iterations/neb0_image09_iter58_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 10:11:12
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 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.82 7 1.86
2 0.280 0.394 0.300- 34 1.10 35 1.10 36 1.10 7 1.88
3 0.150 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.661 0.645 0.466- 52 1.10 53 1.15 12 1.92 13 1.95
5 0.577 0.577 0.545- 56 1.11 57 1.16 55 1.18 12 1.97
6 0.585 0.774 0.463- 59 1.11 60 1.12 58 1.12 13 1.98
7 0.279 0.487 0.305- 17 1.66 18 1.67 1 1.86 2 1.88
8 0.181 0.533 0.266- 20 1.67 19 1.68 1 1.82 3 1.87
9 0.364 0.529 0.379- 43 1.56 42 1.62 18 1.63 25 1.72
10 0.439 0.462 0.328- 44 1.58 45 1.69 25 1.81 27 1.95
11 0.384 0.415 0.503- 47 1.48 46 1.48 26 1.72 25 1.72
12 0.617 0.579 0.440- 22 1.60 21 1.73 4 1.92 5 1.97
13 0.640 0.730 0.419- 23 1.69 24 1.73 4 1.95 6 1.98
14 0.627 0.424 0.414- 64 1.48 63 1.49 22 1.67 28 1.76
15 0.558 0.325 0.344- 66 1.48 65 1.52 30 1.75 28 1.80
16 0.555 0.368 0.542- 68 1.50 67 1.52 29 1.71 28 1.78
17 0.294 0.517 0.206- 33 0.98 7 1.66
18 0.311 0.516 0.388- 9 1.63 7 1.67
19 0.206 0.561 0.174- 40 0.97 8 1.68
20 0.145 0.594 0.296- 41 0.96 8 1.67
21 0.581 0.596 0.353- 54 0.92 12 1.73
22 0.634 0.504 0.443- 12 1.60 14 1.67
23 0.628 0.721 0.309- 61 0.97 13 1.69
24 0.679 0.792 0.425- 62 0.98 13 1.73
25 0.392 0.457 0.404- 9 1.72 11 1.72 10 1.81
26 0.359 0.455 0.591- 49 1.01 48 1.01 11 1.72
27 0.429 0.547 0.267- 50 1.06 10 1.95
28 0.579 0.377 0.434- 14 1.76 16 1.78 15 1.80
29 0.592 0.385 0.626- 70 1.01 69 1.03 16 1.71
30 0.592 0.261 0.305- 72 1.02 71 1.02 15 1.75
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.371 0.366- 2 1.10
35 0.312 0.375 0.273- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.459 0.199- 3 1.10
38 0.135 0.436 0.311- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.187 0.583 0.130- 19 0.97
41 0.118 0.579 0.322- 20 0.96
42 0.372 0.552 0.278- 9 1.62
43 0.375 0.590 0.441- 9 1.56
44 0.482 0.462 0.388- 10 1.58
45 0.445 0.399 0.255- 10 1.69
46 0.353 0.360 0.482- 11 1.48
47 0.425 0.387 0.542- 11 1.48
48 0.328 0.474 0.586- 26 1.01
49 0.374 0.486 0.635- 26 1.01
50 0.453 0.578 0.301- 27 1.06
51 0.378 0.613 0.303-
52 0.654 0.653 0.537- 4 1.10
53 0.699 0.655 0.473- 4 1.15
54 0.591 0.621 0.305- 21 0.92
55 0.590 0.615 0.601- 5 1.18
56 0.578 0.527 0.578- 5 1.11
57 0.543 0.586 0.513- 5 1.16
58 0.582 0.826 0.434- 6 1.12
59 0.585 0.783 0.536- 6 1.11
60 0.552 0.752 0.448- 6 1.12
61 0.632 0.756 0.265- 23 0.97
62 0.680 0.815 0.482- 24 0.98
63 0.634 0.415 0.316- 14 1.49
64 0.665 0.396 0.467- 14 1.48
65 0.516 0.291 0.376- 15 1.52
66 0.549 0.367 0.265- 15 1.48
67 0.519 0.419 0.561- 16 1.52
68 0.536 0.299 0.550- 16 1.50
69 0.595 0.434 0.643- 29 1.03
70 0.620 0.359 0.643- 29 1.01
71 0.617 0.272 0.260- 30 1.02
72 0.601 0.221 0.343- 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)
0.225890990 0.524703280 0.346428480
0.280497960 0.393579260 0.299900920
0.150413760 0.453092560 0.248536390
0.661179490 0.645149310 0.465982860
0.577384740 0.577217780 0.545496540
0.585145040 0.774301600 0.463336930
0.278789230 0.487334270 0.304954310
0.180772250 0.533407680 0.266271280
0.363805270 0.529183820 0.379408830
0.439095720 0.461814430 0.328038060
0.383898050 0.414822470 0.502647180
0.616662320 0.579282060 0.440216250
0.639701730 0.729956610 0.418899620
0.627456570 0.423626850 0.413638150
0.558045840 0.325063470 0.344467430
0.555257800 0.367506170 0.541560310
0.293718810 0.516844060 0.206187750
0.310503370 0.515829350 0.388213040
0.206097990 0.561178050 0.173752660
0.145386290 0.593761740 0.295570040
0.580883900 0.596282830 0.352966180
0.633932710 0.503690560 0.442849680
0.628475180 0.721149000 0.309268970
0.679461840 0.792305480 0.424928420
0.392396000 0.456821490 0.403821580
0.358871820 0.455169850 0.590516180
0.429386440 0.546922010 0.267475710
0.578932330 0.376833930 0.433583720
0.592029900 0.384648590 0.625664060
0.591939510 0.260723380 0.304518200
0.216753060 0.495806770 0.406132850
0.237061930 0.574238530 0.370194660
0.269662500 0.540933400 0.175641420
0.275275250 0.370765540 0.365920200
0.312488260 0.375088390 0.273300220
0.253911660 0.376304360 0.254557560
0.123969710 0.459419630 0.198839760
0.134972700 0.436304660 0.311266760
0.172603670 0.412794440 0.225685420
0.187374630 0.582641280 0.129958850
0.117777440 0.579412710 0.322143630
0.372458360 0.552358850 0.277601180
0.374926410 0.589753560 0.440706830
0.482292360 0.461892270 0.388207550
0.444890470 0.398577180 0.254529600
0.352837880 0.359738000 0.481818140
0.424845370 0.386894870 0.542472750
0.327733120 0.474474390 0.585925950
0.373538400 0.486235050 0.634603750
0.452869080 0.577993360 0.300898740
0.377940210 0.613179730 0.303044900
0.653703850 0.652900400 0.536706620
0.698833280 0.654792740 0.472848160
0.590819660 0.621303200 0.305449380
0.589651010 0.614761490 0.601236890
0.577548310 0.527312260 0.577763340
0.542758340 0.585975350 0.512906430
0.582220410 0.825719930 0.433932290
0.584644920 0.782970740 0.536463400
0.552038750 0.751792680 0.447651190
0.631904320 0.755766800 0.264518730
0.679715470 0.815243150 0.482469030
0.634078340 0.415444900 0.316000340
0.664563320 0.395564140 0.467199660
0.516013980 0.290556670 0.376462410
0.549196820 0.366531340 0.264894210
0.519110950 0.418623000 0.561282330
0.536194400 0.298549480 0.550177080
0.594947550 0.434449860 0.643427050
0.619603990 0.359114210 0.642741030
0.616617970 0.271618220 0.259723870
0.601316850 0.221303730 0.343404100
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)
0.22589099 0.52470328 0.34642848
0.28049796 0.39357926 0.29990092
0.15041376 0.45309256 0.24853639
0.66117949 0.64514931 0.46598286
0.57738474 0.57721778 0.54549654
0.58514504 0.77430160 0.46333693
0.27878923 0.48733427 0.30495431
0.18077225 0.53340768 0.26627128
0.36380527 0.52918382 0.37940883
0.43909572 0.46181443 0.32803806
