iterations/neb0_image09_iter68_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 12:45:54
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 0.225 0.524 0.345- 31 1.10 32 1.10 8 1.85 7 1.86
2 0.279 0.395 0.297- 36 1.09 34 1.09 35 1.10 7 1.84
3 0.148 0.454 0.246- 37 1.10 38 1.10 39 1.10 8 1.87
4 0.651 0.658 0.470- 52 1.13 53 1.15 13 1.83 12 2.01
5 0.565 0.581 0.528- 55 0.79 56 0.79 57 0.85 12 1.85
6 0.586 0.775 0.467- 58 1.08 60 1.08 59 1.09 13 1.78
7 0.278 0.486 0.304- 17 1.65 18 1.67 2 1.84 1 1.86
8 0.179 0.534 0.264- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.368 0.538 0.380- 43 1.35 51 1.61 18 1.64 25 1.72
10 0.449 0.471 0.337- 44 1.30 45 1.34 27 1.39 25 1.84
11 0.382 0.414 0.503- 46 1.47 47 1.52 26 1.75 25 1.88
12 0.611 0.579 0.446- 21 1.65 22 1.67 5 1.85 4 2.01
13 0.635 0.738 0.419- 24 1.55 23 1.67 6 1.78 4 1.83
14 0.628 0.419 0.417- 64 1.46 63 1.49 22 1.64 28 1.76
15 0.560 0.325 0.348- 65 1.47 66 1.50 30 1.72 28 1.73
16 0.556 0.370 0.543- 67 1.46 68 1.50 29 1.72 28 1.76
17 0.292 0.518 0.207- 33 0.97 7 1.65
18 0.316 0.513 0.377- 9 1.64 7 1.67
19 0.204 0.561 0.170- 40 0.96 8 1.68
20 0.143 0.594 0.291- 41 0.96 8 1.67
21 0.590 0.592 0.347- 54 0.90 12 1.65
22 0.628 0.500 0.437- 14 1.64 12 1.67
23 0.631 0.717 0.312- 61 0.95 13 1.67
24 0.678 0.779 0.433- 62 0.99 13 1.55
25 0.397 0.466 0.403- 9 1.72 10 1.84 11 1.88
26 0.357 0.460 0.588- 49 1.03 48 1.04 11 1.75
27 0.445 0.540 0.323- 50 0.76 10 1.39
28 0.579 0.375 0.434- 15 1.73 14 1.76 16 1.76
29 0.593 0.385 0.629- 70 0.99 69 1.02 16 1.72
30 0.594 0.262 0.309- 72 1.01 71 1.02 15 1.72
31 0.214 0.496 0.404- 1 1.10
32 0.234 0.575 0.368- 1 1.10
33 0.269 0.541 0.175- 17 0.97
34 0.274 0.371 0.363- 2 1.09
35 0.311 0.376 0.271- 2 1.10
36 0.253 0.376 0.253- 2 1.09
37 0.122 0.459 0.196- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.414 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.96
41 0.116 0.581 0.319- 20 0.96
42 0.380 0.570 0.275-
43 0.373 0.589 0.438- 9 1.35
44 0.478 0.448 0.393- 10 1.30
45 0.448 0.427 0.270- 10 1.34
46 0.352 0.361 0.474- 11 1.47
47 0.426 0.387 0.539- 11 1.52
48 0.323 0.473 0.578- 26 1.04
49 0.376 0.486 0.632- 26 1.03
50 0.461 0.565 0.306- 27 0.76
51 0.406 0.586 0.338- 9 1.61
52 0.645 0.649 0.543- 4 1.13
53 0.686 0.636 0.457- 4 1.15
54 0.597 0.623 0.306- 21 0.90
55 0.568 0.595 0.577- 5 0.79
56 0.565 0.541 0.530- 5 0.79
57 0.544 0.604 0.510- 5 0.85
58 0.586 0.824 0.437- 6 1.08
59 0.587 0.782 0.539- 6 1.09
60 0.556 0.750 0.450- 6 1.08
61 0.634 0.755 0.274- 23 0.95
62 0.681 0.812 0.482- 24 0.99
63 0.636 0.417 0.319- 14 1.49
64 0.666 0.396 0.470- 14 1.46
65 0.519 0.293 0.380- 15 1.47
66 0.551 0.367 0.267- 15 1.50
67 0.520 0.417 0.556- 16 1.46
68 0.538 0.300 0.552- 16 1.50
69 0.597 0.435 0.646- 29 1.02
70 0.619 0.359 0.642- 29 0.99
71 0.618 0.272 0.263- 30 1.02
72 0.603 0.222 0.347- 30 1.01
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)
0.225001040 0.524361150 0.344771520
0.278647260 0.394541410 0.297386110
0.148286510 0.453523180 0.245684930
0.650896630 0.658444570 0.470066310
0.565327500 0.580734120 0.528401290
0.586442600 0.774867070 0.467227080
0.277714690 0.486439310 0.304122450
0.178946010 0.533870830 0.263853170
0.368485940 0.537885330 0.380274180
0.449100150 0.471193290 0.337394470
0.382238480 0.413867480 0.503189680
0.611479410 0.578961430 0.446135060
0.634745420 0.737796840 0.419337090
0.628155220 0.419270480 0.416648840
0.560266600 0.324698850 0.347936860
0.556362200 0.369630600 0.543042560
0.291874970 0.517702930 0.206584110
0.316375220 0.512549280 0.376604840
0.204060980 0.560763140 0.170423340
0.142998750 0.594403350 0.291452450
0.589518940 0.591742100 0.346740550
0.627738860 0.499615440 0.437215490
0.631183420 0.716627500 0.312023000
0.678093550 0.779017010 0.432991320
0.397387380 0.465964020 0.403440490
0.356573660 0.460265160 0.588162670
0.444702780 0.539590240 0.322653470
0.578567580 0.374648790 0.434480930
0.592594790 0.385396170 0.629017490
0.593877690 0.261751050 0.308911860
0.214190190 0.496123200 0.403905170
0.234469750 0.574888830 0.367731640
0.268572500 0.541160670 0.174503930
0.273682220 0.371188950 0.362549810
0.310520970 0.376237870 0.270843400
0.252615780 0.376449370 0.252537110
0.121708610 0.458973990 0.195527860
0.133150950 0.436221950 0.308630170
0.171127390 0.413736520 0.222939980
0.186024940 0.583002360 0.126547100
0.115735510 0.580866700 0.319242230
0.379740150 0.569584560 0.275050460
0.372698040 0.589261720 0.437655850
0.478366750 0.447577920 0.392662160
0.447842710 0.426920640 0.270372260
0.351509720 0.361321990 0.473507260
0.426203270 0.387096090 0.538598890
0.323343710 0.472909560 0.578366910
0.375996360 0.486353620 0.632388280
0.461471220 0.564777600 0.305528180
0.405818300 0.585730850 0.337581300
0.645087240 0.649352400 0.543172970
0.685548800 0.635888960 0.456555250
0.596828950 0.623187110 0.306225970
0.568477600 0.594690310 0.576973730
0.565436890 0.541398520 0.530314340
0.543766080 0.604001210 0.509604980
0.585559760 0.823722630 0.436572260
0.586818420 0.781909550 0.539326430
0.555762960 0.749512040 0.450350670
