iterations/neb0_image08_iter59_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 10:23:22
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 0.345- 31 1.10 32 1.11 8 1.83 7 1.86
2 0.280 0.394 0.298- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.149 0.454 0.247- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.657 0.644 0.468- 52 1.10 53 1.16 12 1.91 13 1.93
5 0.570 0.578 0.533- 56 1.10 57 1.12 55 1.18 12 1.91
6 0.585 0.775 0.465- 59 1.11 60 1.11 58 1.12 13 1.96
7 0.279 0.487 0.304- 18 1.65 17 1.66 1 1.86 2 1.87
8 0.180 0.534 0.265- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.364 0.532 0.377- 42 1.50 43 1.54 18 1.61 25 1.74
10 0.442 0.465 0.335- 44 1.54 45 1.63 25 1.74 27 1.84
11 0.384 0.416 0.501- 46 1.49 47 1.49 25 1.73 26 1.74
12 0.612 0.579 0.438- 22 1.63 21 1.65 5 1.91 4 1.91
13 0.639 0.730 0.421- 23 1.68 24 1.72 4 1.93 6 1.96
14 0.628 0.424 0.415- 63 1.49 64 1.49 22 1.65 28 1.76
15 0.558 0.324 0.345- 66 1.47 65 1.50 30 1.73 28 1.80
16 0.555 0.367 0.542- 68 1.49 67 1.52 29 1.71 28 1.77
17 0.293 0.517 0.204- 33 0.98 7 1.66
18 0.312 0.515 0.383- 9 1.61 7 1.65
19 0.205 0.561 0.172- 40 0.97 8 1.68
20 0.145 0.594 0.295- 41 0.96 8 1.67
21 0.583 0.594 0.347- 54 0.96 12 1.65
22 0.631 0.503 0.445- 12 1.63 14 1.65
23 0.630 0.720 0.311- 61 0.98 13 1.68
24 0.681 0.788 0.428- 62 0.99 13 1.72
25 0.395 0.461 0.405- 11 1.73 9 1.74 10 1.74
26 0.358 0.456 0.589- 49 1.02 48 1.02 11 1.74
27 0.437 0.551 0.293- 50 1.00 10 1.84
28 0.579 0.376 0.434- 14 1.76 16 1.77 15 1.80
29 0.591 0.386 0.627- 70 1.02 69 1.02 16 1.71
30 0.593 0.261 0.306- 71 1.02 72 1.02 15 1.73
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.575 0.369- 1 1.11
33 0.269 0.541 0.174- 17 0.98
34 0.274 0.371 0.364- 2 1.10
35 0.311 0.375 0.272- 2 1.10
36 0.253 0.377 0.253- 2 1.10
37 0.123 0.460 0.197- 3 1.10
38 0.134 0.437 0.310- 3 1.10
39 0.171 0.413 0.224- 3 1.10
40 0.186 0.583 0.128- 19 0.97
41 0.117 0.579 0.320- 20 0.96
42 0.375 0.554 0.284- 9 1.50
43 0.374 0.591 0.440- 9 1.54
44 0.483 0.458 0.394- 10 1.54
45 0.447 0.407 0.259- 10 1.63
46 0.353 0.362 0.477- 11 1.49
47 0.425 0.387 0.542- 11 1.49
48 0.326 0.474 0.582- 26 1.02
49 0.373 0.487 0.634- 26 1.02
50 0.464 0.576 0.314- 27 1.00
51 0.405 0.597 0.316-
52 0.650 0.651 0.539- 4 1.10
53 0.695 0.649 0.471- 4 1.16
54 0.594 0.622 0.301- 21 0.96
55 0.582 0.609 0.595- 5 1.18
56 0.562 0.527 0.554- 5 1.10
57 0.538 0.597 0.503- 5 1.12
58 0.583 0.826 0.435- 6 1.12
59 0.586 0.783 0.538- 6 1.11
60 0.553 0.752 0.449- 6 1.11
61 0.633 0.755 0.267- 23 0.98
62 0.680 0.814 0.485- 24 0.99
63 0.635 0.416 0.318- 14 1.49
64 0.665 0.396 0.469- 14 1.49
65 0.517 0.291 0.378- 15 1.50
66 0.550 0.366 0.266- 15 1.47
67 0.519 0.418 0.558- 16 1.52
68 0.537 0.299 0.551- 16 1.49
69 0.595 0.435 0.644- 29 1.02
70 0.619 0.359 0.643- 29 1.02
71 0.617 0.272 0.261- 30 1.02
72 0.602 0.221 0.345- 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)
0.225880260 0.524703710 0.345035060
0.279517690 0.393704540 0.298411330
0.149496260 0.453537150 0.247010940
0.656581900 0.643928540 0.467709940
0.569871800 0.577977210 0.532914630
0.585294860 0.775253300 0.464764510
0.278804060 0.487194180 0.303574150
0.180221930 0.533584370 0.265105700
0.364430090 0.532038590 0.377034280
0.441515300 0.464762540 0.335195150
0.384235680 0.416188500 0.500697640
0.612253480 0.579330870 0.438346900
0.638739760 0.729834510 0.420794810
0.627555630 0.423887980 0.415294570
0.558386080 0.324318280 0.345012150
0.555310550 0.367417160 0.541595500
0.293084530 0.516967960 0.204345540
0.312203350 0.514501350 0.383004230
0.205225640 0.561376230 0.172159870
0.144816030 0.593944130 0.294730540
0.582808800 0.593527940 0.347465110
0.631476380 0.503424390 0.444521590
0.629657400 0.719528960 0.311028940
0.680816350 0.787831840 0.428286280
0.395253140 0.461478850 0.404834240
0.358018280 0.456080380 0.589067830
0.436857120 0.550750420 0.292854880
0.579242370 0.375725780 0.434388070
0.591254930 0.385673700 0.626805630
0.592667700 0.260852580 0.306316330
0.215923120 0.496195110 0.404622250
0.236205130 0.574598070 0.369022920
0.268734580 0.540763870 0.174390130
0.274151160 0.370565730 0.364113850
0.311313930 0.374792990 0.271657800
0.252861040 0.376767760 0.253098570
0.122985060 0.460013310 0.197275100
0.133987680 0.436854290 0.309660630
0.171473810 0.413018070 0.224109120
0.186426100 0.582640810 0.128319180
0.116906890 0.579379530 0.320139550
0.375388170 0.554008720 0.283691740
0.373597670 0.591465820 0.439734600
0.483310420 0.458472110 0.394201850
0.447153770 0.407222970 0.259282720
0.352534980 0.361801800 0.477393460
0.424718740 0.386624930 0.542462300
0.326407920 0.474454390 0.582385900
0.373040470 0.487007490 0.633843460
0.463803320 0.575757700 0.314488460
0.405081020 0.596780140 0.316176810
0.649580470 0.650742460 0.538998400
0.695197590 0.648795770 0.471000730
0.593680610 0.622347790 0.301140140
0.582336780 0.609435090 0.595027000
0.561718040 0.527062130 0.554356430
0.538176210 0.596861370 0.502889490
0.582892280 0.826416110 0.435427350
0.585518340 0.783295870 0.537809390
0.552501640 0.752295710 0.449159680
0.633104130 0.755464540 0.267168590
0.680280010 0.813735430 0.484895390
0.634977520 0.415742050 0.317807910
0.665129440 0.396369200 0.469334930
0.516773650 0.290719690 0.377974090
0.549975620 0.366213200 0.266413400
0.518557210 0.418129050 0.557509110
0.536658490 0.298555810 0.551386840
0.595336220 0.434788870 0.643949280
0.619049470 0.359054990 0.642814970
0.617027390 0.271672570 0.261083900
0.601724460 0.221093710 0.345284250
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)
0.22588026 0.52470371 0.34503506
0.27951769 0.39370454 0.29841133
0.14949626 0.45353715 0.24701094
0.65658190 0.64392854 0.46770994
0.56987180 0.57797721 0.53291463
0.58529486 0.77525330 0.46476451
0.27880406 0.48719418 0.30357415
0.18022193 0.53358437 0.26510570
0.36443009 0.53203859 0.37703428
0.44151530 0.46476254 0.33519515
0.38423568 0.41618850 0.50069764
0.61225348 0.57933087 0.43834690
0.63873976 0.72983451 0.42079481
0.62755563 0.42388798 0.41529457
0.55838608 0.32431828 0.34501215
0.55531055 0.36741716 0.54159550
0.29308453 0.51696796 0.20434554
0.31220335 0.51450135 0.38300423
0.20522564 0.56137623 0.17215987
0.14481603 0.59394413 0.29473054
0.58280880 0.59352794 0.34746511
0.63147638 0.50342439 0.44452159
0.62965740 0.71952896 0.31102894
0.68081635 0.78783184 0.42828628
0.39525314 0.46147885 0.40483424
0.35801828 0.45608038 0.58906783
0.43685712 0.55075042 0.29285488
0.57924237 0.37572578 0.43438807
0.59125493 0.38567370 0.62680563
0.59266770 0.26085258 0.30631633
0.21592312 0.49619511 0.40462225
0.23620513 0.57459807 0.36902292
0.26873458 0.54076387 0.17439013
0.27415116 0.37056573 0.36411385
0.31131393 0.37479299 0.27165780
0.25286104 0.37676776 0.25309857
0.12298506 0.46001331 0.19727510
0.13398768 0.43685429 0.30966063
0.17147381 0.41301807 0.22410912