0.38389805 0.41482247 0.50264718
0.61666232 0.57928206 0.44021625
0.63970173 0.72995661 0.41889962
0.62745657 0.42362685 0.41363815
0.55804584 0.32506347 0.34446743
0.55525780 0.36750617 0.54156031
0.29371881 0.51684406 0.20618775
0.31050337 0.51582935 0.38821304
0.20609799 0.56117805 0.17375266
0.14538629 0.59376174 0.29557004
0.58088390 0.59628283 0.35296618
0.63393271 0.50369056 0.44284968
0.62847518 0.72114900 0.30926897
0.67946184 0.79230548 0.42492842
0.39239600 0.45682149 0.40382158
0.35887182 0.45516985 0.59051618
0.42938644 0.54692201 0.26747571
0.57893233 0.37683393 0.43358372
0.59202990 0.38464859 0.62566406
0.59193951 0.26072338 0.30451820
0.21675306 0.49580677 0.40613285
0.23706193 0.57423853 0.37019466
0.26966250 0.54093340 0.17564142
0.27527525 0.37076554 0.36592020
0.31248826 0.37508839 0.27330022
0.25391166 0.37630436 0.25455756
0.12396971 0.45941963 0.19883976
0.13497270 0.43630466 0.31126676
0.17260367 0.41279444 0.22568542
0.18737463 0.58264128 0.12995885
0.11777744 0.57941271 0.32214363
0.37245836 0.55235885 0.27760118
0.37492641 0.58975356 0.44070683
0.48229236 0.46189227 0.38820755
0.44489047 0.39857718 0.25452960
0.35283788 0.35973800 0.48181814
0.42484537 0.38689487 0.54247275
0.32773312 0.47447439 0.58592595
0.37353840 0.48623505 0.63460375
0.45286908 0.57799336 0.30089874
0.37794021 0.61317973 0.30304490
0.65370385 0.65290040 0.53670662
0.69883328 0.65479274 0.47284816
0.59081966 0.62130320 0.30544938
0.58965101 0.61476149 0.60123689
0.57754831 0.52731226 0.57776334
0.54275834 0.58597535 0.51290643
0.58222041 0.82571993 0.43393229
0.58464492 0.78297074 0.53646340
0.55203875 0.75179268 0.44765119
0.63190432 0.75576680 0.26451873
0.67971547 0.81524315 0.48246903
0.63407834 0.41544490 0.31600034
0.66456332 0.39556414 0.46719966
0.51601398 0.29055667 0.37646241
0.54919682 0.36653134 0.26489421
0.51911095 0.41862300 0.56128233
0.53619440 0.29854948 0.55017708
0.59494755 0.43444986 0.64342705
0.61960399 0.35911421 0.64274103
0.61661797 0.27161822 0.25972387
0.60131685 0.22130373 0.34340410
position of ions in cartesian coordinates (Angst):
6.77672970 10.49406560 5.19642720
8.41493880 7.87158520 4.49851380
4.51241280 9.06185120 3.72804585
19.83538470 12.90298620 6.98974290
17.32154220 11.54435560 8.18244810
17.55435120 15.48603200 6.95005395
8.36367690 9.74668540 4.57431465
5.42316750 10.66815360 3.99406920
10.91415810 10.58367640 5.69113245
13.17287160 9.23628860 4.92057090
11.51694150 8.29644940 7.53970770
18.49986960 11.58564120 6.60324375
19.19105190 14.59913220 6.28349430
18.82369710 8.47253700 6.20457225
16.74137520 6.50126940 5.16701145
16.65773400 7.35012340 8.12340465
8.81156430 10.33688120 3.09281625
9.31510110 10.31658700 5.82319560
6.18293970 11.22356100 2.60628990
4.36158870 11.87523480 4.43355060
17.42651700 11.92565660 5.29449270
19.01798130 10.07381120 6.64274520
18.85425540 14.42298000 4.63903455
20.38385520 15.84610960 6.37392630
11.77188000 9.13642980 6.05732370
10.76615460 9.10339700 8.85774270
12.88159320 10.93844020 4.01213565
17.36796990 7.53667860 6.50375580
17.76089700 7.69297180 9.38496090
17.75818530 5.21446760 4.56777300
6.50259180 9.91613540 6.09199275
7.11185790 11.48477060 5.55291990
8.08987500 10.81866800 2.63462130
8.25825750 7.41531080 5.48880300
9.37464780 7.50176780 4.09950330
7.61734980 7.52608720 3.81836340
3.71909130 9.18839260 2.98259640
4.04918100 8.72609320 4.66900140
5.17811010 8.25588880 3.38528130
5.62123890 11.65282560 1.94938275
3.53332320 11.58825420 4.83215445
11.17375080 11.04717700 4.16401770
11.24779230 11.79507120 6.61060245
14.46877080 9.23784540 5.82311325
13.34671410 7.97154360 3.81794400
10.58513640 7.19476000 7.22727210
12.74536110 7.73789740 8.13709125
9.83199360 9.48948780 8.78888925
11.20615200 9.72470100 9.51905625
13.58607240 11.55986720 4.51348110
11.33820630 12.26359460 4.54567350
19.61111550 13.05800800 8.05059930
20.96499840 13.09585480 7.09272240
17.72458980 12.42606400 4.58174070
17.68953030 12.29522980 9.01855335
17.32644930 10.54624520 8.66645010
16.28275020 11.71950700 7.69359645
17.46661230 16.51439860 6.50898435
17.53934760 15.65941480 8.04695100
16.56116250 15.03585360 6.71476785
18.95712960 15.11533600 3.96778095
20.39146410 16.30486300 7.23703545
19.02235020 8.30889800 4.74000510
19.93689960 7.91128280 7.00799490
15.48041940 5.81113340 5.64693615
16.47590460 7.33062680 3.97341315
15.57332850 8.37246000 8.41923495
16.08583200 5.97098960 8.25265620
17.84842650 8.68899720 9.65140575
18.58811970 7.18228420 9.64111545
18.49853910 5.43236440 3.89585805
18.03950550 4.42607460 5.15106150
--------------------------------------------------------------------------------------------------------
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 2385
Maximum index for augmentation-charges 1437 (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) : 0.1430168E+04 (-0.4403207E+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 = 14929.12616899
-Hartree energ DENC = -20480.30030864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.16521775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06682120
eigenvalues EBANDS = -1086.60579582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1430.16841325 eV
energy without entropy = 1430.23523445 energy(sigma->0) = 1430.19068699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1204319E+04 (-0.1131109E+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 = 14929.12616899
-Hartree energ DENC = -20480.30030864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.16521775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03780611
eigenvalues EBANDS = -2291.02898695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.84984944 eV