0.634141580 0.754719970 0.274158880
0.680820430 0.811750450 0.482097070
0.636117090 0.417231390 0.318574520
0.665985210 0.395519210 0.469569910
0.519052780 0.292794930 0.379890390
0.550919670 0.366894150 0.267440590
0.519939810 0.417212050 0.555685110
0.538315590 0.299795470 0.551558790
0.596663990 0.434593850 0.646333640
0.619406880 0.358592890 0.642276900
0.618000930 0.271843310 0.263209140
0.602593950 0.222185620 0.347072890
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)
0.22500104 0.52436115 0.34477152
0.27864726 0.39454141 0.29738611
0.14828651 0.45352318 0.24568493
0.65089663 0.65844457 0.47006631
0.56532750 0.58073412 0.52840129
0.58644260 0.77486707 0.46722708
0.27771469 0.48643931 0.30412245
0.17894601 0.53387083 0.26385317
0.36848594 0.53788533 0.38027418
0.44910015 0.47119329 0.33739447
0.38223848 0.41386748 0.50318968
0.61147941 0.57896143 0.44613506
0.63474542 0.73779684 0.41933709
0.62815522 0.41927048 0.41664884
0.56026660 0.32469885 0.34793686
0.55636220 0.36963060 0.54304256
0.29187497 0.51770293 0.20658411
0.31637522 0.51254928 0.37660484
0.20406098 0.56076314 0.17042334
0.14299875 0.59440335 0.29145245
0.58951894 0.59174210 0.34674055
0.62773886 0.49961544 0.43721549
0.63118342 0.71662750 0.31202300
0.67809355 0.77901701 0.43299132
0.39738738 0.46596402 0.40344049
0.35657366 0.46026516 0.58816267
0.44470278 0.53959024 0.32265347
0.57856758 0.37464879 0.43448093
0.59259479 0.38539617 0.62901749
0.59387769 0.26175105 0.30891186
0.21419019 0.49612320 0.40390517
0.23446975 0.57488883 0.36773164
0.26857250 0.54116067 0.17450393
0.27368222 0.37118895 0.36254981
0.31052097 0.37623787 0.27084340
0.25261578 0.37644937 0.25253711
0.12170861 0.45897399 0.19552786
0.13315095 0.43622195 0.30863017
0.17112739 0.41373652 0.22293998
0.18602494 0.58300236 0.12654710
0.11573551 0.58086670 0.31924223
0.37974015 0.56958456 0.27505046
0.37269804 0.58926172 0.43765585
0.47836675 0.44757792 0.39266216
0.44784271 0.42692064 0.27037226
0.35150972 0.36132199 0.47350726
0.42620327 0.38709609 0.53859889
0.32334371 0.47290956 0.57836691
0.37599636 0.48635362 0.63238828
0.46147122 0.56477760 0.30552818
0.40581830 0.58573085 0.33758130
0.64508724 0.64935240 0.54317297
0.68554880 0.63588896 0.45655525
0.59682895 0.62318711 0.30622597
0.56847760 0.59469031 0.57697373
0.56543689 0.54139852 0.53031434
0.54376608 0.60400121 0.50960498
0.58555976 0.82372263 0.43657226
0.58681842 0.78190955 0.53932643
0.55576296 0.74951204 0.45035067
0.63414158 0.75471997 0.27415888
0.68082043 0.81175045 0.48209707
0.63611709 0.41723139 0.31857452
0.66598521 0.39551921 0.46956991
0.51905278 0.29279493 0.37989039
0.55091967 0.36689415 0.26744059
0.51993981 0.41721205 0.55568511
0.53831559 0.29979547 0.55155879
0.59666399 0.43459385 0.64633364
0.61940688 0.35859289 0.64227690
0.61800093 0.27184331 0.26320914
0.60259395 0.22218562 0.34707289
position of ions in cartesian coordinates (Angst):
6.75003120 10.48722300 5.17157280
8.35941780 7.89082820 4.46079165
4.44859530 9.07046360 3.68527395
19.52689890 13.16889140 7.05099465
16.95982500 11.61468240 7.92601935
17.59327800 15.49734140 7.00840620
8.33144070 9.72878620 4.56183675
5.36838030 10.67741660 3.95779755
11.05457820 10.75770660 5.70411270
13.47300450 9.42386580 5.06091705
11.46715440 8.27734960 7.54784520
18.34438230 11.57922860 6.69202590
19.04236260 14.75593680 6.29005635
18.84465660 8.38540960 6.24973260
16.80799800 6.49397700 5.21905290
16.69086600 7.39261200 8.14563840
8.75624910 10.35405860 3.09876165
9.49125660 10.25098560 5.64907260
6.12182940 11.21526280 2.55635010
4.28996250 11.88806700 4.37178675
17.68556820 11.83484200 5.20110825
18.83216580 9.99230880 6.55823235
18.93550260 14.33255000 4.68034500
20.34280650 15.58034020 6.49486980
11.92162140 9.31928040 6.05160735
10.69720980 9.20530320 8.82244005
13.34108340 10.79180480 4.83980205
17.35702740 7.49297580 6.51721395
17.77784370 7.70792340 9.43526235
17.81633070 5.23502100 4.63367790
6.42570570 9.92246400 6.05857755
7.03409250 11.49777660 5.51597460
8.05717500 10.82321340 2.61755895
8.21046660 7.42377900 5.43824715
9.31562910 7.52475740 4.06265100
7.57847340 7.52898740 3.78805665
3.65125830 9.17947980 2.93291790
3.99452850 8.72443900 4.62945255
5.13382170 8.27473040 3.34409970
5.58074820 11.66004720 1.89820650
3.47206530 11.61733400 4.78863345
11.39220450 11.39169120 4.12575690
11.18094120 11.78523440 6.56483775
14.35100250 8.95155840 5.88993240
13.43528130 8.53841280 4.05558390
10.54529160 7.22643980 7.10260890
12.78609810 7.74192180 8.07898335
9.70031130 9.45819120 8.67550365
11.27989080 9.72707240 9.48582420
13.84413660 11.29555200 4.58292270
12.17454900 11.71461700 5.06371950
19.35261720 12.98704800 8.14759455
20.56646400 12.71777920 6.84832875
17.90486850 12.46374220 4.59338955
17.05432800 11.89380620 8.65460595
16.96310670 10.82797040 7.95471510
16.31298240 12.08002420 7.64407470
17.56679280 16.47445260 6.54858390
17.60455260 15.63819100 8.08989645
16.67288880 14.99024080 6.75526005
19.02424740 15.09439940 4.11238320
20.42461290 16.23500900 7.23145605
19.08351270 8.34462780 4.77861780
