iterations/neb0_image01_iter30_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 04:25:51
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.301 0.478 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 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)
0.202557870 0.529202690 0.305601480
0.254451580 0.398926710 0.256871390
0.124255700 0.457982850 0.206923020
0.657684000 0.636744260 0.507024840
0.561061850 0.578907950 0.508273720
0.607720030 0.773795730 0.506831810
0.256440150 0.492106320 0.263751270
0.155840920 0.537648790 0.224671030
0.347927450 0.541372520 0.339865060
0.437127450 0.476924950 0.340754580
0.362288610 0.424269210 0.464343700
0.618211980 0.572828880 0.459213390
0.655332690 0.723370190 0.462079190
0.648555200 0.420227190 0.455617110
0.583588910 0.318879160 0.385133590
0.578506340 0.364599870 0.580112580
0.269000250 0.525173200 0.165868280
0.296471090 0.512313150 0.334632020
0.180279610 0.563384920 0.130278480
0.120506380 0.598778500 0.251819690
0.615970550 0.581041340 0.349552420
0.638022680 0.498122580 0.483552100
0.651300240 0.712450840 0.351604240
0.702885130 0.764883400 0.477725710
0.382698790 0.478527770 0.381641440
0.333108410 0.462035110 0.549726030
0.459164270 0.556631200 0.346924150
0.603172310 0.368072870 0.473656620
0.613651820 0.383428890 0.667119440
0.618587470 0.256132210 0.347799430
0.190882070 0.500625230 0.364062330
0.210377860 0.580066880 0.329698550
0.243511540 0.545440040 0.135188030
0.249290280 0.375928480 0.322712490
0.286175570 0.379919800 0.230104890
0.227666910 0.381917990 0.212139140
0.097740180 0.464223070 0.156863400
0.108699530 0.440295130 0.269116740
0.146624930 0.418122390 0.183315080
0.161801730 0.586632560 0.087208560
0.092117650 0.586357650 0.277714130
0.364342980 0.561452460 0.250011620
0.346746630 0.600237180 0.400955450
0.461078350 0.424371070 0.393231700
0.439183150 0.459584250 0.243926780
0.330832110 0.375147600 0.423966880
0.401761780 0.390014110 0.503547490
0.301475430 0.478476030 0.538674060
0.349073510 0.492502770 0.593660980
0.481962740 0.571554750 0.300870050
0.464993320 0.578839900 0.406918020
0.653598790 0.638250570 0.580112320
0.691762820 0.618034000 0.494481630
0.628226940 0.623419260 0.327613940
0.561134250 0.569038110 0.580447910
0.538982860 0.541943480 0.476531740
0.546590860 0.628837520 0.497355460
0.606970370 0.824239920 0.477485490
0.609819130 0.779312600 0.579780150
0.575634830 0.749652140 0.491751420
0.659140930 0.749951100 0.313667390
0.703256400 0.799789460 0.522544900
0.660054510 0.415152990 0.358866090
0.687719090 0.399771520 0.510410660
0.541808170 0.286898090 0.417965690
0.575436820 0.361682200 0.305494800
0.541236110 0.413877590 0.586351580
0.561372400 0.295131270 0.591742220
0.620236350 0.432038420 0.681872010
0.640714750 0.354384580 0.680216750
0.643173730 0.267167370 0.303401430
0.628099750 0.218258220 0.388860420
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)
0.20255787 0.52920269 0.30560148
0.25445158 0.39892671 0.25687139
0.12425570 0.45798285 0.20692302
0.65768400 0.63674426 0.50702484
0.56106185 0.57890795 0.50827372
0.60772003 0.77379573 0.50683181
0.25644015 0.49210632 0.26375127
0.15584092 0.53764879 0.22467103
0.34792745 0.54137252 0.33986506
0.43712745 0.47692495 0.34075458
0.36228861 0.42426921 0.46434370
0.61821198 0.57282888 0.45921339
0.65533269 0.72337019 0.46207919
0.64855520 0.42022719 0.45561711
0.58358891 0.31887916 0.38513359
0.57850634 0.36459987 0.58011258
0.26900025 0.52517320 0.16586828
0.29647109 0.51231315 0.33463202
0.18027961 0.56338492 0.13027848
0.12050638 0.59877850 0.25181969
0.61597055 0.58104134 0.34955242
0.63802268 0.49812258 0.48355210
0.65130024 0.71245084 0.35160424
0.70288513 0.76488340 0.47772571
0.38269879 0.47852777 0.38164144
0.33310841 0.46203511 0.54972603
0.45916427 0.55663120 0.34692415
0.60317231 0.36807287 0.47365662
0.61365182 0.38342889 0.66711944
0.61858747 0.25613221 0.34779943
0.19088207 0.50062523 0.36406233
0.21037786 0.58006688 0.32969855
0.24351154 0.54544004 0.13518803
0.24929028 0.37592848 0.32271249
0.28617557 0.37991980 0.23010489
0.22766691 0.38191799 0.21213914
0.09774018 0.46422307 0.15686340
0.10869953 0.44029513 0.26911674
0.14662493 0.41812239 0.18331508
0.16180173 0.58663256 0.08720856
0.09211765 0.58635765 0.27771413
0.36434298 0.56145246 0.25001162
0.34674663 0.60023718 0.40095545
0.46107835 0.42437107 0.39323170
0.43918315 0.45958425 0.24392678
0.33083211 0.37514760 0.42396688
0.40176178 0.39001411 0.50354749
0.30147543 0.47847603 0.53867406
0.34907351 0.49250277 0.59366098
0.48196274 0.57155475 0.30087005
0.46499332 0.57883990 0.40691802
0.65359879 0.63825057 0.58011232
0.69176282 0.61803400 0.49448163
0.62822694 0.62341926 0.32761394
0.56113425 0.56903811 0.58044791
0.53898286 0.54194348 0.47653174
0.54659086 0.62883752 0.49735546
0.60697037 0.82423992 0.47748549
0.60981913 0.77931260 0.57978015
0.57563483 0.74965214 0.49175142
0.65914093 0.74995110 0.31366739
0.70325640 0.79978946 0.52254490
0.66005451 0.41515299 0.35886609
0.68771909 0.39977152 0.51041066
0.54180817 0.28689809 0.41796569
0.57543682 0.36168220 0.30549480