energy without entropy = 225.81204333 energy(sigma->0) = 225.83724740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5770584E+03 (-0.5715739E+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 = 14929.12616899
-Hartree energ DENC = -20480.30030864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.16521775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2868.06113241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.20850632 eV
energy without entropy = -351.22010213 energy(sigma->0) = -351.21237159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7145254E+02 (-0.7106458E+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 = 14929.12616899
-Hartree energ DENC = -20480.30030864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.16521775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2939.51366748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.66104139 eV
energy without entropy = -422.67263720 energy(sigma->0) = -422.66490666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1713494E+01 (-0.1709390E+01)
number of electron 183.9999954 magnetization
augmentation part 8.2189804 magnetization
Broyden mixing:
rms(total) = 0.41760E+01 rms(broyden)= 0.41735E+01
rms(prec ) = 0.43392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -20480.30030864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.16521775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2941.22716150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.37453541 eV
energy without entropy = -424.38613122 energy(sigma->0) = -424.37840068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4450263E+02 (-0.1575078E+02)
number of electron 183.9999955 magnetization
augmentation part 6.1242613 magnetization
Broyden mixing:
rms(total) = 0.21769E+01 rms(broyden)= 0.21755E+01
rms(prec ) = 0.22251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -20901.51601215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.06279351
PAW double counting = 9855.23148057 -9709.48169307
entropy T*S EENTRO = 0.01782803
eigenvalues EBANDS = -2495.55417378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.87190230 eV
energy without entropy = -379.88973033 energy(sigma->0) = -379.87784497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1874945E+01 (-0.4462586E+01)
number of electron 183.9999962 magnetization
augmentation part 6.0803980 magnetization
Broyden mixing:
rms(total) = 0.12086E+01 rms(broyden)= 0.12077E+01
rms(prec ) = 0.12505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
1.2873 0.8110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -20997.62371044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.84306488
PAW double counting = 13734.73431311 -13589.30880808
entropy T*S EENTRO = 0.02787968
eigenvalues EBANDS = -2403.03757079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99695706 eV
energy without entropy = -378.02483674 energy(sigma->0) = -378.00625029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2680423E+01 (-0.5364690E+00)
number of electron 183.9999962 magnetization
augmentation part 6.0039622 magnetization
Broyden mixing:
rms(total) = 0.61910E+00 rms(broyden)= 0.61897E+00
rms(prec ) = 0.63817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.8698 1.2070 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21075.60881846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.03451059
PAW double counting = 15843.46549645 -15698.33537764
entropy T*S EENTRO = 0.01276168
eigenvalues EBANDS = -2326.25298115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.31653395 eV
energy without entropy = -375.32929562 energy(sigma->0) = -375.32078784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5131317E+00 (-0.3125519E+00)
number of electron 183.9999959 magnetization
augmentation part 5.9721935 magnetization
Broyden mixing:
rms(total) = 0.53135E+00 rms(broyden)= 0.53052E+00
rms(prec ) = 0.56542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.8553 1.2845 0.8170 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21148.76874470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.73131840
PAW double counting = 17556.80585792 -17411.80658589
entropy T*S EENTRO = 0.04282901
eigenvalues EBANDS = -2256.17595157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80340225 eV
energy without entropy = -374.84623125 energy(sigma->0) = -374.81767858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.1009498E+00 (-0.1222894E+01)
number of electron 183.9999964 magnetization
augmentation part 6.0914156 magnetization
Broyden mixing:
rms(total) = 0.38484E+00 rms(broyden)= 0.38315E+00
rms(prec ) = 0.41316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.2707 1.0884 1.0884 0.6539 0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21164.92257200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28609027
PAW double counting = 17614.28177275 -17469.28126099
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2240.64785244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.90435201 eV
energy without entropy = -374.91594782 energy(sigma->0) = -374.90821728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4181058E+00 (-0.1128608E+00)
number of electron 183.9999963 magnetization
augmentation part 6.0334469 magnetization
Broyden mixing:
rms(total) = 0.13219E+00 rms(broyden)= 0.13213E+00
rms(prec ) = 0.14801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
2.1450 1.6693 0.9702 0.9702 0.6594 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21193.86876932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.40401553
PAW double counting = 17932.97434814 -17788.03110552
entropy T*S EENTRO = 0.01238597
eigenvalues EBANDS = -2212.34499563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48624623 eV
energy without entropy = -374.49863221 energy(sigma->0) = -374.49037489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3508376E-01 (-0.8292355E-02)