19.97955630 7.91038420 7.04354865
15.57158340 5.85589860 5.69835585
16.52759010 7.33788300 4.01160885
15.59819430 8.34424100 8.33527665
16.14946770 5.99590940 8.27338185
17.89991970 8.69187700 9.69500460
18.58220640 7.17185780 9.63415350
18.54002790 5.43686620 3.94813710
18.07781850 4.44371240 5.20609335
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2384
Maximum index for augmentation-charges 1423 (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) : 0.1506577E+04 (-0.4458962E+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 = 15517.02638880
-Hartree energ DENC = -20944.63825560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.29589243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04004712
eigenvalues EBANDS = -1138.99664777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.57737717 eV
energy without entropy = 1506.53733005 energy(sigma->0) = 1506.56402813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1253473E+04 (-0.1176627E+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 = 15517.02638880
-Hartree energ DENC = -20944.63825560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.29589243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02076328
eigenvalues EBANDS = -2392.45060638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.10413472 eV
energy without entropy = 253.08337144 energy(sigma->0) = 253.09721362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6032509E+03 (-0.5989580E+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 = 15517.02638880
-Hartree energ DENC = -20944.63825560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.29589243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01228733
eigenvalues EBANDS = -2995.69305519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.14679005 eV
energy without entropy = -350.15907738 energy(sigma->0) = -350.15088582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7434128E+02 (-0.7396319E+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 = 15517.02638880
-Hartree energ DENC = -20944.63825560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.29589243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02207819
eigenvalues EBANDS = -3070.04412971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.48807370 eV
energy without entropy = -424.51015190 energy(sigma->0) = -424.49543310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1700821E+01 (-0.1697164E+01)
number of electron 183.9999931 magnetization
augmentation part 8.5777526 magnetization
Broyden mixing:
rms(total) = 0.46926E+01 rms(broyden)= 0.46900E+01
rms(prec ) = 0.48657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -20944.63825560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.29589243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02256255
eigenvalues EBANDS = -3071.74543462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.18889426 eV
energy without entropy = -426.21145680 energy(sigma->0) = -426.19641510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5637481E+02 (-0.1668626E+02)
number of electron 183.9999932 magnetization
augmentation part 6.6072376 magnetization
Broyden mixing:
rms(total) = 0.23195E+01 rms(broyden)= 0.23187E+01
rms(prec ) = 0.23602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21407.92664314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.18826941
PAW double counting = 10627.13905212 -10482.29866968
entropy T*S EENTRO = 0.01581972
eigenvalues EBANDS = -2573.20001054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.81408771 eV
energy without entropy = -369.82990743 energy(sigma->0) = -369.81936095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4406286E+01 (-0.1877103E+01)
number of electron 183.9999932 magnetization
augmentation part 6.2680227 magnetization
Broyden mixing:
rms(total) = 0.11443E+01 rms(broyden)= 0.11439E+01
rms(prec ) = 0.11696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21568.01634248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18835218
PAW double counting = 16497.33315040 -16353.53889669
entropy T*S EENTRO = 0.01328792
eigenvalues EBANDS = -2416.65544747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40780175 eV
energy without entropy = -365.42108966 energy(sigma->0) = -365.41223105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1614966E+01 (-0.2700201E+00)
number of electron 183.9999933 magnetization
augmentation part 6.3672528 magnetization
Broyden mixing:
rms(total) = 0.47509E+00 rms(broyden)= 0.47504E+00
rms(prec ) = 0.49478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2111 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21644.55691294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12564469
PAW double counting = 19082.63072191 -18939.13031606
entropy T*S EENTRO = 0.01164194
eigenvalues EBANDS = -2342.14170942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.79283547 eV
energy without entropy = -363.80447742 energy(sigma->0) = -363.79671612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6610967E+00 (-0.8061651E-01)