0.18642610 0.58264081 0.12831918
0.11690689 0.57937953 0.32013955
0.37538817 0.55400872 0.28369174
0.37359767 0.59146582 0.43973460
0.48331042 0.45847211 0.39420185
0.44715377 0.40722297 0.25928272
0.35253498 0.36180180 0.47739346
0.42471874 0.38662493 0.54246230
0.32640792 0.47445439 0.58238590
0.37304047 0.48700749 0.63384346
0.46380332 0.57575770 0.31448846
0.40508102 0.59678014 0.31617681
0.64958047 0.65074246 0.53899840
0.69519759 0.64879577 0.47100073
0.59368061 0.62234779 0.30114014
0.58233678 0.60943509 0.59502700
0.56171804 0.52706213 0.55435643
0.53817621 0.59686137 0.50288949
0.58289228 0.82641611 0.43542735
0.58551834 0.78329587 0.53780939
0.55250164 0.75229571 0.44915968
0.63310413 0.75546454 0.26716859
0.68028001 0.81373543 0.48489539
0.63497752 0.41574205 0.31780791
0.66512944 0.39636920 0.46933493
0.51677365 0.29071969 0.37797409
0.54997562 0.36621320 0.26641340
0.51855721 0.41812905 0.55750911
0.53665849 0.29855581 0.55138684
0.59533622 0.43478887 0.64394928
0.61904947 0.35905499 0.64281497
0.61702739 0.27167257 0.26108390
0.60172446 0.22109371 0.34528425
position of ions in cartesian coordinates (Angst):
6.77640780 10.49407420 5.17552590
8.38553070 7.87409080 4.47616995
4.48488780 9.07074300 3.70516410
19.69745700 12.87857080 7.01564910
17.09615400 11.55954420 7.99371945
17.55884580 15.50506600 6.97146765
8.36412180 9.74388360 4.55361225
5.40665790 10.67168740 3.97658550
10.93290270 10.64077180 5.65551420
13.24545900 9.29525080 5.02792725
11.52707040 8.32377000 7.51046460
18.36760440 11.58661740 6.57520350
19.16219280 14.59669020 6.31192215
18.82666890 8.47775960 6.22941855
16.75158240 6.48636560 5.17518225
16.65931650 7.34834320 8.12393250
8.79253590 10.33935920 3.06518310
9.36610050 10.29002700 5.74506345
6.15676920 11.22752460 2.58239805
4.34448090 11.87888260 4.42095810
17.48426400 11.87055880 5.21197665
18.94429140 10.06848780 6.66782385
18.88972200 14.39057920 4.66543410
20.42449050 15.75663680 6.42429420
11.85759420 9.22957700 6.07251360
10.74054840 9.12160760 8.83601745
13.10571360 11.01500840 4.39282320
17.37727110 7.51451560 6.51582105
17.73764790 7.71347400 9.40208445
17.78003100 5.21705160 4.59474495
6.47769360 9.92390220 6.06933375
7.08615390 11.49196140 5.53534380
8.06203740 10.81527740 2.61585195
8.22453480 7.41131460 5.46170775
9.33941790 7.49585980 4.07486700
7.58583120 7.53535520 3.79647855
3.68955180 9.20026620 2.95912650
4.01963040 8.73708580 4.64490945
5.14421430 8.26036140 3.36163680
5.59278300 11.65281620 1.92478770
3.50720670 11.58759060 4.80209325
11.26164510 11.08017440 4.25537610
11.20793010 11.82931640 6.59601900
14.49931260 9.16944220 5.91302775
13.41461310 8.14445940 3.88924080
10.57604940 7.23603600 7.16090190
12.74156220 7.73249860 8.13693450
9.79223760 9.48908780 8.73578850
11.19121410 9.74014980 9.50765190
13.91409960 11.51515400 4.71732690
12.15243060 11.93560280 4.74265215
19.48741410 13.01484920 8.08497600
20.85592770 12.97591540 7.06501095
17.81041830 12.44695580 4.51710210
17.47010340 12.18870180 8.92540500
16.85154120 10.54124260 8.31534645
16.14528630 11.93722740 7.54334235
17.48676840 16.52832220 6.53141025
17.56555020 15.66591740 8.06714085
16.57504920 15.04591420 6.73739520
18.99312390 15.10929080 4.00752885
20.40840030 16.27470860 7.27343085
19.04932560 8.31484100 4.76711865
19.95388320 7.92738400 7.04002395
15.50320950 5.81439380 5.66961135
16.49926860 7.32426400 3.99620100
15.55671630 8.36258100 8.36263665
16.09975470 5.97111620 8.27080260
17.86008660 8.69577740 9.65923920
18.57148410 7.18109980 9.64222455
18.51082170 5.43345140 3.91625850
18.05173380 4.42187420 5.17926375
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1437848E+04 (-0.4413062E+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 = 15121.24934426
-Hartree energ DENC = -20657.36008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28258824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04275938
eigenvalues EBANDS = -1095.13133765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.84770349 eV
energy without entropy = 1437.89046287 energy(sigma->0) = 1437.86195661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1207928E+04 (-0.1132870E+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 = 15121.24934426
-Hartree energ DENC = -20657.36008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28258824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01960491
eigenvalues EBANDS = -2303.12208545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.91931998 eV
energy without entropy = 229.89971507 energy(sigma->0) = 229.91278501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5857581E+03 (-0.5818680E+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 = 15121.24934426
-Hartree energ DENC = -20657.36008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28258824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01334566
eigenvalues EBANDS = -2888.87393253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.83878635 eV
energy without entropy = -355.85213201 energy(sigma->0) = -355.84323490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7086280E+02 (-0.7054029E+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 = 15121.24934426
-Hartree energ DENC = -20657.36008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28258824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01294960
eigenvalues EBANDS = -2959.73633310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70158297 eV
energy without entropy = -426.71453258 energy(sigma->0) = -426.70589951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1684605E+01 (-0.1681406E+01)
number of electron 183.9999993 magnetization
augmentation part 8.2192240 magnetization
Broyden mixing:
rms(total) = 0.42043E+01 rms(broyden)= 0.42018E+01
rms(prec ) = 0.43640E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -20657.36008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28258824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01285931
eigenvalues EBANDS = -2961.42084793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.38618810 eV
energy without entropy = -428.39904741 energy(sigma->0) = -428.39047453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4478737E+02 (-0.1482200E+02)
number of electron 183.9999998 magnetization
augmentation part 6.2893636 magnetization
Broyden mixing:
rms(total) = 0.20576E+01 rms(broyden)= 0.20568E+01
rms(prec ) = 0.20943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21080.40553279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.18913110
PAW double counting = 9989.67311867 -9844.01880519
entropy T*S EENTRO = 0.01776519
eigenvalues EBANDS = -2513.54554489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59881806 eV
energy without entropy = -383.61658325 energy(sigma->0) = -383.60473979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3219735E+01 (-0.1183187E+01)
