.48806 6.21591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8284179 -11.8177524 -9.0780730 -0.1892226 3.1781690 2.4249251
in kB -1.3936126 -2.1037928 -1.6160759 -0.0336853 0.5657767 0.4316844
external PRESSURE = -1.7044938 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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-.293E+02 -.590E+02 -.565E+02 0.308E+02 0.670E+02 0.586E+02 -.131E+01 -.731E+01 -.179E+01 -.578E-05 -.304E-04 -.183E-04
-.770E+02 0.583E+02 -.452E+02 0.829E+02 -.627E+02 0.467E+02 -.575E+01 0.427E+01 -.147E+01 -.213E-04 0.192E-04 -.262E-04
-.705E+02 0.129E+02 0.648E+02 0.751E+02 -.116E+02 -.691E+02 -.496E+01 -.144E+01 0.460E+01 -.850E-05 0.204E-04 0.210E-04
-.357E+02 0.842E+02 -.321E+02 0.376E+02 -.895E+02 0.362E+02 -.192E+01 0.534E+01 -.421E+01 -.725E-05 0.367E-04 -.882E-06
-----------------------------------------------------------------------------------------------
0.427E+02 -.583E+02 -.353E+02 0.426E-13 0.568E-13 0.568E-13 -.427E+02 0.582E+02 0.353E+02 0.224E-03 -.820E-03 -.981E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47699 10.53185 4.91449 -0.417094 0.126188 -0.056811
8.03868 7.92634 4.18241 -0.003068 -0.011901 0.002035
4.12774 9.10991 3.43057 0.071066 -0.039824 -0.008680
19.34535 12.85307 7.28194 0.038537 -1.300345 0.086286
16.48941 11.62567 7.36334 0.710655 1.075567 0.509654
17.84570 15.51211 7.27464 -0.310223 0.301024 0.103813
8.06267 9.77826 4.27676 0.233118 0.169410 -0.005255
5.07767 10.70773 3.70126 -0.209543 0.003329 -0.086236
10.79807 10.76117 5.43168 -0.444046 -0.236070 -0.546679
13.45551 9.41624 5.40350 1.019459 1.778297 0.688214
11.24956 8.42784 7.32223 0.057355 -0.319565 -0.681002
18.19713 11.49993 6.58298 -0.489463 0.309067 -0.092192
19.25311 14.55318 6.58771 0.036587 -0.688938 0.371173
19.06584 8.41580 6.52029 -0.044124 0.424343 -0.960082
17.14892 6.43711 5.48408 -1.816705 -0.438460 -1.865807
16.95040 7.36944 8.38476 0.025911 -1.090585 -0.761639
8.47575 10.45553 2.82765 -0.213285 0.013076 -0.177290
9.21578 10.19613 5.36537 1.180715 0.387776 0.429880
5.80746 11.22609 2.28136 0.228545 -0.213804 0.376587
4.00362 11.92209 4.10357 0.795199 0.177679 -0.347162
18.05665 11.66429 4.92614 0.510557 0.857481 0.061644
18.79050 9.98705 6.90932 -0.068577 0.432220 0.212560
19.14563 14.29273 4.95452 -0.075916 0.146023 -0.502827
20.66369 15.35582 6.82128 0.715833 1.265494 0.761120
11.82410 9.48285 6.04673 0.602449 0.248184 -0.236214
10.39451 9.21691 8.56505 -0.192505 -0.253786 0.010322
14.20010 11.06063 5.37413 -2.068743 -0.386225 2.988164
17.67699 7.40733 6.74316 0.627476 1.092578 2.241816
18.01462 7.72121 9.67777 -0.118760 -0.468122 -0.184009
18.13978 5.17973 4.89063 0.856753 -0.406512 -0.296082
6.12644 9.96130 5.79149 -0.010238 0.007051 0.000022
6.71437 11.55198 5.27318 0.048302 -0.107537 -0.034441
7.71113 10.85533 2.35684 0.111453 -0.032111 0.019024
7.88633 7.47494 5.16977 -0.026369 -0.061903 0.104083
8.99156 7.55389 3.78418 0.069409 -0.005401 -0.029622
7.24309 7.58555 3.51682 -0.200584 -0.181675 -0.172083
3.33158 9.23015 2.67534 0.076038 -0.012347 0.079427
3.66523 8.75315 4.36826 0.029412 0.028254 -0.100404
4.81212 8.31757 3.07778 -0.110715 0.065090 0.033877
5.26007 11.68464 1.63662 -0.247493 0.194513 -0.262477
3.16888 11.67973 4.49548 -0.710433 -0.222167 0.334624
11.26234 11.18187 4.05467 -0.106849 -0.176586 0.365762
10.82072 11.93958 6.33605 -0.096377 0.038371 0.106218
14.29818 8.45430 6.23418 -0.492629 0.165926 -0.214641
13.52017 9.12838 4.00214 -0.068863 -0.623737 -1.067381
10.31958 7.43461 6.69757 0.005550 0.017119 0.170247
12.46349 7.76442 7.85680 0.046931 -0.065489 0.168171
9.43542 9.50920 8.39883 0.052331 0.146694 0.196990
10.90671 9.78435 9.22382 -0.113956 0.314871 0.279438