number of electron 183.9999934 magnetization
augmentation part 6.3234410 magnetization
Broyden mixing:
rms(total) = 0.10853E+00 rms(broyden)= 0.10846E+00
rms(prec ) = 0.12993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.2222 1.0372 1.0372 1.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21736.99962754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.54022019
PAW double counting = 21072.82801960 -20929.72304679
entropy T*S EENTRO = 0.01164761
eigenvalues EBANDS = -2253.05704626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.13173879 eV
energy without entropy = -363.14338640 energy(sigma->0) = -363.13562133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7822867E-01 (-0.1373423E-01)
number of electron 183.9999934 magnetization
augmentation part 6.3183375 magnetization
Broyden mixing:
rms(total) = 0.75693E-01 rms(broyden)= 0.75667E-01
rms(prec ) = 0.93620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.0959 1.0974 1.0974 0.9042 1.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21762.41086126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.12557483
PAW double counting = 21176.53907056 -21033.35625155
entropy T*S EENTRO = 0.01167962
eigenvalues EBANDS = -2228.23081672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.05351012 eV
energy without entropy = -363.06518974 energy(sigma->0) = -363.05740333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4543739E-01 (-0.3007065E-02)
number of electron 183.9999934 magnetization
augmentation part 6.3201497 magnetization
Broyden mixing:
rms(total) = 0.40025E-01 rms(broyden)= 0.40017E-01
rms(prec ) = 0.58357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.3168 2.3168 0.9677 0.9677 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21783.86570348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.47150470
PAW double counting = 21182.90659744 -21039.64486019
entropy T*S EENTRO = 0.01165998
eigenvalues EBANDS = -2207.15536558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.00807273 eV
energy without entropy = -363.01973271 energy(sigma->0) = -363.01195939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2729131E-01 (-0.1655081E-02)
number of electron 183.9999934 magnetization
augmentation part 6.3164476 magnetization
Broyden mixing:
rms(total) = 0.24212E-01 rms(broyden)= 0.24208E-01
rms(prec ) = 0.38807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.9303 2.5086 1.1650 1.1650 0.9995 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21807.21046321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.86807701
PAW double counting = 21191.40453920 -21048.09535814
entropy T*S EENTRO = 0.01165039
eigenvalues EBANDS = -2184.22732106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.98078142 eV
energy without entropy = -362.99243181 energy(sigma->0) = -362.98466488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6657798E-02 (-0.2115759E-02)
number of electron 183.9999934 magnetization
augmentation part 6.3123364 magnetization
Broyden mixing:
rms(total) = 0.16908E-01 rms(broyden)= 0.16901E-01
rms(prec ) = 0.25288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
3.0869 2.5136 1.3270 1.3270 1.0417 1.0417 1.0124 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21829.30335155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.16197177
PAW double counting = 21170.52921238 -21027.18777566
entropy T*S EENTRO = 0.01164390
eigenvalues EBANDS = -2162.45391886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.97412362 eV
energy without entropy = -362.98576752 energy(sigma->0) = -362.97800492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1260621E-01 (-0.9674420E-03)
number of electron 183.9999934 magnetization
augmentation part 6.3118531 magnetization
Broyden mixing:
rms(total) = 0.10981E-01 rms(broyden)= 0.10972E-01
rms(prec ) = 0.16430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
3.8114 2.4020 1.9475 1.2237 1.2237 1.1066 1.1066 0.9023 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21841.40652228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.23823877
PAW double counting = 21139.52335629 -20996.17540173
entropy T*S EENTRO = 0.01164792
eigenvalues EBANDS = -2150.44614319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.98672983 eV
energy without entropy = -362.99837775 energy(sigma->0) = -362.99061247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1071732E-01 (-0.3493521E-03)
number of electron 183.9999934 magnetization
augmentation part 6.3113760 magnetization
Broyden mixing:
rms(total) = 0.59305E-02 rms(broyden)= 0.59279E-02
rms(prec ) = 0.90800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
5.1241 2.5506 2.3995 1.1149 1.1149 1.1786 1.0789 1.0789 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21852.17804289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31632934
PAW double counting = 21132.26667230 -20988.91177517
entropy T*S EENTRO = 0.01165209
eigenvalues EBANDS = -2139.77037722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.99744715 eV
energy without entropy = -363.00909924 energy(sigma->0) = -363.00133118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8130050E-02 (-0.1527923E-03)