number of electron 183.9999999 magnetization
augmentation part 6.0267770 magnetization
Broyden mixing:
rms(total) = 0.10330E+01 rms(broyden)= 0.10328E+01
rms(prec ) = 0.10590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21211.85339211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.69958866
PAW double counting = 14629.31241003 -14484.23446621
entropy T*S EENTRO = 0.05041992
eigenvalues EBANDS = -2385.84469331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.37908317 eV
energy without entropy = -380.42950308 energy(sigma->0) = -380.39588981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1391620E+01 (-0.3311254E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1075041 magnetization
Broyden mixing:
rms(total) = 0.43200E+00 rms(broyden)= 0.43189E+00
rms(prec ) = 0.45070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.1886 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21287.17408230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.65862655
PAW double counting = 16796.02208928 -16651.14091933
entropy T*S EENTRO = 0.02958661
eigenvalues EBANDS = -2312.87381432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98746365 eV
energy without entropy = -379.01705027 energy(sigma->0) = -378.99732586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5436332E+00 (-0.7890435E-01)
number of electron 183.9999999 magnetization
augmentation part 6.0893751 magnetization
Broyden mixing:
rms(total) = 0.11504E+00 rms(broyden)= 0.11487E+00
rms(prec ) = 0.13412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.2875 1.0199 1.0199 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21364.46648463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.46756206
PAW double counting = 18299.19941318 -18154.57319248
entropy T*S EENTRO = 0.03896837
eigenvalues EBANDS = -2238.60114686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.44383050 eV
energy without entropy = -378.48279886 energy(sigma->0) = -378.45681995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7244277E-01 (-0.2173234E-01)
number of electron 184.0000000 magnetization
augmentation part 6.0680480 magnetization
Broyden mixing:
rms(total) = 0.86549E-01 rms(broyden)= 0.86254E-01
rms(prec ) = 0.10209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.2628 1.3464 1.0018 1.0018 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21388.84780080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.24218266
PAW double counting = 18455.07220313 -18310.43311781
entropy T*S EENTRO = 0.03905932
eigenvalues EBANDS = -2214.93496408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.37138772 eV
energy without entropy = -378.41044705 energy(sigma->0) = -378.38440750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2902254E-01 (-0.7088451E-02)
number of electron 183.9999999 magnetization
augmentation part 6.0709233 magnetization
Broyden mixing:
rms(total) = 0.59325E-01 rms(broyden)= 0.59200E-01
rms(prec ) = 0.75209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
2.0450 2.0450 1.0923 1.0923 0.8323 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21400.34792053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.44061209
PAW double counting = 18448.07383283 -18303.38819571
entropy T*S EENTRO = 0.04878548
eigenvalues EBANDS = -2203.66052918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.34236518 eV
energy without entropy = -378.39115066 energy(sigma->0) = -378.35862700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1944401E-01 (-0.1345065E-02)
number of electron 183.9999999 magnetization
augmentation part 6.0676629 magnetization
Broyden mixing:
rms(total) = 0.89007E-01 rms(broyden)= 0.88797E-01
rms(prec ) = 0.10245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.0579 2.0579 1.1908 1.1908 1.0079 0.4946 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21417.83212501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.73170151
PAW double counting = 18418.86757673 -18274.12198764
entropy T*S EENTRO = 0.05229264
eigenvalues EBANDS = -2186.51142925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.32292117 eV
energy without entropy = -378.37521381 energy(sigma->0) = -378.34035205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1128763E-01 (-0.1607024E-01)
number of electron 183.9999999 magnetization
augmentation part 6.0705998 magnetization
Broyden mixing:
rms(total) = 0.49705E-01 rms(broyden)= 0.49253E-01
rms(prec ) = 0.60995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.4929 2.4929 1.0471 1.0471 1.0167 1.0167 0.4120 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21426.84403568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.88100727
PAW double counting = 18421.26571981 -18276.50275019
entropy T*S EENTRO = 0.05467594
eigenvalues EBANDS = -2177.65730055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31163354 eV
energy without entropy = -378.36630948 energy(sigma->0) = -378.32985886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4960358E-02 (-0.2378987E-02)
number of electron 183.9999999 magnetization
augmentation part 6.0669361 magnetization
Broyden mixing:
rms(total) = 0.52276E-01 rms(broyden)= 0.52026E-01
rms(prec ) = 0.61176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.6187 2.6187 0.9984 0.9984 1.1000 1.1000 0.8629 0.4664 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21440.37467719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09319548
PAW double counting = 18406.46889959 -18261.68125749
entropy T*S EENTRO = 0.05398411
eigenvalues EBANDS = -2164.35786753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.30667318 eV
energy without entropy = -378.36065730 energy(sigma->0) = -378.32466789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6690094E-03 (-0.1590433E-02)
number of electron 183.9999999 magnetization
augmentation part 6.0657703 magnetization
Broyden mixing:
rms(total) = 0.16849E-01 rms(broyden)= 0.16764E-01
rms(prec ) = 0.24618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
3.1356 2.5895 1.3416 1.3416 1.0441 1.0441 0.8728 0.8728 0.4608 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21448.79730845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18390613
PAW double counting = 18392.70648830 -18247.90813349
entropy T*S EENTRO = 0.05271901
eigenvalues EBANDS = -2156.03606355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.30734219 eV
energy without entropy = -378.36006120 energy(sigma->0) = -378.32491520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1081884E-01 (-0.8964123E-03)
number of electron 183.9999999 magnetization
augmentation part 6.0639118 magnetization
Broyden mixing:
rms(total) = 0.15669E-01 rms(broyden)= 0.15590E-01
rms(prec ) = 0.19498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.3706 2.5189 1.4822 1.4822 1.0563 1.0563 0.9919 0.9919 0.4758 0.4758