number of electron 183.9999963 magnetization
augmentation part 6.0249917 magnetization
Broyden mixing:
rms(total) = 0.83286E-01 rms(broyden)= 0.83253E-01
rms(prec ) = 0.96699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.4043 2.4043 1.0429 1.0429 0.8878 0.6795 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21210.12988200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.67540284
PAW double counting = 17878.53656618 -17733.53685757
entropy T*S EENTRO = 0.01612721
eigenvalues EBANDS = -2196.38039373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45116247 eV
energy without entropy = -374.46728968 energy(sigma->0) = -374.45653821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2770276E-01 (-0.1605929E-01)
number of electron 183.9999962 magnetization
augmentation part 6.0138579 magnetization
Broyden mixing:
rms(total) = 0.47084E-01 rms(broyden)= 0.46596E-01
rms(prec ) = 0.54875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.4990 2.4990 0.6881 0.6881 1.0320 1.0320 1.0159 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21233.59896743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.01816158
PAW double counting = 17806.52885912 -17661.46729918
entropy T*S EENTRO = 0.04782758
eigenvalues EBANDS = -2173.31991597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42345971 eV
energy without entropy = -374.47128729 energy(sigma->0) = -374.43940224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1136683E-03 (-0.2446627E-02)
number of electron 183.9999963 magnetization
augmentation part 6.0180541 magnetization
Broyden mixing:
rms(total) = 0.20613E-01 rms(broyden)= 0.20584E-01
rms(prec ) = 0.30018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.5868 2.5868 0.6875 0.6875 1.1002 1.1002 0.9044 0.9044 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21241.68931219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.15114105
PAW double counting = 17804.95624672 -17659.88812945
entropy T*S EENTRO = 0.04372306
eigenvalues EBANDS = -2165.36511716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42357338 eV
energy without entropy = -374.46729644 energy(sigma->0) = -374.43814773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5309930E-02 (-0.5826450E-03)
number of electron 183.9999963 magnetization
augmentation part 6.0138554 magnetization
Broyden mixing:
rms(total) = 0.17854E-01 rms(broyden)= 0.17838E-01
rms(prec ) = 0.24790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
3.3488 2.5923 1.9091 0.6863 0.6863 1.1788 0.9820 0.9820 0.9139 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21250.88681258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.25799893
PAW double counting = 17796.10090239 -17651.02571623
entropy T*S EENTRO = 0.05034884
eigenvalues EBANDS = -2156.29347924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42888331 eV
energy without entropy = -374.47923215 energy(sigma->0) = -374.44566625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1178256E-01 (-0.6637106E-03)
number of electron 183.9999963 magnetization
augmentation part 6.0131743 magnetization
Broyden mixing:
rms(total) = 0.92289E-02 rms(broyden)= 0.92188E-02
rms(prec ) = 0.13338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
3.7340 2.4809 1.7429 1.4537 0.6857 0.6857 1.0060 1.0060 0.9478 0.9478
0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21264.89122107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.39537670
PAW double counting = 17785.15212925 -17640.06502854
entropy T*S EENTRO = 0.05030067
eigenvalues EBANDS = -2142.45009747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44066587 eV
energy without entropy = -374.49096654 energy(sigma->0) = -374.45743276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7597991E-02 (-0.5681250E-03)
number of electron 183.9999963 magnetization
augmentation part 6.0119204 magnetization
Broyden mixing:
rms(total) = 0.17861E-01 rms(broyden)= 0.17840E-01
rms(prec ) = 0.20121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
3.9171 2.5236 2.1530 1.3318 0.6875 0.6875 1.0717 1.0717 0.9491 0.9491
0.6499 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21269.70681920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42507988
PAW double counting = 17782.70757830 -17637.61746039
entropy T*S EENTRO = 0.05011799
eigenvalues EBANDS = -2137.67463503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44826386 eV
energy without entropy = -374.49838185 energy(sigma->0) = -374.46496986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7032769E-02 (-0.3455974E-03)
number of electron 183.9999963 magnetization
augmentation part 6.0142590 magnetization
Broyden mixing:
rms(total) = 0.54761E-02 rms(broyden)= 0.53982E-02
rms(prec ) = 0.73341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
4.9679 2.4469 2.4469 1.3796 1.3796 0.6877 0.6877 1.0586 1.0586 0.8992
0.8992 0.8128 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21273.17809139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43399853
PAW double counting = 17785.20807686 -17640.11802000
entropy T*S EENTRO = 0.05034068
eigenvalues EBANDS = -2134.21947590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45529663 eV
energy without entropy = -374.50563731 energy(sigma->0) = -374.47207686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6342735E-02 (-0.9073871E-04)
number of electron 183.9999963 magnetization
augmentation part 6.0145871 magnetization
Broyden mixing:
rms(total) = 0.66307E-02 rms(broyden)= 0.66216E-02
rms(prec ) = 0.74570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
6.0614 3.0912 2.0836 2.0275 1.2492 1.2492 0.6877 0.6877 1.0354 1.0354
0.8426 0.8133 0.8133 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21277.49658377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.45809604
PAW double counting = 17786.61792719 -17641.52491722