0.54123611 0.41387759 0.58635158
0.56137240 0.29513127 0.59174222
0.62023635 0.43203842 0.68187201
0.64071475 0.35438458 0.68021675
0.64317373 0.26716737 0.30340143
0.62809975 0.21825822 0.38886042
position of ions in cartesian coordinates (Angst):
6.07673610 10.58405380 4.58402220
7.63354740 7.97853420 3.85307085
3.72767100 9.15965700 3.10384530
19.73052000 12.73488520 7.60537260
16.83185550 11.57815900 7.62410580
18.23160090 15.47591460 7.60247715
7.69320450 9.84212640 3.95626905
4.67522760 10.75297580 3.37006545
10.43782350 10.82745040 5.09797590
13.11382350 9.53849900 5.11131870
10.86865830 8.48538420 6.96515550
18.54635940 11.45657760 6.88820085
19.65998070 14.46740380 6.93118785
19.45665600 8.40454380 6.83425665
17.50766730 6.37758320 5.77700385
17.35519020 7.29199740 8.70168870
8.07000750 10.50346400 2.48802420
8.89413270 10.24626300 5.01948030
5.40838830 11.26769840 1.95417720
3.61519140 11.97557000 3.77729535
18.47911650 11.62082680 5.24328630
19.14068040 9.96245160 7.25328150
19.53900720 14.24901680 5.27406360
21.08655390 15.29766800 7.16588565
11.48096370 9.57055540 5.72462160
9.99325230 9.24070220 8.24589045
13.77492810 11.13262400 5.20386225
18.09516930 7.36145740 7.10484930
18.40955460 7.66857780 10.00679160
18.55762410 5.12264420 5.21699145
5.72646210 10.01250460 5.46093495
6.31133580 11.60133760 4.94547825
7.30534620 10.90880080 2.02782045
7.47870840 7.51856960 4.84068735
8.58526710 7.59839600 3.45157335
6.83000730 7.63835980 3.18208710
2.93220540 9.28446140 2.35295100
3.26098590 8.80590260 4.03675110
4.39874790 8.36244780 2.74972620
4.85405190 11.73265120 1.30812840
2.76352950 11.72715300 4.16571195
10.93028940 11.22904920 3.75017430
10.40239890 12.00474360 6.01433175
13.83235050 8.48742140 5.89847550
13.17549450 9.19168500 3.65890170
9.92496330 7.50295200 6.35950320
12.05285340 7.80028220 7.55321235
9.04426290 9.56952060 8.08011090
10.47220530 9.85005540 8.90491470
14.45888220 11.43109500 4.51305075
13.94979960 11.57679800 6.10377030
19.60796370 12.76501140 8.70168480
20.75288460 12.36068000 7.41722445
18.84680820 12.46838520 4.91420910
16.83402750 11.38076220 8.70671865
16.16948580 10.83886960 7.14797610
16.39772580 12.57675040 7.46033190
18.20911110 16.48479840 7.16228235
18.29457390 15.58625200 8.69670225
17.26904490 14.99304280 7.37627130
19.77422790 14.99902200 4.70501085
21.09769200 15.99578920 7.83817350
19.80163530 8.30305980 5.38299135
20.63157270 7.99543040 7.65615990
16.25424510 5.73796180 6.26948535
17.26310460 7.23364400 4.58242200
16.23708330 8.27755180 8.79527370
16.84117200 5.90262540 8.87613330
18.60709050 8.64076840 10.22808015
19.22144250 7.08769160 10.20325125
19.29521190 5.34334740 4.55102145
18.84299250 4.36516440 5.83290630
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1447173E+04 (-0.4419261E+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 = 13798.27518603
-Hartree energ DENC = -19317.08936929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71353382
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02352965
eigenvalues EBANDS = -1103.59973999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.17309241 eV
energy without entropy = 1447.14956276 energy(sigma->0) = 1447.16524919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223066E+04 (-0.1145947E+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 = 13798.27518603
-Hartree energ DENC = -19317.08936929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71353382
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03556537
eigenvalues EBANDS = -2326.67742776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.10744035 eV
energy without entropy = 224.07187498 energy(sigma->0) = 224.09558523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871883E+03 (-0.5837500E+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 = 13798.27518603
-Hartree energ DENC = -19317.08936929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71353382
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03397117
eigenvalues EBANDS = -2913.86410234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08082843 eV
energy without entropy = -363.11479960 energy(sigma->0) = -363.09215215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042721E+02 (-0.7015216E+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 = 13798.27518603
-Hartree energ DENC = -19317.08936929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71353382
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922519
eigenvalues EBANDS = -2984.29656573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50803780 eV
energy without entropy = -433.54726299 energy(sigma->0) = -433.52111286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572527E+01 (-0.1570029E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2864023 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -19317.08936929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71353382
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939904
eigenvalues EBANDS = -2985.86926674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08056496 eV