0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21461.86984455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31093901
PAW double counting = 18376.71876684 -18231.90994712
entropy T*S EENTRO = 0.05097423
eigenvalues EBANDS = -2143.11009930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31816104 eV
energy without entropy = -378.36913527 energy(sigma->0) = -378.33515245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5742322E-02 (-0.3679481E-03)
number of electron 183.9999999 magnetization
augmentation part 6.0644235 magnetization
Broyden mixing:
rms(total) = 0.91908E-02 rms(broyden)= 0.91762E-02
rms(prec ) = 0.12550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
3.6822 2.5054 1.7495 1.1472 1.1472 1.1619 1.1619 0.9051 0.7401 0.2760
0.4607 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21465.98356532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34058793
PAW double counting = 18374.10235846 -18229.29197540
entropy T*S EENTRO = 0.05111687
eigenvalues EBANDS = -2139.03347576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.32390336 eV
energy without entropy = -378.37502023 energy(sigma->0) = -378.34094232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7078104E-02 (-0.9796109E-04)
number of electron 183.9999999 magnetization
augmentation part 6.0644508 magnetization
Broyden mixing:
rms(total) = 0.74090E-02 rms(broyden)= 0.74029E-02
rms(prec ) = 0.98178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
4.7867 2.5012 1.9758 1.4664 1.4664 1.0789 1.0789 1.1348 0.8195 0.8195
0.2761 0.4593 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21470.29046981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36434871
PAW double counting = 18371.65459058 -18226.84256092
entropy T*S EENTRO = 0.05102359
eigenvalues EBANDS = -2134.75896346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33098146 eV
energy without entropy = -378.38200505 energy(sigma->0) = -378.34798933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9015428E-02 (-0.1186262E-03)
number of electron 183.9999999 magnetization
augmentation part 6.0638854 magnetization
Broyden mixing:
rms(total) = 0.66621E-02 rms(broyden)= 0.66572E-02
rms(prec ) = 0.78641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
5.7819 2.5433 2.2597 1.8956 1.1826 1.1826 1.1290 1.1290 0.9573 0.8268
0.8268 0.2761 0.4595 0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21475.66228876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39126837
PAW double counting = 18370.40234769 -18225.58726506
entropy T*S EENTRO = 0.05071384
eigenvalues EBANDS = -2129.42582282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33999689 eV
energy without entropy = -378.39071073 energy(sigma->0) = -378.35690150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6398049E-02 (-0.7586533E-04)
number of electron 183.9999999 magnetization
augmentation part 6.0639507 magnetization
Broyden mixing:
rms(total) = 0.31285E-02 rms(broyden)= 0.31036E-02
rms(prec ) = 0.38602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
6.1716 2.7274 2.4176 1.6094 1.3707 1.3707 1.0370 1.0370 1.0208 1.0208
0.7876 0.7432 0.2761 0.4608 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21477.84011432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39228871
PAW double counting = 18370.71103756 -18225.89544000
entropy T*S EENTRO = 0.05048199
eigenvalues EBANDS = -2127.25569874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.34639494 eV
energy without entropy = -378.39687692 energy(sigma->0) = -378.36322227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3358605E-02 (-0.2392128E-04)
number of electron 183.9999999 magnetization
augmentation part 6.0639752 magnetization
Broyden mixing:
rms(total) = 0.26999E-02 rms(broyden)= 0.26986E-02
rms(prec ) = 0.32063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
6.4406 2.9045 2.4609 1.5310 1.5310 1.2012 1.0695 1.0695 1.0290 1.0290
0.8119 0.7988 0.7988 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21478.37549404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38801607
PAW double counting = 18372.12711650 -18227.31215233
entropy T*S EENTRO = 0.05043524
eigenvalues EBANDS = -2126.71872484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.34975354 eV
energy without entropy = -378.40018879 energy(sigma->0) = -378.36656529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2040556E-02 (-0.6634927E-05)
number of electron 183.9999999 magnetization
augmentation part 6.0638482 magnetization
Broyden mixing:
rms(total) = 0.17864E-02 rms(broyden)= 0.17848E-02
rms(prec ) = 0.22336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
7.0730 3.2338 2.2064 2.2064 1.2605 1.2605 1.3029 1.3029 1.0403 1.0403
0.8904 0.8904 0.8039 0.8039 0.2761 0.4598 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21478.81615908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38685751
PAW double counting = 18374.20433073 -18229.38947665
entropy T*S EENTRO = 0.05035813
eigenvalues EBANDS = -2126.27875460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35179410 eV
energy without entropy = -378.40215223 energy(sigma->0) = -378.36858014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2693864E-02 (-0.1487504E-04)
number of electron 183.9999999 magnetization
augmentation part 6.0639381 magnetization
Broyden mixing:
rms(total) = 0.11618E-02 rms(broyden)= 0.11572E-02
rms(prec ) = 0.14227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
7.4621 3.6401 2.2436 2.0352 2.0352 1.2390 1.2390 1.0274 1.0274 0.9956
0.9956 0.9277 0.9277 0.7771 0.7771 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.14333807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38022405
PAW double counting = 18375.46867205 -18230.65313972
entropy T*S EENTRO = 0.05037403
eigenvalues EBANDS = -2125.94833015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35448796 eV
energy without entropy = -378.40486199 energy(sigma->0) = -378.37127931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1190818E-02 (-0.4524078E-05)
number of electron 183.9999999 magnetization
augmentation part 6.0639311 magnetization
Broyden mixing:
rms(total) = 0.82994E-03 rms(broyden)= 0.82973E-03
rms(prec ) = 0.99661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
7.7738 4.0574 2.3622 2.3622 1.6959 1.4052 1.1787 1.1787 1.1349 1.1349
0.9048 0.9048 0.9546 0.9546 0.7984 0.7984 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.31655968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37889801
PAW double counting = 18376.29121250 -18231.47584999
entropy T*S EENTRO = 0.05034563
eigenvalues EBANDS = -2125.77477511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35567878 eV
energy without entropy = -378.40602441 energy(sigma->0) = -378.37246066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7078941E-03 (-0.2568245E-05)
number of electron 183.9999999 magnetization