14.87194 11.47877 4.76662 0.566527 -0.030229 -0.686360
14.17925 11.58876 6.31554 0.064344 -0.985179 -2.008128
19.26929 12.84135 8.38713 -0.113345 0.113345 -0.152553
20.33836 12.41043 7.07341 0.151620 0.290435 -0.047964
18.43432 12.53771 4.60283 -0.362910 -0.859332 0.302214
16.52085 11.45064 8.44257 0.205381 0.193724 0.365884
15.85824 10.85440 6.99685 -0.654115 -0.823204 -0.653719
15.99400 12.61905 7.18793 0.393301 -0.604431 0.068612
17.82279 16.51124 6.82721 -0.112761 0.238971 -0.026547
17.89401 15.62788 8.36775 0.058286 -0.017467 0.000982
16.89752 15.01870 7.03922 -0.194994 -0.044707 -0.029504
19.36210 15.05005 4.38661 -0.013840 -0.059356 -0.096009
20.69833 16.06475 7.51190 -0.034473 -0.719412 -0.714119
19.40359 8.34753 5.04428 -0.006742 -0.097913 0.317597
20.23350 8.01283 7.31610 0.228235 -0.187589 0.269330
15.85425 5.79809 5.94595 0.329814 0.113210 -0.014603
16.84979 7.29396 4.24713 0.206164 -0.319921 0.495491
15.84231 8.32097 8.46649 -0.285851 0.372634 0.064398
16.44339 5.95149 8.54388 0.118773 0.352509 0.022479
18.19666 8.67799 9.90271 0.208460 0.756961 0.265354
18.81858 7.13591 9.87078 0.134615 -0.086389 0.060709
18.88924 5.39792 4.21970 -0.347832 -0.105381 0.298937
18.42867 4.41662 5.50542 -0.031739 0.066186 -0.114614
-----------------------------------------------------------------------------------
total drift: -0.011212 -0.041392 -0.024082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6557532670 eV
energy without entropy= -382.6673493050 energy(sigma->0) = -382.65961861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.182
2 0.673 1.516 0.017 2.207
3 0.671 1.498 0.017 2.185
4 0.672 1.491 0.013 2.176
5 0.676 1.513 0.018 2.207
6 0.674 1.522 0.017 2.213
7 0.671 0.977 0.345 1.993
8 0.672 0.955 0.315 1.941
9 0.675 0.943 0.251 1.869
10 0.676 0.956 0.219 1.851
11 0.681 0.994 0.244 1.919
12 0.662 0.939 0.319 1.920
13 0.677 0.997 0.348 2.022
14 0.675 0.970 0.278 1.922
15 0.679 1.004 0.265 1.949
16 0.681 0.976 0.229 1.886
17 1.245 2.948 0.010 4.203
18 1.237 2.964 0.005 4.206
19 1.241 2.958 0.010 4.209
20 1.244 2.954 0.011 4.208
21 1.246 2.925 0.010 4.181
22 1.233 2.976 0.004 4.213
23 1.243 2.958 0.010 4.211
24 1.245 2.944 0.010 4.199
25 0.973 2.192 0.006 3.171
26 0.961 2.253 0.014 3.228
27 0.957 2.199 0.012 3.168
28 0.977 2.215 0.006 3.198
29 0.964 2.251 0.014 3.230
30 0.967 2.229 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.164 0.002 0.000 0.166
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 0.163
40 0.157 0.006 0.000 0.163
41 0.160 0.006 0.000 0.166
42 0.148 0.001 0.000 0.149
43 0.153 0.001 0.000 0.153
44 0.148 0.001 0.000 0.148
45 0.159 0.001 0.000 0.160
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.163 0.004 0.000 0.167
50 0.164 0.004 0.000 0.169
51 0.148 0.003 0.000 0.152
52 0.158 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.142 0.005 0.000 0.147
55 0.164 0.002 0.000 0.166
56 0.169 0.003 0.000 0.172
57 0.158 0.002 0.000 0.160
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.163
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.149 0.005 0.000 0.154
63 0.150 0.001 0.000 0.150
64 0.155 0.001 0.000 0.155
65 0.150 0.001 0.000 0.150
66 0.147 0.001 0.000 0.148
67 0.155 0.001 0.000 0.155
68 0.149 0.001 0.000 0.150
69 0.165 0.004 0.000 0.170
70 0.162 0.004 0.000 0.166
71 0.158 0.004 0.000 0.162
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.82 3.05 91.97
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 669.319
User time (sec): 598.724
System time (sec): 70.594
Elapsed time (sec): 670.764
Maximum memory used (kb): 1292536.
Average memory used (kb): N/A
Minor page faults: 346614
Major page faults: 0
Voluntary context switches: 12102