number of electron 183.9999934 magnetization
augmentation part 6.3113863 magnetization
Broyden mixing:
rms(total) = 0.54813E-02 rms(broyden)= 0.54802E-02
rms(prec ) = 0.69664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
5.7803 2.5544 2.4822 1.3365 1.3365 1.2696 1.0597 1.0597 1.0343 1.0343
0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21857.53642135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.33855431
PAW double counting = 21127.26734336 -20983.90971996
entropy T*S EENTRO = 0.01165125
eigenvalues EBANDS = -2134.44507920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.00557720 eV
energy without entropy = -363.01722844 energy(sigma->0) = -363.00946095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1014758E-01 (-0.1061084E-03)
number of electron 183.9999934 magnetization
augmentation part 6.3111510 magnetization
Broyden mixing:
rms(total) = 0.50664E-02 rms(broyden)= 0.50646E-02
rms(prec ) = 0.58878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
6.1149 2.9496 2.3265 1.9275 1.0835 1.0835 1.3399 1.0148 1.0148 1.1660
0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21859.62229184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.33440784
PAW double counting = 21136.06242758 -20992.70466587
entropy T*S EENTRO = 0.01164988
eigenvalues EBANDS = -2132.36534675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.01572477 eV
energy without entropy = -363.02737465 energy(sigma->0) = -363.01960807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7541406E-02 (-0.4700178E-04)
number of electron 183.9999934 magnetization
augmentation part 6.3109786 magnetization
Broyden mixing:
rms(total) = 0.23460E-02 rms(broyden)= 0.23456E-02
rms(prec ) = 0.29606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8468
6.8302 3.1422 2.3307 2.3307 1.0829 1.0829 1.2168 1.2168 1.0160 1.0160
0.9576 0.9576 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21860.68952046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.32564231
PAW double counting = 21145.89838830 -21002.54044532
entropy T*S EENTRO = 0.01165064
eigenvalues EBANDS = -2131.29707605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.02326618 eV
energy without entropy = -363.03491682 energy(sigma->0) = -363.02714973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3223200E-02 (-0.2499635E-04)
number of electron 183.9999934 magnetization
augmentation part 6.3112177 magnetization
Broyden mixing:
rms(total) = 0.17664E-02 rms(broyden)= 0.17647E-02
rms(prec ) = 0.21877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
7.2853 3.5369 2.2378 2.2378 1.4673 1.0130 1.0130 1.1856 1.1856 1.0390
1.0390 0.8681 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.14048809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.32006673
PAW double counting = 21148.03713342 -21004.67810259
entropy T*S EENTRO = 0.01165094
eigenvalues EBANDS = -2130.84484417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.02648938 eV
energy without entropy = -363.03814032 energy(sigma->0) = -363.03037303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2418305E-02 (-0.9864262E-05)
number of electron 183.9999934 magnetization
augmentation part 6.3110821 magnetization
Broyden mixing:
rms(total) = 0.96797E-03 rms(broyden)= 0.96775E-03
rms(prec ) = 0.12825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
7.5927 3.9229 2.4500 2.4500 1.4584 1.4584 1.0020 1.0020 1.1577 1.1577
1.0691 1.0691 0.9298 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.35845343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31594424
PAW double counting = 21148.53685330 -21005.17839811
entropy T*S EENTRO = 0.01165102
eigenvalues EBANDS = -2130.62459910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.02890769 eV
energy without entropy = -363.04055871 energy(sigma->0) = -363.03279136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1568237E-02 (-0.7022119E-05)
number of electron 183.9999934 magnetization
augmentation part 6.3110456 magnetization
Broyden mixing:
rms(total) = 0.58762E-03 rms(broyden)= 0.58732E-03
rms(prec ) = 0.78553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
7.9837 4.7920 2.5169 2.5169 1.6406 1.6406 0.9948 0.9948 1.2437 1.1023
1.1023 1.0472 1.0472 0.9535 0.9535 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.50238756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31388278
PAW double counting = 21148.39703940 -21005.03831481
entropy T*S EENTRO = 0.01165063
eigenvalues EBANDS = -2130.48044075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03047592 eV
energy without entropy = -363.04212655 energy(sigma->0) = -363.03435947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8196465E-03 (-0.3439143E-05)
number of electron 183.9999934 magnetization
augmentation part 6.3110026 magnetization
Broyden mixing:
rms(total) = 0.37710E-03 rms(broyden)= 0.37699E-03
rms(prec ) = 0.49318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
8.2187 5.1280 2.6534 2.6534 1.7666 1.7067 0.9996 0.9996 1.1847 1.1847