augmentation part 6.0638632 magnetization
Broyden mixing:
rms(total) = 0.51772E-03 rms(broyden)= 0.51730E-03
rms(prec ) = 0.64552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
8.0392 4.4466 2.5332 2.5332 1.8802 1.8802 1.1883 1.1883 1.1180 1.1180
0.9266 0.9266 1.0239 0.8096 0.8096 0.8345 0.8345 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.38033276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37721444
PAW double counting = 18375.93525840 -18231.12011070
entropy T*S EENTRO = 0.05033242
eigenvalues EBANDS = -2125.70979833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35638668 eV
energy without entropy = -378.40671910 energy(sigma->0) = -378.37316415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4105424E-03 (-0.1267780E-05)
number of electron 183.9999999 magnetization
augmentation part 6.0637966 magnetization
Broyden mixing:
rms(total) = 0.51461E-03 rms(broyden)= 0.51356E-03
rms(prec ) = 0.57938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
8.2435 4.9983 2.6247 2.6247 1.9989 1.9989 1.0853 1.0853 1.0793 1.0793
1.1175 1.1175 0.9055 0.9055 0.9445 0.9445 0.7816 0.7816 0.2761 0.4597
0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.44577647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37749287
PAW double counting = 18375.73244459 -18230.91727851
entropy T*S EENTRO = 0.05031525
eigenvalues EBANDS = -2125.64504480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35679722 eV
energy without entropy = -378.40711247 energy(sigma->0) = -378.37356897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1929774E-03 (-0.9687747E-06)
number of electron 183.9999999 magnetization
augmentation part 6.0638008 magnetization
Broyden mixing:
rms(total) = 0.28824E-03 rms(broyden)= 0.28737E-03
rms(prec ) = 0.35025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
8.4343 5.2773 2.6618 2.6618 1.7556 1.7556 1.5257 1.5257 1.1872 1.1872
1.0077 1.0077 0.8781 0.8781 0.9854 0.9854 0.9203 0.7716 0.7716 0.2761
0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.45589904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37701683
PAW double counting = 18375.73676355 -18230.92154827
entropy T*S EENTRO = 0.05034254
eigenvalues EBANDS = -2125.63471566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35699020 eV
energy without entropy = -378.40733274 energy(sigma->0) = -378.37377104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8906575E-04 (-0.5785990E-06)
number of electron 183.9999999 magnetization
augmentation part 6.0638493 magnetization
Broyden mixing:
rms(total) = 0.28661E-03 rms(broyden)= 0.28617E-03
rms(prec ) = 0.31707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
8.5840 5.5367 2.8950 2.4854 1.9453 1.9453 1.6448 1.1259 1.1259 1.2417
1.2417 1.0755 1.0755 0.8763 0.8763 0.9308 0.9308 0.7933 0.7933 0.2761
0.4597 0.4597 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.46375904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37686094
PAW double counting = 18375.67031839 -18230.85504132
entropy T*S EENTRO = 0.05033325
eigenvalues EBANDS = -2125.62684133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35707926 eV
energy without entropy = -378.40741251 energy(sigma->0) = -378.37385701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4339101E-04 (-0.1724798E-06)
number of electron 183.9999999 magnetization
augmentation part 6.0638445 magnetization
Broyden mixing:
rms(total) = 0.23337E-03 rms(broyden)= 0.23307E-03
rms(prec ) = 0.25710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
8.6270 5.7175 2.9680 2.4814 1.9801 1.9801 1.9981 1.1601 1.1601 1.1608
1.1608 1.1057 1.1057 1.1317 0.9149 0.9149 0.8879 0.8879 0.8519 0.7727
0.7727 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.47491215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37705531
PAW double counting = 18375.62292350 -18230.80767249
entropy T*S EENTRO = 0.05032528
eigenvalues EBANDS = -2125.61589196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35712265 eV
energy without entropy = -378.40744793 energy(sigma->0) = -378.37389774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3606111E-04 (-0.1490607E-06)
number of electron 183.9999999 magnetization
augmentation part 6.0638230 magnetization
Broyden mixing:
rms(total) = 0.78075E-04 rms(broyden)= 0.77801E-04
rms(prec ) = 0.97769E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
8.6762 6.1897 3.4874 2.3223 2.3223 1.9549 1.9549 1.1823 1.1823 1.2176
1.2176 1.2184 1.0024 1.0024 0.9171 0.9171 1.0188 1.0188 0.9340 0.8434
0.7834 0.7834 0.2761 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.48078187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37711915
PAW double counting = 18375.59011637 -18230.77490452
entropy T*S EENTRO = 0.05032829
eigenvalues EBANDS = -2125.61008599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35715871 eV
energy without entropy = -378.40748700 energy(sigma->0) = -378.37393481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2199774E-04 (-0.7975922E-07)
number of electron 183.9999999 magnetization
augmentation part 6.0638230 magnetization
Broyden mixing:
rms(total) = 0.53500E-04 rms(broyden)= 0.53417E-04
rms(prec ) = 0.65573E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
8.7705 6.4866 4.0404 2.4998 2.4998 2.0936 1.2001 1.2001 1.5001 1.5001
1.3295 1.2107 1.2107 0.2761 1.0361 1.0361 0.9223 0.9223 0.4597 0.4597
0.9327 0.9327 0.9797 0.8475 0.7732 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.48307811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37704192
PAW double counting = 18375.56045136 -18230.74521798
entropy T*S EENTRO = 0.05032856
eigenvalues EBANDS = -2125.60775632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35718071 eV
energy without entropy = -378.40750927 energy(sigma->0) = -378.37395690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1311645E-04 (-0.4690520E-07)
number of electron 183.9999999 magnetization
augmentation part 6.0638233 magnetization
Broyden mixing:
rms(total) = 0.58193E-04 rms(broyden)= 0.58124E-04
rms(prec ) = 0.67307E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
8.8000 6.8739 4.3119 2.5120 2.5120 2.0224 2.0224 1.6750 1.2084 1.2084
1.2243 1.2243 0.2761 1.2269 1.2269 1.0697 1.0697 0.9073 0.9073 0.4597
0.4597 0.9303 0.9303 0.7811 0.7811 0.8818 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.48745857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37705776
PAW double counting = 18375.55182200 -18230.73657382
entropy T*S EENTRO = 0.05032772
eigenvalues EBANDS = -2125.60341876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35719383 eV
energy without entropy = -378.40752154 energy(sigma->0) = -378.37396973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6836875E-05 (-0.2628168E-07)
number of electron 183.9999999 magnetization
augmentation part 6.0638233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15121.24934426