entropy T*S EENTRO = 0.05034467
eigenvalues EBANDS = -2129.93438087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46163937 eV
energy without entropy = -374.51198404 energy(sigma->0) = -374.47842092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5982051E-02 (-0.8394407E-04)
number of electron 183.9999963 magnetization
augmentation part 6.0135912 magnetization
Broyden mixing:
rms(total) = 0.23965E-02 rms(broyden)= 0.23720E-02
rms(prec ) = 0.29238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
6.5631 3.1342 2.3558 1.7996 1.3561 1.3561 0.6876 0.6876 1.0710 1.0710
0.8603 0.8603 0.8704 0.8704 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21279.33107468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.45317532
PAW double counting = 17787.77662045 -17642.68342728
entropy T*S EENTRO = 0.05032282
eigenvalues EBANDS = -2128.10111262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46762142 eV
energy without entropy = -374.51794423 energy(sigma->0) = -374.48439569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1985909E-02 (-0.2471788E-04)
number of electron 183.9999963 magnetization
augmentation part 6.0140357 magnetization
Broyden mixing:
rms(total) = 0.28032E-02 rms(broyden)= 0.27980E-02
rms(prec ) = 0.31795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
6.8585 3.3406 2.3852 1.9136 1.3948 1.3948 1.1238 1.1238 0.6879 0.6879
0.8192 0.8192 1.0343 0.9237 0.7131 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21279.75532858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.45321852
PAW double counting = 17788.90124141 -17643.80789978
entropy T*S EENTRO = 0.05034363
eigenvalues EBANDS = -2127.67905711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46960733 eV
energy without entropy = -374.51995095 energy(sigma->0) = -374.48638853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2241657E-02 (-0.1690681E-04)
number of electron 183.9999963 magnetization
augmentation part 6.0136130 magnetization
Broyden mixing:
rms(total) = 0.12205E-02 rms(broyden)= 0.12111E-02
rms(prec ) = 0.15022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
7.3958 3.7664 2.3979 2.3979 1.5888 1.3469 1.0792 1.0792 0.6878 0.6878
0.9801 0.9801 0.8858 0.8858 0.8123 0.8123 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.09117083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.45048655
PAW double counting = 17789.96956600 -17644.87617971
entropy T*S EENTRO = 0.05032706
eigenvalues EBANDS = -2127.34275264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47184898 eV
energy without entropy = -374.52217604 energy(sigma->0) = -374.48862467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1396215E-02 (-0.6694380E-05)
number of electron 183.9999963 magnetization
augmentation part 6.0134358 magnetization
Broyden mixing:
rms(total) = 0.18345E-02 rms(broyden)= 0.18326E-02
rms(prec ) = 0.20118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
7.9527 4.1185 2.5426 2.5426 1.7928 1.2583 1.2583 0.6879 0.6879 1.0669
1.0669 1.0313 1.0313 0.8211 0.8211 0.8872 0.8635 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.30136681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44839695
PAW double counting = 17789.96837269 -17644.87480728
entropy T*S EENTRO = 0.05032131
eigenvalues EBANDS = -2127.13203664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47324520 eV
energy without entropy = -374.52356650 energy(sigma->0) = -374.49001896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7765154E-03 (-0.6460308E-05)
number of electron 183.9999963 magnetization
augmentation part 6.0136505 magnetization
Broyden mixing:
rms(total) = 0.47689E-03 rms(broyden)= 0.46751E-03
rms(prec ) = 0.57425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.1383 4.5714 2.4832 2.4832 2.0599 1.4074 1.4074 1.1316 1.1316 0.6879
0.6879 1.0763 1.0763 0.8292 0.8292 0.9213 0.8181 0.8181 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.39144110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44721907
PAW double counting = 17789.84449059 -17644.75093695
entropy T*S EENTRO = 0.05033354
eigenvalues EBANDS = -2127.04156146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47402171 eV
energy without entropy = -374.52435525 energy(sigma->0) = -374.49079956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3086771E-03 (-0.9535695E-06)
number of electron 183.9999963 magnetization
augmentation part 6.0136018 magnetization
Broyden mixing:
rms(total) = 0.28328E-03 rms(broyden)= 0.28320E-03
rms(prec ) = 0.36166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
8.3490 4.9451 2.9305 2.6472 1.8630 1.8630 1.2474 1.2474 0.6879 0.6879
1.0587 1.0587 1.1094 1.1094 0.8217 0.8217 0.5801 0.9224 0.8163 0.8163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.40134605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44627534
PAW double counting = 17790.02290262 -17644.92947427
entropy T*S EENTRO = 0.05033224
eigenvalues EBANDS = -2127.03089484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47433039 eV
energy without entropy = -374.52466263 energy(sigma->0) = -374.49110780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1923906E-03 (-0.1160478E-05)
number of electron 183.9999963 magnetization
augmentation part 6.0136551 magnetization
Broyden mixing:
rms(total) = 0.36269E-03 rms(broyden)= 0.36225E-03
rms(prec ) = 0.39773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
8.3181 5.6222 3.1177 2.5007 1.9086 1.9086 1.3971 1.3971 1.0757 1.0757
0.6879 0.6879 1.0502 1.0502 0.8335 0.8335 0.5801 0.9330 0.8472 0.8472
0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.40601733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44563800
PAW double counting = 17789.55275739 -17644.45918347
entropy T*S EENTRO = 0.05033314
eigenvalues EBANDS = -2127.02592509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47452278 eV