1.0477 1.0477 1.1448 1.1448 0.9320 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.56959584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31284405
PAW double counting = 21147.91932485 -21004.56091331
entropy T*S EENTRO = 0.01165051
eigenvalues EBANDS = -2130.41270022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03129557 eV
energy without entropy = -363.04294608 energy(sigma->0) = -363.03517907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3273135E-03 (-0.8844524E-06)
number of electron 183.9999934 magnetization
augmentation part 6.3110251 magnetization
Broyden mixing:
rms(total) = 0.20148E-03 rms(broyden)= 0.20141E-03
rms(prec ) = 0.28771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0028
8.4710 5.4514 2.9156 2.5486 1.8865 1.8865 0.9985 0.9985 1.3783 1.3783
1.1235 1.1235 1.0617 1.0617 1.0749 0.8639 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.58988369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31248560
PAW double counting = 21146.87562023 -21003.51707151
entropy T*S EENTRO = 0.01165060
eigenvalues EBANDS = -2130.39251851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03162288 eV
energy without entropy = -363.04327349 energy(sigma->0) = -363.03550642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1722362E-03 (-0.7113609E-06)
number of electron 183.9999934 magnetization
augmentation part 6.3110459 magnetization
Broyden mixing:
rms(total) = 0.23576E-03 rms(broyden)= 0.23566E-03
rms(prec ) = 0.27312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
8.5678 5.6686 3.2471 2.4457 2.3665 1.9333 1.0051 1.0051 1.2046 1.2046
1.4254 1.0413 1.0413 1.1354 1.1354 1.1020 0.8642 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.61154763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31238384
PAW double counting = 21146.62098696 -21003.26244039
entropy T*S EENTRO = 0.01165061
eigenvalues EBANDS = -2130.37092290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03179512 eV
energy without entropy = -363.04344573 energy(sigma->0) = -363.03567866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7905875E-04 (-0.2699242E-06)
number of electron 183.9999934 magnetization
augmentation part 6.3110293 magnetization
Broyden mixing:
rms(total) = 0.12415E-03 rms(broyden)= 0.12413E-03
rms(prec ) = 0.14950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
8.6810 6.1453 3.8747 2.4985 2.4985 1.7481 1.7481 1.3341 1.3341 1.0013
1.0013 1.3290 1.0551 1.0551 1.1024 1.1024 0.9427 0.9427 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.64167721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31298242
PAW double counting = 21146.56815173 -21003.20970494
entropy T*S EENTRO = 0.01165046
eigenvalues EBANDS = -2130.34137104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03187418 eV
energy without entropy = -363.04352464 energy(sigma->0) = -363.03575766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4233008E-04 (-0.3371613E-06)
number of electron 183.9999934 magnetization
augmentation part 6.3110067 magnetization
Broyden mixing:
rms(total) = 0.18130E-03 rms(broyden)= 0.18120E-03
rms(prec ) = 0.19243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
8.7069 6.3491 4.0689 2.5293 2.5293 1.8319 1.8319 1.1743 1.1743 1.0074
1.0074 1.0492 1.0492 1.1390 1.1390 1.1646 1.1646 1.0127 0.8599 0.8961
0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.65089768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31303847
PAW double counting = 21146.60322115 -21003.24479173
entropy T*S EENTRO = 0.01165035
eigenvalues EBANDS = -2130.33223145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03191651 eV
energy without entropy = -363.04356686 energy(sigma->0) = -363.03579996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9059109E-05 (-0.8990722E-07)
number of electron 183.9999934 magnetization
augmentation part 6.3110067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15517.02638880
-Hartree energ DENC = -21861.64791552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 473.31283596
PAW double counting = 21146.63657943 -21003.27809158
entropy T*S EENTRO = 0.01165040
eigenvalues EBANDS = -2130.33507866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03192557 eV
energy without entropy = -363.04357597 energy(sigma->0) = -363.03580903
--------------------------------------------------------------------------------------------------------
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 -57.5884 2 -57.4197 3 -57.9844 4 -57.2238 5 -56.9735
6 -57.9628 7 -93.0054 8 -93.5315 9 -93.2333 10 -91.2254
11 -92.7646 12 -93.1237 13 -93.0993 14 -93.0967 15 -92.5950
16 -92.7758 17 -79.3916 18 -79.4804 19 -80.4316 20 -80.2507
21 -79.1934 22 -79.6964 23 -80.2664 24 -80.4306 25 -70.8812
26 -72.2642 27 -71.6803 28 -71.9505 29 -72.4571 30 -72.2170
31 -41.8019 32 -41.6620 33 -43.5803 34 -41.3005 35 -41.1858
36 -41.3903 37 -41.7615 38 -41.8109 39 -41.7275 40 -44.8682
41 -44.8438 42 -40.5867 43 -41.2343 44 -39.8611 45 -39.7053
46 -39.8650 47 -39.6375 48 -42.7863 49 -42.9200 50 -49.4861
51 -42.8806 52 -41.1734 53 -40.8290 54 -44.5465 55 -47.3922