-Hartree energ DENC = -21479.48892981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37704530
PAW double counting = 18375.56239104 -18230.74714506
entropy T*S EENTRO = 0.05032919
eigenvalues EBANDS = -2125.60194117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35720066 eV
energy without entropy = -378.40752985 energy(sigma->0) = -378.37397706
--------------------------------------------------------------------------------------------------------
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 -57.4525 2 -57.5187 3 -57.9602 4 -58.0752 5 -57.5018
6 -57.8677 7 -93.0860 8 -93.4104 9 -93.1436 10 -93.5220
11 -92.9126 12 -93.4298 13 -93.7838 14 -93.1857 15 -92.9383
16 -92.7968 17 -79.4628 18 -79.8108 19 -80.4288 20 -80.1848
21 -80.0209 22 -79.8749 23 -80.2163 24 -80.0705 25 -72.2889
26 -72.2902 27 -72.1839 28 -71.9509 29 -72.1711 30 -72.3282
31 -41.7028 32 -41.5604 33 -43.4987 34 -41.2692 35 -41.2480
36 -41.3459 37 -41.7867 38 -41.8259 39 -41.7572 40 -44.8134
41 -44.6879 42 -40.3138 43 -39.8700 44 -39.7942 45 -39.8064
46 -39.6649 47 -39.9446 48 -42.8783 49 -42.9438 50 -42.7469
51 -42.2858 52 -41.9810 53 -41.5895 54 -44.2751 55 -40.8048
56 -41.2359 57 -41.0039 58 -41.4137 59 -41.4552 60 -41.3739
61 -44.4982 62 -44.2247 63 -39.9861 64 -39.6325 65 -39.9441
66 -40.0094 67 -39.5464 68 -39.8816 69 -42.8578 70 -42.9007
71 -42.9896 72 -42.9794
E-fermi : -5.1609 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0093 2.00000
2 -24.6742 2.00000
3 -24.5069 2.00000
4 -24.4563 2.00000
5 -24.2947 2.00000
6 -24.0796 2.00000
7 -23.8814 2.00000
8 -23.7190 2.00000
9 -20.6342 2.00000
10 -20.4351 2.00000
11 -20.3002 2.00000
12 -20.2206 2.00000
13 -19.3675 2.00000
14 -19.3603 2.00000
15 -17.2746 2.00000
16 -17.1051 2.00000
17 -16.7405 2.00000
18 -16.5124 2.00000
19 -16.3328 2.00000
20 -16.0750 2.00000
21 -13.6704 2.00000
22 -13.6663 2.00000
23 -13.3740 2.00000
24 -13.3196 2.00000
25 -13.0456 2.00000
26 -12.7411 2.00000
27 -12.6669 2.00000
28 -12.5146 2.00000
29 -12.3338 2.00000
30 -12.1019 2.00000
31 -11.9601 2.00000
32 -11.6392 2.00000
33 -11.4444 2.00000
34 -11.4149 2.00000
35 -11.2874 2.00000
36 -11.0818 2.00000
37 -10.6112 2.00000
38 -10.2475 2.00000
39 -10.2219 2.00000
40 -10.1852 2.00000
41 -9.9738 2.00000
42 -9.8588 2.00000
43 -9.8085 2.00000
44 -9.6188 2.00000
45 -9.5816 2.00000
46 -9.4668 2.00000
47 -9.4274 2.00000
48 -9.3369 2.00000
49 -9.2736 2.00000
50 -9.2003 2.00000
51 -9.1750 2.00000
52 -9.1441 2.00000
53 -9.0531 2.00000
54 -8.9692 2.00000
55 -8.9331 2.00000
56 -8.8590 2.00000
57 -8.7357 2.00000
58 -8.6847 2.00000
59 -8.6193 2.00000
60 -8.5221 2.00000
61 -8.4233 2.00000
62 -8.3637 2.00000
63 -8.2950 2.00000
64 -8.2171 2.00000
65 -8.1656 2.00000
66 -7.9752 2.00000
67 -7.9438 2.00000
68 -7.9055 2.00000
69 -7.7974 2.00000
70 -7.6850 2.00000
71 -7.5907 2.00000
72 -7.5536 2.00000
73 -7.3804 2.00000
74 -7.3724 2.00000
75 -7.2705 2.00000
76 -7.2002 2.00000
77 -7.1620 2.00000
78 -7.0836 2.00000
79 -7.0458 2.00000
80 -6.8075 2.00000
81 -6.6306 2.00000
82 -6.6290 2.00000
83 -6.4943 2.00000
84 -6.1267 2.00000
85 -6.0636 2.00000
86 -5.9559 2.00000
87 -5.9239 2.00000
88 -5.6370 2.00388
89 -5.3852 2.06717
90 -5.3376 2.01704
91 -5.3234 1.98642
92 -5.3025 1.92549
93 -1.5472 -0.00000
94 -0.8308 -0.00000
95 -0.7523 -0.00000
96 -0.4723 -0.00000
97 -0.3128 -0.00000
98 -0.1924 -0.00000
99 -0.1505 -0.00000
100 -0.0240 -0.00000
101 0.0358 -0.00000
102 0.1082 -0.00000
103 0.1591 -0.00000
104 0.2520 0.00000
105 0.2694 0.00000
106 0.3366 0.00000
107 0.3825 0.00000
108 0.4148 0.00000
109 0.4396 0.00000
110 0.5030 0.00000
111 0.5476 0.00000
112 0.6238 0.00000
113 0.6421 0.00000
114 0.6920 0.00000
115 0.6957 0.00000
116 0.7320 0.00000
117 0.7626 0.00000
118 0.7890 0.00000
119 0.8015 0.00000
120 0.8485 0.00000
121 0.8662 0.00000
122 0.8804 0.00000
123 0.9214 0.00000
124 0.9631 0.00000
125 0.9720 0.00000
126 1.0109 0.00000
127 1.0392 0.00000
128 1.0833 0.00000
129 1.0947 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
10.173 13.528 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.528 17.988 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.308 0.002 -0.003 8.429 -0.003 0.006
0.003 0.004 0.002 -4.307 0.000 -0.003 8.426 -0.001
-0.000 -0.001 -0.003 0.000 -4.302 0.006 -0.001 8.417
-0.003 -0.004 8.429 -0.003 0.006 -18.627 0.005 -0.011
-0.010 -0.013 -0.003 8.426 -0.001 0.005 -18.620 0.002
0.001 0.002 0.006 -0.001 8.417 -0.011 0.002 -18.602
total augmentation occupancy for first ion, spin component: 1
7.454 -3.189 0.081 0.175 -0.000 0.012 0.028 0.001
-3.189 1.392 -0.060 -0.143 0.007 -0.006 -0.016 -0.000
0.081 -0.060 1.593 -0.007 -0.009 0.138 -0.004 0.006
0.175 -0.143 -0.007 1.605 0.022 -0.004 0.135 0.001
-0.000 0.007 -0.009 0.022 1.650 0.006 0.001 0.128
0.012 -0.006 0.138 -0.004 0.006 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.135 0.001 -0.001 0.012 0.000
0.001 -0.000 0.006 0.001 0.128 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 4401.68887 4576.96563 6142.58246 502.48083 -616.05966 1144.25925
Hartree 6382.48043 6728.99715 8368.01280 468.88648 -499.10607 1079.01297
E(xc) -721.19565 -721.91591 -721.74745 0.16679 -0.32244 -0.08316
Local -12764.59984-13301.36660-16483.21105 -970.75989 1086.64286 -2215.35209
n-local -63.10606 -58.89190 -60.97113 -2.11345 -0.29731 1.78531
augment 10.69767 10.59181 9.23076 -0.00760 1.69420 -0.58892
Kinetic 2735.68228 2728.91713 2714.78009 4.43462 22.78266 -10.56775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5895428 -23.9399479 -18.5607829 3.0877770 -4.6657524 -1.5343892
in kB -0.9950488 -4.2617824 -3.3041851 0.5496851 -0.8305958 -0.2731515
external PRESSURE = -2.8536721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+03 -.312E+02 -.106E+03 -.120E+03 0.302E+02 0.103E+03 -.442E+00 0.984E+00 0.319E+01 0.260E-05 -.217E-04 0.186E-04
0.682E+02 0.190E+03 0.267E+02 -.678E+02 -.187E+03 -.263E+02 -.454E+00 -.276E+01 -.410E+00 0.164E-04 -.182E-04 0.115E-04
0.163E+03 0.114E+03 0.286E+02 -.161E+03 -.112E+03 -.285E+02 -.188E+01 -.251E+01 -.179E+00 0.210E-04 0.863E-05 0.199E-05
-.185E+03 -.154E+02 -.553E+02 0.184E+03 0.130E+02 0.516E+02 0.883E+00 0.414E+01 0.366E+01 -.100E-05 -.244E-04 -.288E-04
0.349E+02 -.597E+02 -.149E+03 -.323E+02 0.602E+02 0.147E+03 -.232E+01 0.103E+01 0.242E+01 0.117E-04 0.172E-04 -.131E-04
0.529E+02 -.135E+03 -.558E+02 -.505E+02 0.133E+03 0.543E+02 -.227E+01 0.208E+01 0.157E+01 0.711E-05 -.820E-04 0.256E-04
0.954E+02 0.668E+02 0.117E+02 -.984E+02 -.679E+02 -.117E+02 0.264E+01 0.976E+00 -.826E-01 -.373E-04 -.401E-04 -.568E-04
0.132E+03 0.214E+02 -.126E+02 -.132E+03 -.243E+02 0.154E+02 -.731E+00 0.309E+01 -.283E+01 -.294E-04 0.138E-04 0.121E-04
-.179E+02 -.148E+03 -.194E+02 0.157E+02 0.149E+03 0.160E+02 0.226E+01 -.593E+00 0.380E+01 0.108E-03 0.307E-04 0.146E-04
-.829E+02 0.950E+02 0.944E+02 0.846E+02 -.950E+02 -.902E+02 -.842E+00 0.501E+00 -.447E+01 -.101E-04 0.579E-05 0.110E-04