energy without entropy = -374.52485592 energy(sigma->0) = -374.49130049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6037877E-04 (-0.2519885E-06)
number of electron 183.9999963 magnetization
augmentation part 6.0136020 magnetization
Broyden mixing:
rms(total) = 0.15238E-03 rms(broyden)= 0.15208E-03
rms(prec ) = 0.18530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
8.4252 5.8812 3.1160 2.7104 2.1214 2.1214 1.4022 1.4022 1.1945 1.1945
0.6879 0.6879 1.0606 1.0606 0.8244 0.8244 0.5801 0.9561 0.9561 0.8458
0.8458 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.41239844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44579301
PAW double counting = 17789.68461594 -17644.59109865
entropy T*S EENTRO = 0.05033283
eigenvalues EBANDS = -2127.01970243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47458316 eV
energy without entropy = -374.52491598 energy(sigma->0) = -374.49136077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5413789E-04 (-0.3765720E-06)
number of electron 183.9999963 magnetization
augmentation part 6.0135944 magnetization
Broyden mixing:
rms(total) = 0.27236E-03 rms(broyden)= 0.27218E-03
rms(prec ) = 0.28832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
8.4859 6.1810 3.5258 2.4331 2.2828 2.2828 1.3507 1.3507 1.0575 1.0575
1.2992 0.6879 0.6879 1.0429 1.0429 0.8315 0.8315 0.9768 0.9768 0.5801
0.8690 0.8166 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.42469384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44576100
PAW double counting = 17789.63176324 -17644.53825974
entropy T*S EENTRO = 0.05033387
eigenvalues EBANDS = -2127.00741642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47463730 eV
energy without entropy = -374.52497117 energy(sigma->0) = -374.49141525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2152241E-04 (-0.9640324E-07)
number of electron 183.9999963 magnetization
augmentation part 6.0135971 magnetization
Broyden mixing:
rms(total) = 0.16620E-03 rms(broyden)= 0.16618E-03
rms(prec ) = 0.17794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8134
8.6095 6.3999 3.6364 2.6191 2.4651 1.9850 1.6046 1.3884 1.3884 1.1334
1.1334 0.6879 0.6879 1.0656 1.0656 0.8277 0.8277 1.0118 1.0118 0.5801
0.8457 0.8457 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.43392217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44581570
PAW double counting = 17789.55340279 -17644.45986938
entropy T*S EENTRO = 0.05033331
eigenvalues EBANDS = -2126.99829365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47465882 eV
energy without entropy = -374.52499212 energy(sigma->0) = -374.49143659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1449452E-04 (-0.1377220E-06)
number of electron 183.9999963 magnetization
augmentation part 6.0136117 magnetization
Broyden mixing:
rms(total) = 0.10095E-03 rms(broyden)= 0.10073E-03
rms(prec ) = 0.10898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
8.6879 6.5227 3.8365 2.5873 2.4924 1.8653 1.8653 1.0754 1.0754 1.2929
1.2929 1.1999 1.1999 0.6879 0.6879 1.0665 1.0665 0.8250 0.8250 0.5801
0.9550 0.9550 0.7981 0.8141 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.43867702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44577184
PAW double counting = 17789.53852913 -17644.44498109
entropy T*S EENTRO = 0.05033281
eigenvalues EBANDS = -2126.99352357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47467331 eV
energy without entropy = -374.52500612 energy(sigma->0) = -374.49145092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7364677E-05 (-0.3270863E-07)
number of electron 183.9999963 magnetization
augmentation part 6.0136117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14929.12616899
-Hartree energ DENC = -21280.44159899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44583707
PAW double counting = 17789.53158401 -17644.43804371
entropy T*S EENTRO = 0.05033294
eigenvalues EBANDS = -2126.99066659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47468068 eV
energy without entropy = -374.52501362 energy(sigma->0) = -374.49145833
--------------------------------------------------------------------------------------------------------
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 -57.6811 2 -57.7842 3 -58.1069 4 -58.1746 5 -57.5609
6 -57.6976 7 -93.5079 8 -93.5736 9 -94.1915 10 -93.1705
11 -92.9240 12 -93.6263 13 -93.7842 14 -93.3110 15 -92.9627
16 -92.9256 17 -79.9330 18 -80.5091 19 -80.6288 20 -80.3283
21 -79.8296 22 -80.0498 23 -80.0228 24 -79.9562 25 -72.4216
26 -72.4368 27 -71.2084 28 -72.0840 29 -72.3850 30 -72.2902
31 -41.9567 32 -41.7908 33 -43.8991 34 -41.4892 35 -41.4510
36 -41.5835 37 -41.9434 38 -41.9663 39 -41.9108 40 -44.9974
41 -44.8500 42 -42.3156 43 -39.8847 44 -39.3624 45 -39.2434
46 -39.6741 47 -40.0510 48 -43.1352 49 -43.1860 50 -41.7899
51 -41.4019 52 -42.0629 53 -41.7678 54 -44.6660 55 -40.7273
56 -41.1185 57 -40.6792 58 -41.1619 59 -41.2122 60 -41.1025
61 -44.4491 62 -44.3041 63 -40.0864 64 -39.7603 65 -39.8365
66 -39.8961 67 -39.5991 68 -39.9655 69 -42.9251 70 -43.2099
71 -42.9097 72 -42.9592
E-fermi : -3.6769 XC(G=0): -1.0413 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2063 2.00000
2 -24.8491 2.00000
3 -24.6179 2.00000
4 -24.5344 2.00000
5 -24.4137 2.00000
6 -24.1998 2.00000
7 -24.0421 2.00000
8 -23.9717 2.00000
9 -20.7391 2.00000
10 -20.5469 2.00000
11 -20.3182 2.00000
12 -20.1699 2.00000
13 -19.4766 2.00000
14 -17.9806 2.00000
15 -17.4915 2.00000
16 -17.1301 2.00000
17 -16.9540 2.00000
18 -16.5704 2.00000
19 -16.2882 2.00000
20 -15.8362 2.00000
21 -13.8656 2.00000
22 -13.7331 2.00000
23 -13.5099 2.00000
24 -13.2866 2.00000
25 -13.0718 2.00000
26 -12.7910 2.00000
27 -12.7550 2.00000
28 -12.5330 2.00000
29 -12.5158 2.00000
30 -12.0457 2.00000
31 -11.9495 2.00000
32 -11.5467 2.00000
33 -11.5026 2.00000