energy without entropy = -435.11996400 energy(sigma->0) = -435.09369797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597916E+02 (-0.1480757E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3922436 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -19745.85625961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02794970
PAW double counting = 10119.98722706 -9974.49509460
entropy T*S EENTRO = 0.04859964
eigenvalues EBANDS = -2531.33072239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10140857 eV
energy without entropy = -389.15000821 energy(sigma->0) = -389.11760845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470656E+01 (-0.1358733E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0996273 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -19888.63845379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24493552
PAW double counting = 15010.04339867 -14865.27081473
entropy T*S EENTRO = 0.02757280
eigenvalues EBANDS = -2392.55428271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63075261 eV
energy without entropy = -385.65832541 energy(sigma->0) = -385.63994354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478421E+01 (-0.2119722E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1960840 magnetization
Broyden mixing:
rms(total) = 0.43327E+00 rms(broyden)= 0.43320E+00
rms(prec ) = 0.45288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2739 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -19961.74203648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23276473
PAW double counting = 17223.63309998 -17079.07021369
entropy T*S EENTRO = 0.03992163
eigenvalues EBANDS = -2321.76275893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15233113 eV
energy without entropy = -384.19225276 energy(sigma->0) = -384.16563834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5412336E+00 (-0.1759124E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1677359 magnetization
Broyden mixing:
rms(total) = 0.13796E+00 rms(broyden)= 0.13780E+00
rms(prec ) = 0.15644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2896 1.0817 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20044.58023031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44298823
PAW double counting = 18910.54257277 -18766.28890420
entropy T*S EENTRO = 0.02331569
eigenvalues EBANDS = -2242.26773137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61109756 eV
energy without entropy = -383.63441326 energy(sigma->0) = -383.61886946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7111702E-01 (-0.2772561E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1599548 magnetization
Broyden mixing:
rms(total) = 0.10434E+00 rms(broyden)= 0.10416E+00
rms(prec ) = 0.12124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.3090 1.0828 1.0398 0.7650 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20060.65923791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85848842
PAW double counting = 18969.32390785 -18825.03961864
entropy T*S EENTRO = 0.03437900
eigenvalues EBANDS = -2226.57479088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53998054 eV
energy without entropy = -383.57435954 energy(sigma->0) = -383.55144020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2001554E-01 (-0.2906832E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1552008 magnetization
Broyden mixing:
rms(total) = 0.99336E-01 rms(broyden)= 0.99142E-01
rms(prec ) = 0.11679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.2462 1.3285 1.0928 1.0928 0.9075 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20069.85757614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07094409
PAW double counting = 18993.66816748 -18849.35954506
entropy T*S EENTRO = 0.03897314
eigenvalues EBANDS = -2217.59782015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51996500 eV
energy without entropy = -383.55893814 energy(sigma->0) = -383.53295605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2676126E-01 (-0.2275994E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1589886 magnetization
Broyden mixing:
rms(total) = 0.91496E-01 rms(broyden)= 0.91227E-01
rms(prec ) = 0.10499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.0989 1.8333 1.0617 1.0617 0.7363 0.7363 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20084.31304301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29291117
PAW double counting = 18975.58474542 -18831.21866756
entropy T*S EENTRO = 0.04550539
eigenvalues EBANDS = -2203.40154678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49320374 eV
energy without entropy = -383.53870913 energy(sigma->0) = -383.50837221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1639789E-01 (-0.1761273E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1539949 magnetization
Broyden mixing:
rms(total) = 0.66755E-01 rms(broyden)= 0.66465E-01
rms(prec ) = 0.79515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.1345 2.1345 1.0963 1.0963 0.7486 0.7486 0.4440 0.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20093.92293049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47278198