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-.942E+02 -.579E+02 -.357E+02 0.915E+02 0.571E+02 0.392E+02 0.238E+01 0.690E+00 -.231E+01 0.458E-04 0.384E-04 -.765E-05
-.579E+02 -.737E+02 -.566E+02 0.563E+02 0.745E+02 0.575E+02 0.126E+01 0.454E+00 -.129E+01 0.214E-04 -.528E-04 0.112E-04
-.183E+03 0.106E+03 0.630E+02 0.187E+03 -.110E+03 -.646E+02 -.357E+01 0.297E+01 0.194E+01 0.108E-04 -.112E-03 -.802E-04
0.425E+02 0.963E+02 0.840E+02 -.445E+02 -.970E+02 -.869E+02 0.238E+01 0.760E+00 0.363E+01 0.761E-04 -.445E-05 0.548E-04
0.628E+02 0.119E+03 -.927E+02 -.639E+02 -.119E+03 0.952E+02 0.895E+00 0.397E-01 -.262E+01 -.442E-04 -.226E-04 -.206E-03
-.602E+02 -.457E+02 0.277E+03 0.955E+02 0.386E+02 -.288E+03 -.354E+02 0.707E+01 0.115E+02 -.385E-05 -.268E-04 0.248E-05
0.122E+03 -.920E+02 -.165E+03 -.136E+03 0.957E+02 0.188E+03 0.133E+02 -.406E+01 -.220E+02 0.198E-04 -.323E-04 -.338E-04
0.790E+02 -.124E+03 0.244E+03 -.443E+02 0.117E+03 -.241E+03 -.346E+02 0.667E+01 -.296E+01 0.564E-04 -.715E-04 -.179E-04
0.250E+03 -.231E+03 -.551E+02 -.234E+03 0.265E+03 0.478E+02 -.157E+02 -.346E+02 0.708E+01 0.686E-04 -.142E-04 0.577E-04
0.682E+02 -.246E+02 0.209E+03 -.997E+02 0.638E+01 -.206E+03 0.315E+02 0.179E+02 -.286E+01 0.105E-03 -.745E-05 -.126E-04
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-.773E+02 -.957E+02 0.253E+03 0.688E+02 0.638E+02 -.256E+03 0.879E+01 0.318E+02 0.282E+01 0.790E-05 -.104E-03 -.454E-04
-.277E+03 -.211E+03 0.646E+01 0.298E+03 0.211E+03 -.371E+02 -.220E+02 -.124E+00 0.316E+02 -.332E-04 -.174E-03 0.510E-05
-.141E+02 0.988E+02 -.266E+02 0.125E+02 -.103E+03 0.271E+02 0.175E+01 0.438E+01 -.812E+00 0.191E-05 -.499E-05 0.245E-04
0.829E+02 0.382E+02 -.209E+03 -.810E+02 -.541E+02 0.211E+03 -.219E+01 0.164E+02 -.253E+01 -.342E-04 0.163E-04 0.744E-05
-.422E+02 -.116E+03 0.164E+03 0.320E+02 0.114E+03 -.183E+03 0.957E+01 0.435E+01 0.202E+02 -.252E-05 0.406E-04 -.540E-04
-.433E+02 0.112E+03 0.135E+02 0.422E+02 -.111E+03 -.139E+02 0.910E+00 -.458E+00 0.144E+00 0.417E-04 -.341E-04 -.171E-03
-.818E+02 0.940E+02 -.207E+03 0.702E+02 -.998E+02 0.211E+03 0.119E+02 0.604E+01 -.375E+01 0.778E-04 0.331E-05 -.189E-03
-.762E+02 0.182E+03 0.101E+03 0.626E+02 -.183E+03 -.106E+03 0.136E+02 0.462E+00 0.523E+01 -.123E-04 0.117E-03 0.799E-04
0.469E+02 0.282E+02 -.737E+02 -.484E+02 -.309E+02 0.780E+02 0.139E+01 0.269E+01 -.433E+01 -.522E-05 -.577E-05 0.216E-04
0.118E+02 -.755E+02 -.425E+02 -.104E+02 0.803E+02 0.443E+02 -.149E+01 -.475E+01 -.179E+01 -.999E-06 0.153E-05 0.107E-04
0.462E+02 -.520E+02 0.787E+02 -.520E+02 0.560E+02 -.825E+02 0.585E+01 -.391E+01 0.385E+01 -.831E-06 -.241E-05 -.886E-05
0.296E+02 0.649E+02 -.498E+02 -.304E+02 -.671E+02 0.546E+02 0.746E+00 0.231E+01 -.482E+01 0.646E-05 -.104E-04 0.117E-04
-.324E+02 0.618E+02 0.340E+02 0.371E+02 -.636E+02 -.359E+02 -.465E+01 0.189E+01 0.196E+01 0.796E-05 -.123E-04 0.260E-05
0.520E+02 0.597E+02 0.418E+02 -.558E+02 -.614E+02 -.451E+02 0.382E+01 0.169E+01 0.329E+01 0.408E-05 -.674E-05 -.406E-05
0.742E+02 0.142E+02 0.474E+02 -.782E+02 -.137E+02 -.512E+02 0.392E+01 -.596E+00 0.368E+01 0.202E-04 -.227E-05 0.868E-05
0.593E+02 0.403E+02 -.478E+02 -.617E+02 -.421E+02 0.524E+02 0.227E+01 0.169E+01 -.455E+01 0.110E-04 0.102E-04 -.609E-05
0.589E+01 0.687E+02 0.278E+02 -.267E+01 -.726E+02 -.295E+02 -.320E+01 0.402E+01 0.170E+01 -.724E-05 0.186E-04 0.206E-05
0.681E+02 -.582E+02 0.952E+02 -.730E+02 0.621E+02 -.101E+03 0.477E+01 -.380E+01 0.587E+01 0.128E-04 -.127E-04 -.709E-05
0.115E+03 0.450E+01 -.451E+02 -.123E+03 -.679E+01 0.485E+02 0.738E+01 0.230E+01 -.336E+01 0.478E-04 0.125E-04 -.277E-05
0.768E+01 -.339E+02 0.491E+02 -.924E+01 0.341E+02 -.521E+02 -.849E+00 -.632E+00 0.306E+01 0.912E-05 0.516E-05 0.193E-05
0.282E+01 -.616E+02 -.353E+02 -.247E+01 0.633E+02 0.367E+02 -.481E+00 -.215E+01 -.175E+01 0.762E-05 0.563E-05 0.942E-05
-.206E+02 0.102E+02 -.808E+01 0.225E+02 -.103E+02 0.920E+01 -.230E+01 0.223E+00 -.168E+01 0.346E-05 -.837E-05 0.314E-05
-.516E+01 0.394E+02 0.434E+02 0.502E+01 -.398E+02 -.441E+02 -.325E+00 0.176E+01 0.170E+01 0.101E-05 -.728E-05 0.557E-05
0.289E+02 0.622E+02 -.999E+01 -.310E+02 -.646E+02 0.919E+01 0.198E+01 0.228E+01 0.687E+00 -.757E-06 -.769E-05 0.969E-06
-.178E+02 0.390E+02 -.342E+02 0.205E+02 -.402E+02 0.353E+02 -.248E+01 0.128E+01 -.141E+01 -.930E-05 0.520E-06 -.107E-04
0.846E+02 -.220E+02 -.327E+02 -.912E+02 0.242E+02 0.318E+02 0.659E+01 -.251E+01 0.608E+00 0.347E-04 -.150E-04 0.147E-04
-.186E+02 -.443E+02 -.796E+02 0.222E+02 0.484E+02 0.843E+02 -.309E+01 -.430E+01 -.483E+01 -.295E-04 -.189E-04 -.304E-04
-.556E+02 -.589E+02 -.992E+00 0.630E+02 0.631E+02 0.341E+01 -.586E+01 -.391E+01 -.233E+01 -.328E-05 0.986E-05 -.803E-05
0.167E+02 -.760E+02 0.757E+01 -.144E+02 0.745E+02 -.843E+01 0.140E+01 -.209E+01 -.392E+00 0.276E-05 0.718E-05 0.890E-06
-.277E+02 -.170E+02 -.801E+02 0.266E+02 0.176E+02 0.857E+02 0.910E+00 -.620E+00 -.522E+01 0.351E-05 -.110E-05 -.175E-04
-.943E+02 -.247E+01 -.141E+02 0.972E+02 0.207E+01 0.136E+02 -.452E+01 -.482E+00 -.351E+00 -.228E-04 -.905E-05 -.661E-05
-.249E+02 -.495E+02 0.101E+03 0.281E+02 0.552E+02 -.108E+03 -.276E+01 -.524E+01 0.638E+01 0.195E-04 0.153E-04 -.296E-04
-.123E+02 -.366E+02 -.747E+02 0.126E+02 0.377E+02 0.765E+02 -.137E+01 -.225E+01 -.339E+01 -.106E-05 0.117E-04 0.296E-05
0.185E+02 0.315E+02 -.489E+02 -.196E+02 -.366E+02 0.506E+02 0.133E+01 0.506E+01 -.158E+01 -.110E-05 0.477E-05 -.841E-05
0.583E+02 -.334E+02 -.756E+01 -.623E+02 0.353E+02 0.606E+01 0.439E+01 -.163E+01 0.216E+01 -.189E-05 0.668E-05 0.361E-05
0.150E+02 -.797E+02 0.140E+02 -.151E+02 0.841E+02 -.160E+02 0.435E+00 -.473E+01 0.199E+01 0.139E-05 -.403E-04 0.108E-04
0.714E+01 -.368E+02 -.707E+02 -.711E+01 0.375E+02 0.758E+02 0.475E-01 -.791E+00 -.520E+01 0.274E-05 -.184E-04 0.609E-05
0.622E+02 -.134E+02 0.184E+01 -.665E+02 0.111E+02 -.295E+01 0.471E+01 0.209E+01 0.110E+01 0.107E-04 -.123E-04 0.525E-05
-.208E+02 -.820E+02 0.932E+02 0.216E+02 0.875E+02 -.981E+02 -.812E+00 -.572E+01 0.555E+01 -.247E-06 -.181E-04 -.156E-04
-.328E+02 -.742E+02 -.815E+02 0.330E+02 0.778E+02 0.869E+02 -.744E-01 -.406E+01 -.636E+01 -.369E-05 -.419E-04 -.112E-04
-.432E+02 0.147E+02 0.542E+02 0.437E+02 -.149E+02 -.573E+02 -.476E+00 0.328E+00 0.304E+01 0.610E-05 -.787E-05 0.975E-05
-.708E+02 0.323E+02 -.174E+02 0.731E+02 -.336E+02 0.189E+02 -.232E+01 0.108E+01 -.170E+01 0.105E-05 -.585E-05 -.293E-04
0.337E+02 0.459E+02 0.696E+00 -.361E+02 -.471E+02 0.296E+00 0.254E+01 0.140E+01 -.935E+00 0.149E-04 -.218E-05 0.188E-05
0.413E+01 0.315E+00 0.533E+02 -.478E+01 0.176E+01 -.562E+02 0.578E+00 -.184E+01 0.260E+01 0.201E-04 -.894E-05 0.203E-04
0.307E+02 -.326E+01 -.300E+02 -.326E+02 0.494E+01 0.302E+02 0.215E+01 -.194E+01 -.502E+00 -.695E-05 -.214E-05 -.285E-04
0.160E+02 0.587E+02 -.241E+02 -.171E+02 -.615E+02 0.244E+02 0.121E+01 0.281E+01 -.354E+00 -.430E-05 -.714E-05 -.390E-04