34 -11.3553 2.00000
35 -11.3033 2.00000
36 -11.1555 2.00000
37 -10.6788 2.00000
38 -10.4716 2.00000
39 -10.3206 2.00000
40 -10.2045 2.00000
41 -10.1622 2.00000
42 -10.0028 2.00000
43 -9.8337 2.00000
44 -9.7046 2.00000
45 -9.6707 2.00000
46 -9.6290 2.00000
47 -9.6172 2.00000
48 -9.3447 2.00000
49 -9.3053 2.00000
50 -9.2015 2.00000
51 -9.1635 2.00000
52 -9.0424 2.00000
53 -8.9455 2.00000
54 -8.9403 2.00000
55 -8.8873 2.00000
56 -8.8203 2.00000
57 -8.8124 2.00000
58 -8.7764 2.00000
59 -8.7242 2.00000
60 -8.4427 2.00000
61 -8.3665 2.00000
62 -8.3401 2.00000
63 -8.2180 2.00000
64 -8.1565 2.00000
65 -8.1107 2.00000
66 -7.9795 2.00000
67 -7.9711 2.00000
68 -7.8828 2.00000
69 -7.8301 2.00000
70 -7.6443 2.00000
71 -7.6307 2.00000
72 -7.5580 2.00000
73 -7.5072 2.00000
74 -7.3684 2.00000
75 -7.2693 2.00000
76 -7.1326 2.00000
77 -7.0766 2.00000
78 -7.0403 2.00000
79 -6.9627 2.00000
80 -6.9356 2.00000
81 -6.9147 2.00000
82 -6.6360 2.00000
83 -6.3239 2.00000
84 -6.2988 2.00000
85 -6.0358 2.00000
86 -5.8475 2.00000
87 -5.8113 2.00000
88 -5.6914 2.00000
89 -5.5121 2.00000
90 -5.3618 2.00000
91 -5.1850 2.00000
92 -3.9195 2.07087
93 -3.4344 -0.07087
94 -0.8838 -0.00000
95 -0.7832 -0.00000
96 -0.4954 -0.00000
97 -0.3612 -0.00000
98 -0.2058 -0.00000
99 -0.1416 -0.00000
100 -0.0716 -0.00000
101 -0.0033 -0.00000
102 0.0413 -0.00000
103 0.1282 -0.00000
104 0.2361 -0.00000
105 0.2436 -0.00000
106 0.2780 -0.00000
107 0.2970 -0.00000
108 0.3615 -0.00000
109 0.4137 -0.00000
110 0.4206 -0.00000
111 0.4916 -0.00000
112 0.5649 -0.00000
113 0.5827 -0.00000
114 0.6652 -0.00000
115 0.6691 -0.00000
116 0.6844 -0.00000
117 0.7015 -0.00000
118 0.7396 -0.00000
119 0.7931 -0.00000
120 0.8065 -0.00000
121 0.8391 -0.00000
122 0.8522 -0.00000
123 0.8759 -0.00000
124 0.9136 -0.00000
125 0.9533 -0.00000
126 0.9582 -0.00000
127 1.0113 -0.00000
128 1.0288 -0.00000
129 1.0804 -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
10.188 13.548 0.001 0.003 0.000 -0.002 -0.010 -0.000
13.548 18.014 0.001 0.004 0.000 -0.003 -0.013 -0.001
0.001 0.001 -4.320 0.002 -0.003 8.452 -0.003 0.006
0.003 0.004 0.002 -4.319 0.000 -0.003 8.449 -0.001
0.000 0.000 -0.003 0.000 -4.314 0.006 -0.001 8.440
-0.002 -0.003 8.452 -0.003 0.006 -18.671 0.005 -0.010
-0.010 -0.013 -0.003 8.449 -0.001 0.005 -18.666 0.002
-0.000 -0.001 0.006 -0.001 8.440 -0.010 0.002 -18.647
total augmentation occupancy for first ion, spin component: 1
7.503 -3.217 0.074 0.165 0.016 0.011 0.027 0.004
-3.217 1.407 -0.052 -0.136 -0.012 -0.006 -0.015 -0.003
0.074 -0.052 1.595 -0.010 -0.005 0.138 -0.004 0.006
0.165 -0.136 -0.010 1.613 0.033 -0.004 0.136 0.002
0.016 -0.012 -0.005 0.033 1.658 0.006 0.002 0.129
0.011 -0.006 0.138 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.136 0.002 -0.001 0.012 0.000
0.004 -0.003 0.006 0.002 0.129 0.001 0.000 0.011
------------------------ 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 4198.71676 4479.03961 6251.35740 426.42024 -627.68743 1151.87569
Hartree 6210.44126 6648.08444 8421.92608 407.77331 -507.39230 1068.51406
E(xc) -719.26249 -719.71776 -719.14571 0.13759 -0.42028 -0.02559
Local -12396.36947-13127.64901-16627.95080 -831.75537 1104.20156 -2210.83795
n-local -61.69344 -57.50921 -62.94493 -1.10673 -0.27446 3.33920
augment 10.71676 10.71188 8.92579 -0.18029 1.91726 -0.65914
Kinetic 2728.48267 2729.26992 2693.47299 -8.56274 27.92668 -15.09917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2052136 -25.0073726 -21.5964261 -7.2739970 -1.7289851 -2.8929132
in kB -2.8848473 -4.4518051 -3.8445894 -1.2949148 -0.3077934 -0.5149956
external PRESSURE = -3.7270806 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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-.200E+02 -.804E+02 0.955E+02 0.209E+02 0.863E+02 -.101E+03 -.815E+00 -.576E+01 0.592E+01 -.123E-05 -.248E-04 -.446E-04
-.341E+02 -.715E+02 -.852E+02 0.344E+02 0.754E+02 0.920E+02 -.241E+00 -.392E+01 -.700E+01 -.899E-05 -.349E-04 0.311E-04
-.416E+02 0.141E+02 0.545E+02 0.421E+02 -.143E+02 -.577E+02 -.424E+00 0.335E+00 0.307E+01 0.322E-04 0.421E-05 -.227E-04
-.702E+02 0.333E+02 -.168E+02 0.727E+02 -.347E+02 0.184E+02 -.235E+01 0.113E+01 -.174E+01 0.160E-04 -.586E-05 -.799E-05
0.332E+02 0.452E+02 0.757E+00 -.353E+02 -.462E+02 0.157E+00 0.250E+01 0.140E+01 -.847E+00 -.977E-05 -.187E-04 -.101E-05
0.429E+01 -.189E+00 0.526E+02 -.491E+01 0.214E+01 -.553E+02 0.620E+00 -.177E+01 0.259E+01 0.179E-04 -.772E-05 -.523E-05
0.307E+02 -.498E+01 -.299E+02 -.326E+02 0.665E+01 0.302E+02 0.211E+01 -.196E+01 -.616E+00 0.428E-06 -.577E-05 0.109E-05
0.162E+02 0.580E+02 -.235E+02 -.172E+02 -.607E+02 0.237E+02 0.123E+01 0.279E+01 -.312E+00 0.781E-05 -.108E-04 -.191E-04
-.222E+02 -.523E+02 -.580E+02 0.227E+02 0.581E+02 0.597E+02 -.516E+00 -.653E+01 -.181E+01 0.221E-04 0.903E-05 -.406E-05
-.798E+02 0.550E+02 -.482E+02 0.863E+02 -.592E+02 0.501E+02 -.612E+01 0.382E+01 -.199E+01 0.348E-04 -.106E-04 -.148E-04
-.700E+02 0.119E+02 0.653E+02 0.748E+02 -.104E+02 -.699E+02 -.503E+01 -.147E+01 0.472E+01 0.186E-04 0.354E-04 -.557E-05
-.347E+02 0.847E+02 -.296E+02 0.365E+02 -.902E+02 0.336E+02 -.190E+01 0.556E+01 -.401E+01 -.514E-05 0.220E-04 0.178E-04
-----------------------------------------------------------------------------------------------
0.150E+02 -.462E+02 -.143E+02 0.256E-12 -.995E-13 -.234E-12 -.151E+02 0.462E+02 0.143E+02 0.308E-03 -.493E-03 0.980E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77673 10.49407 5.19643 0.232828 -0.090640 0.086579
8.41494 7.87159 4.49851 0.016640 0.179114 0.020317
4.51241 9.06185 3.72805 -0.039399 0.009948 -0.003231
19.83538 12.90299 6.98974 -0.004402 1.969002 -0.079976
17.32154 11.54436 8.18245 0.090681 1.358205 -0.440782
17.55435 15.48603 6.95005 0.044735 0.021335 0.226214
8.36368 9.74669 4.57431 -0.680299 -0.419214 0.020797