56 -47.4626 57 -45.1031 58 -42.1755 59 -42.0416 60 -41.9986
61 -44.8344 62 -44.6890 63 -39.7351 64 -40.0316 65 -39.6590
66 -39.4983 67 -39.8144 68 -39.6316 69 -43.0864 70 -43.4976
71 -42.9307 72 -43.0268
E-fermi : -4.2342 XC(G=0): -1.0144 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2429 2.00000
2 -25.0376 2.00000
3 -24.6146 2.00000
4 -24.5134 2.00000
5 -24.1173 2.00000
6 -24.0290 2.00000
7 -23.5230 2.00000
8 -23.4133 2.00000
9 -21.4020 2.00000
10 -20.7002 2.00000
11 -20.3999 2.00000
12 -20.0826 2.00000
13 -19.5962 2.00000
14 -18.6850 2.00000
15 -18.3676 2.00000
16 -17.4768 2.00000
17 -17.2947 2.00000
18 -16.7653 2.00000
19 -16.3775 2.00000
20 -16.0264 2.00000
21 -13.9594 2.00000
22 -13.8694 2.00000
23 -13.5492 2.00000
24 -13.5196 2.00000
25 -13.1156 2.00000
26 -12.8286 2.00000
27 -12.6190 2.00000
28 -12.5341 2.00000
29 -12.4343 2.00000
30 -12.3461 2.00000
31 -11.8902 2.00000
32 -11.7584 2.00000
33 -11.7155 2.00000
34 -11.5826 2.00000
35 -11.4954 2.00000
36 -11.4141 2.00000
37 -11.3649 2.00000
38 -10.4305 2.00000
39 -10.3746 2.00000
40 -10.2632 2.00000
41 -10.0869 2.00000
42 -10.0022 2.00000
43 -9.9920 2.00000
44 -9.8831 2.00000
45 -9.8587 2.00000
46 -9.8146 2.00000
47 -9.6420 2.00000
48 -9.6127 2.00000
49 -9.5024 2.00000
50 -9.3700 2.00000
51 -9.2308 2.00000
52 -9.1489 2.00000
53 -9.1009 2.00000
54 -9.0608 2.00000
55 -8.8844 2.00000
56 -8.7037 2.00000
57 -8.6884 2.00000
58 -8.6301 2.00000
59 -8.3748 2.00000
60 -8.3427 2.00000
61 -8.2838 2.00000
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90 -5.2609 2.00000
91 -4.8517 2.00011
92 -4.4025 1.99989
93 -1.6552 -0.00000
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95 -0.7406 -0.00000
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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
10.181 13.539 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.539 18.002 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.316 0.002 -0.003 8.444 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.440 -0.001
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.001 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.657 0.006 -0.010
-0.010 -0.013 -0.003 8.440 -0.001 0.006 -18.649 0.003
0.002 0.003 0.005 -0.001 8.432 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.402 -3.159 0.082 0.183 0.004 0.012 0.029 0.000
-3.159 1.376 -0.063 -0.148 0.008 -0.007 -0.016 0.000
0.082 -0.063 1.596 -0.003 -0.007 0.139 -0.004 0.005
0.183 -0.148 -0.003 1.601 0.005 -0.004 0.133 -0.001
0.004 0.008 -0.007 0.005 1.632 0.005 -0.001 0.127
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0.029 -0.016 -0.004 0.133 -0.001 -0.001 0.011 -0.000
0.000 0.000 0.005 -0.001 0.127 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4478.53619 4946.94939 6091.52862 505.99639 -565.27531 1055.88417
Hartree 6519.61795 6951.43550 8390.59592 489.47678 -457.17821 1034.82846
E(xc) -730.48225 -731.79875 -730.84572 0.09292 -0.63364 -0.45317
Local -12985.90435-13849.51283-16454.32513 -994.44645 984.03593 -2093.27611
n-local -74.06047 -52.69496 -74.04305 -5.23863 4.64436 3.02712
augment 10.87307 8.50109 9.57381 -0.04902 1.50968 -0.51756
Kinetic 2793.71068 2775.54256 2773.07506 10.78408 25.65746 6.93991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.0535644 61.1847589 18.3222564 6.6160791 -7.2397246 6.4328132
in kB 4.4600281 10.8920926 3.2617227 1.1777924 -1.2888136 1.1451675
external PRESSURE = 6.2046145 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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-----------------------------------------------------------------------------------------------
0.472E+02 -.332E+02 -.131E+02 -.441E-12 0.284E-13 -.163E-12 -.472E+02 0.332E+02 0.131E+02 0.676E-03 -.224E-02 0.429E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.75003 10.48722 5.17157 -0.207351 0.101548 0.073899
8.35942 7.89083 4.46079 0.053437 -0.309594 0.076559
4.44860 9.07046 3.68527 0.004974 -0.049953 -0.017870
19.52690 13.16889 7.05099 0.119878 -4.651197 0.912403
16.95983 11.61468 7.92602 10.337963 7.303999 -18.485034
17.59328 15.49734 7.00841 -0.959915 0.635982 0.381276
8.33144 9.72879 4.56184 0.962068 0.621312 0.276713
5.36838 10.67742 3.95780 -0.127056 0.078263 -0.142940
11.05458 10.75771 5.70411 -1.666005 -4.520155 -1.987703
13.47300 9.42387 5.06092 -3.451268 -14.692250 4.626771
11.46715 8.27735 7.54785 1.087417 1.983844 -1.454127
18.34438 11.57923 6.69203 0.403833 1.821515 -1.322940
19.04236 14.75594 6.29006 -0.781068 -4.019764 -0.306772
18.84466 8.38541 6.24973 -0.479997 0.368295 -0.619560
16.80800 6.49398 5.21905 -0.535023 0.115872 -0.746660
16.69087 7.39261 8.14564 -0.171467 -0.847774 -0.329669
8.75625 10.35406 3.09876 0.286854 -0.079516 -0.132884
9.49126 10.25099 5.64907 -0.835203 0.360143 -0.204453
6.12183 11.21526 2.55635 0.155851 -0.212329 0.437170
4.28996 11.88807 4.37179 0.643824 0.029013 -0.347624
17.68557 11.83484 5.20111 -1.665361 -3.319502 2.563743
18.83217 9.99231 6.55823 0.030011 1.056733 1.050653
18.93550 14.33255 4.68035 -0.291619 0.039239 0.370040
20.34281 15.58034 6.49487 3.244391 3.877639 0.996724