-.251E+02 -.543E+02 -.581E+02 0.259E+02 0.608E+02 0.600E+02 -.790E+00 -.677E+01 -.184E+01 0.116E-04 0.489E-04 -.101E-04
-.790E+02 0.554E+02 -.473E+02 0.848E+02 -.592E+02 0.489E+02 -.583E+01 0.377E+01 -.178E+01 0.500E-04 -.266E-04 -.183E-04
-.700E+02 0.122E+02 0.661E+02 0.749E+02 -.107E+02 -.708E+02 -.503E+01 -.148E+01 0.482E+01 -.958E-05 0.205E-04 0.301E-04
-.342E+02 0.851E+02 -.295E+02 0.359E+02 -.904E+02 0.334E+02 -.180E+01 0.553E+01 -.397E+01 -.102E-04 0.408E-04 0.668E-06
-----------------------------------------------------------------------------------------------
0.244E+02 -.484E+02 -.260E+02 -.526E-12 0.284E-12 -.107E-12 -.243E+02 0.483E+02 0.260E+02 0.651E-03 -.711E-03 -.766E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77641 10.49407 5.17553 -0.030587 -0.037065 0.051716
8.38553 7.87409 4.47617 -0.040319 0.056790 -0.005642
4.48489 9.07074 3.70516 -0.076979 0.025715 -0.038653
19.69746 12.87857 7.01565 0.520342 1.751263 -0.012306
17.09615 11.55954 7.99372 0.278080 1.555407 0.608191
17.55885 15.50507 6.97147 0.198998 -0.040850 0.133349
8.36412 9.74388 4.55361 -0.317865 -0.137672 -0.125566
5.40666 10.67169 3.97659 -0.141501 0.159641 -0.046149
10.93290 10.64077 5.65551 0.039197 0.825731 0.480302
13.24546 9.29525 5.02793 0.833955 0.437445 -0.287883
11.52707 8.32377 7.51046 -0.520576 -0.446528 0.836042
18.36760 11.58662 6.57520 -0.257337 -0.132361 1.264232
19.16219 14.59669 6.31192 -0.266628 1.221507 -0.379619
18.82667 8.47776 6.22942 0.138266 -0.532665 0.385649
16.75158 6.48637 5.17518 0.401038 0.038429 0.666722
16.65932 7.34834 8.12393 -0.167138 0.470979 -0.102385
8.79254 10.33936 3.06518 -0.082708 -0.038372 0.193563
9.36610 10.29003 5.74506 -0.768216 -0.401821 0.380685
6.15677 11.22752 2.58240 0.050023 -0.131438 0.178692
4.34448 11.87888 4.42096 0.062142 -0.009673 -0.173780
17.48426 11.87056 5.21198 -0.002736 -0.360142 0.344750
18.94429 10.06849 6.66782 0.178520 -0.857021 -0.697211
18.88972 14.39058 4.66543 0.314826 -0.100063 -0.151768
20.42449 15.75664 6.42429 -0.690945 -0.321141 0.926588
11.85759 9.22958 6.07251 0.175590 0.083725 -0.351695
10.74055 9.12161 8.83602 -0.315705 0.513023 -0.079475
13.10571 11.01501 4.39282 -0.665412 2.291367 0.865018
17.37727 7.51452 6.51582 -0.255440 -0.105726 -0.288197
17.73765 7.71347 9.40208 0.309327 0.237311 0.341107
17.78003 5.21705 4.59474 0.081938 -0.028974 0.100827
6.47769 9.92390 6.06933 -0.119489 -0.012335 -0.003108
7.08615 11.49196 5.53534 -0.098197 -0.022511 -0.056347
8.06204 10.81528 2.61585 0.005846 -0.001694 0.019197
8.22453 7.41131 5.46171 -0.003628 0.021726 -0.020255
9.33942 7.49586 4.07487 -0.033154 0.062061 0.017574
7.58583 7.53536 3.79648 0.049760 -0.047455 0.029925
3.68955 9.20027 2.95913 -0.089227 -0.060732 -0.064658
4.01963 8.73709 4.64491 -0.045122 -0.029742 0.022093
5.14421 8.26036 3.36164 0.030130 0.036761 -0.018998
5.59278 11.65282 1.92479 -0.137162 0.134667 -0.208317
3.50721 11.58759 4.80209 -0.248626 0.001479 0.096426
11.26165 11.08017 4.25538 -2.406548 -0.439410 0.055243
11.20793 11.82932 6.59602 -0.129908 -0.493262 -0.305413
14.49931 9.16944 5.91303 -0.428182 0.087730 -0.560758
13.41461 8.14446 3.88924 -0.469690 1.345394 1.038346
10.57605 7.23604 7.16090 -0.046340 -0.109039 -0.113502
12.74156 7.73250 8.13693 0.238349 0.098165 -0.291071
9.79224 9.48909 8.73579 -0.033211 -0.276149 -0.233345
11.19121 9.74015 9.50765 0.452533 -0.144730 -0.118888
13.91410 11.51515 4.71733 1.553563 0.253128 0.082433
12.15243 11.93560 4.74265 3.743657 -3.586061 -1.255201
19.48741 13.01485 8.08498 -0.227314 -0.030423 0.389374
20.85593 12.97592 7.06501 -1.583365 -0.883740 -0.859484
17.81042 12.44696 4.51710 0.374938 0.513474 -0.404223
17.47010 12.18870 8.92541 -1.036163 -1.066460 -1.663316
16.85154 10.54124 8.31535 0.244735 -0.107765 0.100910
16.14529 11.93723 7.54334 0.347980 0.260558 0.664272
17.48677 16.52832 6.53141 0.347464 -0.402077 0.000426
17.56555 15.66592 8.06714 0.082118 -0.120613 -0.097102
16.57505 15.04591 6.73740 0.472999 -0.249985 -0.009335
18.99312 15.10929 4.00753 -0.000351 -0.254881 0.611234
20.40840 16.27471 7.27343 0.038016 -0.504688 -0.923223
19.04933 8.31484 4.76712 0.095615 0.095695 -0.127537
19.95388 7.92738 7.04002 -0.009172 -0.175372 -0.152695
15.50321 5.81439 5.66961 0.146613 0.195196 0.056336
16.49927 7.32426 3.99620 -0.074926 0.241082 -0.268374
15.55672 8.36258 8.36264 0.200817 -0.257379 -0.220696
16.09975 5.97112 8.27080 0.110133 0.000564 -0.081372
17.86009 8.69578 9.65924 -0.044384 -0.245595 0.002245
18.57148 7.18110 9.64222 -0.081811 -0.019552 -0.120438
18.51082 5.43345 3.91626 -0.077240 -0.027787 0.105270
18.05173 4.42187 5.17926 -0.094209 0.234936 -0.130747
-----------------------------------------------------------------------------------
total drift: 0.039599 -0.024384 0.025923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.3572006643 eV
energy without entropy= -378.4075298545 energy(sigma->0) = -378.37397706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.511 0.013 2.198
2 0.671 1.502 0.017 2.190
3 0.672 1.508 0.017 2.197
4 0.667 1.437 0.013 2.117
5 0.666 1.460 0.015 2.142
6 0.668 1.465 0.017 2.150
7 0.672 0.970 0.335 1.977
8 0.675 0.972 0.323 1.970
9 0.683 0.983 0.307 1.972
10 0.674 0.900 0.200 1.774
11 0.678 0.983 0.240 1.901
12 0.662 0.948 0.340 1.950
13 0.667 0.891 0.274 1.832
14 0.671 0.948 0.265 1.884
15 0.678 0.965 0.223 1.866
16 0.678 0.973 0.236 1.887
17 1.244 2.946 0.010 4.200
18 1.245 2.980 0.007 4.232
19 1.242 2.954 0.010 4.207
20 1.246 2.944 0.011 4.201
21 1.243 2.960 0.010 4.214
22 1.239 2.975 0.005 4.219
23 1.237 2.948 0.009 4.195
24 1.250 2.903 0.010 4.163
25 0.974 2.209 0.007 3.189
26 0.966 2.223 0.014 3.203
27 1.003 2.071 0.013 3.086
28 0.974 2.163 0.006 3.143
29 0.960 2.242 0.014 3.216
30 0.963 2.227 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 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 0.163
42 0.151 0.001 0.000 0.153
43 0.147 0.001 0.000 0.147
44 0.146 0.001 0.000 0.146
45 0.136 0.000 0.000 0.137
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.167 0.004 0.000 0.172
51 0.104 0.002 0.000 0.106
52 0.161 0.002 0.000 0.164
53 0.145 0.002 0.000 0.147
54 0.155 0.006 0.000 0.161
55 0.147 0.002 0.000 0.149
56 0.163 0.002 0.000 0.165
57 0.158 0.002 0.000 0.161
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.150 0.005 0.000 0.156
62 0.149 0.005 0.000 0.154
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.154 0.001 0.000 0.154
67 0.149 0.001 0.000 0.150
68 0.151 0.001 0.000 0.152
69 0.159 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.02 55.27 2.98 91.27
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 703.605
User time (sec): 630.988
System time (sec): 72.617
Elapsed time (sec): 706.445
Maximum memory used (kb): 1281808.
Average memory used (kb): N/A
Minor page faults: 465843
Major page faults: 0
Voluntary context switches: 12331