5.42317 10.66815 3.99407 -0.325357 0.183666 -0.060132
10.91416 10.58368 5.69113 1.865089 2.555531 2.141826
13.17287 9.23629 4.92057 1.424428 1.034090 -1.765575
11.51694 8.29645 7.53971 -0.433033 -0.855176 0.675398
18.49987 11.58564 6.60324 -1.827031 0.988224 0.977044
19.19105 14.59913 6.28349 -0.607496 1.697687 -0.644899
18.82370 8.47254 6.20457 0.225296 -0.214800 0.328577
16.74138 6.50127 5.16701 0.162760 -0.204843 0.311903
16.65773 7.35012 8.12340 -0.260834 0.415816 -0.253843
8.81156 10.33688 3.09282 0.112706 -0.062549 0.324160
9.31510 10.31659 5.82320 0.413563 -0.106894 -0.708867
6.18294 11.22356 2.60629 0.073911 -0.143106 0.163037
4.36159 11.87523 4.43355 0.136787 0.022916 -0.243747
17.42652 11.92566 5.29449 0.336555 -2.043672 3.694827
19.01798 10.07381 6.64275 0.332008 -1.818287 -0.997734
18.85426 14.42298 4.63903 0.423719 -0.576277 0.357136
20.38386 15.84611 6.37393 -0.611731 -1.002620 0.293887
11.77188 9.13643 6.05732 0.863240 0.522168 -1.458527
10.76615 9.10340 8.85774 -0.457451 0.552500 0.090039
12.88159 10.93844 4.01214 0.917060 -4.700914 1.450231
17.36797 7.53668 6.50376 -0.405320 -0.174521 -0.074012
17.76090 7.69297 9.38496 -0.072893 1.020578 0.368053
17.75819 5.21447 4.56777 0.073743 0.286873 0.074892
6.50259 9.91614 6.09199 -0.182904 0.001245 0.006858
7.11186 11.48477 5.55292 -0.172207 -0.004449 -0.050139
8.08988 10.81867 2.63462 0.010121 0.085887 0.009143
8.25826 7.41531 5.48880 -0.001003 0.016728 -0.061840
9.37465 7.50177 4.09950 -0.079061 0.073795 0.038160
7.61735 7.52609 3.81836 0.074230 -0.033496 0.054582
3.71909 9.18839 2.98260 -0.144672 -0.076113 -0.108288
4.04918 8.72609 4.66900 -0.032261 -0.014971 -0.004182
5.17811 8.25589 3.38528 0.015509 0.037429 -0.019177
5.62124 11.65283 1.94938 -0.126450 0.146165 -0.226504
3.53332 11.58825 4.83215 -0.342022 -0.022526 0.141482
11.17375 11.04718 4.16402 1.788955 3.127449 -0.516588
11.24779 11.79507 6.61060 -0.136185 -0.956391 -0.409145
14.46877 9.23785 5.82311 -0.902660 -0.125215 -0.644389
13.34671 7.97154 3.81794 -0.542261 1.447178 1.501824
10.58514 7.19476 7.22727 -0.199154 -0.270015 -0.061576
12.74536 7.73790 8.13709 0.426486 0.046835 -0.207140
9.83199 9.48949 8.78889 -0.508758 -0.267713 -0.373665
11.20615 9.72470 9.51906 0.852878 0.051468 0.174665
13.58607 11.55987 4.51348 -1.042804 -0.279777 0.245019
11.33821 12.26359 4.54567 -2.892330 -1.665031 -0.227790
19.61112 13.05801 8.05060 -0.397202 -0.066683 0.514539
20.96500 13.09585 7.09272 -1.099889 -1.075815 -1.113378
17.72459 12.42606 4.58174 1.154256 1.832772 -2.371171
17.68953 12.29523 9.01855 -1.224859 -1.021385 -1.589602
17.32645 10.54625 8.66645 -0.002535 0.276364 -0.371219
16.28275 11.71951 7.69360 1.238205 0.104041 1.379355
17.46661 16.51440 6.50898 0.472997 -0.552029 0.024161
17.53935 15.65941 8.04695 0.143643 -0.161161 -0.157940
16.56116 15.03585 6.71477 0.642223 -0.304273 -0.010306
18.95713 15.11534 3.96778 0.092918 0.104520 0.363350
20.39146 16.30486 7.23704 0.021552 -0.069119 -0.268819
19.02235 8.30890 4.74001 0.108376 0.113516 -0.120203
19.93690 7.91128 7.00799 0.117634 -0.256008 -0.078668
15.48042 5.81113 5.64694 0.365222 0.325287 0.067228
16.47590 7.33063 3.97341 -0.000295 0.176605 -0.088062
15.57333 8.37246 8.41923 0.234116 -0.295421 -0.317549
16.08583 5.97099 8.25266 0.161567 0.080128 -0.092033
17.84843 8.68900 9.65141 -0.027145 -0.723924 -0.034524
18.58812 7.18228 9.64112 0.368987 -0.309824 -0.015986
18.49854 5.43236 3.89586 -0.165026 -0.004634 0.153790
18.03951 4.42607 5.15106 -0.088693 0.104421 -0.007864
-----------------------------------------------------------------------------------
total drift: -0.010058 0.017459 -0.020874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -374.4746806775 eV
energy without entropy= -374.5250136206 energy(sigma->0) = -374.49145833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.516 0.014 2.203
2 0.670 1.499 0.017 2.186
3 0.672 1.509 0.017 2.198
4 0.668 1.434 0.013 2.115
5 0.661 1.421 0.014 2.097
6 0.668 1.454 0.016 2.138
7 0.674 0.966 0.326 1.966
8 0.675 0.977 0.327 1.979
9 0.658 0.924 0.293 1.875
10 0.671 0.841 0.159 1.672
11 0.681 1.001 0.249 1.931
12 0.658 0.912 0.315 1.884
13 0.665 0.874 0.264 1.803
14 0.672 0.946 0.260 1.877
15 0.677 0.953 0.216 1.846
16 0.678 0.969 0.232 1.878
17 1.243 2.947 0.010 4.201
18 1.254 2.944 0.007 4.206
19 1.242 2.955 0.010 4.207
20 1.246 2.946 0.011 4.203
21 1.247 2.949 0.011 4.206
22 1.241 2.978 0.005 4.223
23 1.236 2.954 0.009 4.198
24 1.250 2.910 0.010 4.170
25 0.982 2.183 0.007 3.173
26 0.969 2.238 0.015 3.221
27 1.037 1.952 0.009 2.998
28 0.974 2.160 0.006 3.140
29 0.961 2.241 0.014 3.216
30 0.964 2.219 0.014 3.198
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.115 0.001 0.000 0.117
43 0.144 0.001 0.000 0.144
44 0.141 0.001 0.000 0.142
45 0.131 0.000 0.000 0.131
46 0.155 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
48 0.163 0.004 0.000 0.167
49 0.163 0.004 0.000 0.168
50 0.150 0.003 0.000 0.154
51 0.105 0.000 0.000 0.105
52 0.162 0.002 0.000 0.164
53 0.147 0.002 0.000 0.149
54 0.169 0.008 0.001 0.177
55 0.148 0.002 0.000 0.149
56 0.161 0.002 0.000 0.163
57 0.149 0.002 0.000 0.151
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.158 0.002 0.000 0.160
61 0.153 0.006 0.000 0.159
62 0.154 0.006 0.000 0.160
63 0.153 0.001 0.000 0.153
64 0.154 0.001 0.000 0.154
65 0.148 0.001 0.000 0.149
66 0.152 0.001 0.000 0.153
67 0.149 0.001 0.000 0.149
68 0.150 0.001 0.000 0.151
69 0.156 0.004 0.000 0.160
70 0.164 0.004 0.000 0.168
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.00 54.88 2.88 90.75
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): 714.822
User time (sec): 645.232
System time (sec): 69.590
Elapsed time (sec): 715.996
Maximum memory used (kb): 1292472.
Average memory used (kb): N/A
Minor page faults: 382980
Major page faults: 0
Voluntary context switches: 12070