11.92162 9.31928 6.05161 -0.064471 -1.413273 1.287389
10.69721 9.20530 8.82244 -0.117959 -0.671255 -0.849688
13.34108 10.79180 4.83980 -19.065334 1.698434 6.412502
17.35703 7.49298 6.51721 0.967883 0.635925 0.754776
17.77784 7.70792 9.43526 -0.960762 1.280094 -0.207828
17.81633 5.23502 4.63368 0.263747 0.016000 -0.206725
6.42571 9.92246 6.05858 -0.142327 0.020874 0.066549
7.03409 11.49778 5.51597 -0.026998 -0.034774 0.027786
8.05717 10.82321 2.61756 -0.320782 0.157802 -0.160202
8.21047 7.42378 5.43825 -0.042750 -0.123662 0.199154
9.31563 7.52476 4.06265 0.092660 0.100974 0.008700
7.57847 7.52899 3.78806 -0.239093 -0.099239 -0.158244
3.65126 9.17948 2.93292 0.008999 -0.040948 0.040758
3.99453 8.72444 4.62945 -0.029733 -0.000826 -0.070438
5.13382 8.27473 3.34410 -0.072481 0.098891 0.013829
5.58075 11.66005 1.89821 -0.284731 0.216148 -0.302661
3.47207 11.61733 4.78863 -0.572685 -0.151584 0.282567
11.39220 11.39169 4.12576 -1.118615 0.279707 1.783354
11.18094 11.78523 6.56484 0.234644 2.718205 2.223019
14.35100 8.95156 5.88993 4.044572 -1.999037 3.343502
13.43528 8.53841 4.05558 -0.130640 -2.447742 -3.160667
10.54529 7.22644 7.10261 -0.306071 -0.333636 0.040644
12.78610 7.74192 8.07898 -0.471354 0.087251 -0.137079
9.70031 9.45819 8.67550 1.030528 0.163733 0.572027
11.27989 9.72707 9.48582 -0.712082 0.035229 -0.267249
13.84414 11.29555 4.58292 18.825608 19.748053 -10.035897
12.17455 11.71462 5.06372 2.559459 -1.335538 -2.353495
19.35262 12.98705 8.14759 0.452500 0.941725 -0.324432
20.56646 12.71778 6.84833 -0.943684 1.160985 0.070902
17.90487 12.46374 4.59339 1.331626 3.174589 -2.598232
17.05433 11.89381 8.65461 4.481505 9.444384 24.627876
16.96311 10.82797 7.95472 -1.935481 -26.275642 0.985858
16.31298 12.08002 7.64407 -13.574568 8.412382 -6.754189
17.56679 16.47445 6.54858 -0.403872 0.895281 -0.177622
17.60455 15.63819 8.08990 0.201866 -0.018184 0.253532
16.67289 14.99024 6.75526 -0.499143 -0.301758 -0.195018
19.02425 15.09440 4.11238 0.065698 0.626247 -0.891049
20.42461 16.23501 7.23146 0.019490 -0.596878 -0.833454
19.08351 8.34463 4.77862 0.133982 -0.387226 -0.063374
19.97956 7.91038 7.04355 0.302798 -0.421567 0.213591
15.57158 5.85590 5.69836 -0.287994 -0.146115 0.174554
16.52759 7.33788 4.01161 0.097725 -0.048454 0.132869
15.59819 8.34424 8.33528 -0.308425 0.421157 0.034641
16.14947 5.99591 8.27338 0.113149 0.123314 0.046067
17.89992 8.69188 9.69500 0.058381 -0.351349 0.068860
18.58221 7.17186 9.63415 1.142256 -0.746672 0.251542
18.54003 5.43687 3.94814 -0.001654 0.011295 -0.004725
18.07782 4.44371 5.20609 0.045447 -0.214683 0.167708
-----------------------------------------------------------------------------------
total drift: 0.026107 -0.026210 0.031427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -363.0319255666 eV
energy without entropy= -363.0435759710 energy(sigma->0) = -363.03580903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.013 2.192
2 0.674 1.520 0.017 2.212
3 0.671 1.502 0.017 2.190
4 0.676 1.437 0.012 2.125
5 0.793 2.053 0.042 2.888
6 0.679 1.557 0.018 2.255
7 0.671 0.970 0.335 1.977
8 0.672 0.959 0.317 1.947
9 0.682 0.989 0.319 1.989
10 0.765 1.285 0.453 2.502
11 0.675 0.928 0.198 1.800
12 0.664 0.919 0.313 1.896
13 0.687 1.059 0.406 2.151
14 0.675 0.965 0.277 1.917
15 0.681 0.997 0.250 1.928
16 0.681 0.989 0.239 1.909
17 1.242 2.961 0.010 4.214
18 1.239 2.963 0.005 4.207
19 1.241 2.956 0.010 4.208
20 1.245 2.948 0.011 4.204
21 1.235 3.015 0.011 4.261
22 1.231 2.978 0.004 4.213
23 1.250 2.950 0.012 4.211
24 1.246 2.988 0.011 4.244
25 0.972 2.143 0.006 3.121
26 0.953 2.218 0.012 3.183
27 1.041 2.497 0.021 3.560
28 0.976 2.194 0.006 3.176
29 0.964 2.251 0.014 3.229
30 0.965 2.241 0.014 3.220
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.151 0.006 0.000 0.158
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
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 0.159 0.006 0.000 0.165
42 0.129 0.001 0.000 0.130
43 0.170 0.001 0.000 0.171
44 0.184 0.001 0.000 0.185
45 0.176 0.001 0.000 0.176
46 0.154 0.001 0.000 0.155
47 0.147 0.001 0.000 0.148
48 0.154 0.004 0.000 0.158
49 0.157 0.004 0.000 0.161
50 0.271 0.013 0.001 0.285
51 0.111 0.002 0.000 0.113
52 0.156 0.002 0.000 0.159
53 0.150 0.002 0.000 0.152
54 0.175 0.008 0.001 0.184
55 0.265 0.008 0.001 0.273
56 0.264 0.008 0.001 0.273
57 0.236 0.006 0.000 0.242
58 0.166 0.002 0.000 0.168
59 0.162 0.002 0.000 0.165
60 0.164 0.002 0.000 0.167
61 0.161 0.006 0.000 0.168
62 0.148 0.005 0.000 0.153
63 0.153 0.001 0.000 0.153
64 0.155 0.001 0.000 0.156
65 0.154 0.001 0.000 0.155
66 0.151 0.001 0.000 0.151
67 0.155 0.001 0.000 0.156
68 0.151 0.001 0.000 0.151
69 0.159 0.004 0.000 0.163
70 0.169 0.005 0.000 0.174
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.84 57.07 3.38 94.30
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 671.732
User time (sec): 596.002
System time (sec): 75.730
Elapsed time (sec): 671.803
Maximum memory used (kb): 1291956.
Average memory used (kb): N/A
Minor page faults: 368017
Major page faults: 0
Voluntary context switches: 11730