PAW double counting = 18968.12108272 -18823.73310366
entropy T*S EENTRO = 0.04549847
eigenvalues EBANDS = -2193.97702651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47680585 eV
energy without entropy = -383.52230432 energy(sigma->0) = -383.49197201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1206009E-01 (-0.2083160E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1523272 magnetization
Broyden mixing:
rms(total) = 0.32149E-01 rms(broyden)= 0.31954E-01
rms(prec ) = 0.43123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.6268 2.6268 1.1017 1.1017 0.8969 0.8969 0.8655 0.4014 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20106.19041276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67774109
PAW double counting = 18961.83669578 -18817.42128640
entropy T*S EENTRO = 0.04363246
eigenvalues EBANDS = -2181.92800756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46474576 eV
energy without entropy = -383.50837822 energy(sigma->0) = -383.47928991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2518190E-02 (-0.1297563E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1501515 magnetization
Broyden mixing:
rms(total) = 0.18598E-01 rms(broyden)= 0.18561E-01
rms(prec ) = 0.26141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.9589 2.5992 1.1448 1.1448 1.0849 0.9272 0.9272 0.6065 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20124.99811170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95178563
PAW double counting = 18937.75397151 -18793.30128303
entropy T*S EENTRO = 0.04488736
eigenvalues EBANDS = -2163.43036898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46222757 eV
energy without entropy = -383.50711493 energy(sigma->0) = -383.47719002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6227984E-02 (-0.6167824E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1485888 magnetization
Broyden mixing:
rms(total) = 0.19334E-01 rms(broyden)= 0.19320E-01
rms(prec ) = 0.24549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
3.4452 2.5469 1.2060 1.2060 0.9979 0.9979 0.9624 0.7655 0.7655 0.4062
0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20132.86727179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03489167
PAW double counting = 18923.42701482 -18778.96824588
entropy T*S EENTRO = 0.04702839
eigenvalues EBANDS = -2155.65876440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46845555 eV
energy without entropy = -383.51548395 energy(sigma->0) = -383.48413168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8220495E-02 (-0.2893919E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1482387 magnetization
Broyden mixing:
rms(total) = 0.16730E-01 rms(broyden)= 0.16669E-01
rms(prec ) = 0.20397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.6876 2.5181 1.2556 1.2556 1.1929 1.0234 1.0234 0.7492 0.7492 0.6271
0.4102 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20140.37050060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08654704
PAW double counting = 18904.98577941 -18760.51836193
entropy T*S EENTRO = 0.04969055
eigenvalues EBANDS = -2148.22672215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47667605 eV
energy without entropy = -383.52636660 energy(sigma->0) = -383.49323956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6212719E-02 (-0.2693881E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1476820 magnetization
Broyden mixing:
rms(total) = 0.12718E-01 rms(broyden)= 0.12698E-01
rms(prec ) = 0.15676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
3.7703 2.5565 1.4936 1.4936 1.1097 1.1097 0.9956 0.9956 0.8391 0.8391
0.6045 0.4092 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20144.37659625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11399079
PAW double counting = 18902.43519135 -18757.96822097
entropy T*S EENTRO = 0.05093691
eigenvalues EBANDS = -2144.25508223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48288876 eV
energy without entropy = -383.53382567 energy(sigma->0) = -383.49986773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8538240E-02 (-0.4443036E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1477876 magnetization
Broyden mixing:
rms(total) = 0.16937E-01 rms(broyden)= 0.16899E-01
rms(prec ) = 0.18872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
4.0146 2.5054 1.8253 1.1216 1.1216 0.9996 0.9996 0.7657 0.7657 0.8294
0.8294 0.6494 0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20147.49455916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11837615
PAW double counting = 18904.81635757 -18760.34990042
entropy T*S EENTRO = 0.04927015
eigenvalues EBANDS = -2141.14786293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49142700 eV
energy without entropy = -383.54069716 energy(sigma->0) = -383.50785039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5298959E-03 (-0.2378342E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1480111 magnetization
Broyden mixing:
rms(total) = 0.86814E-02 rms(broyden)= 0.86501E-02
rms(prec ) = 0.10346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
4.5489 2.5044 2.3725 0.9953 0.9953 1.1104 1.1104 1.0862 0.8525 0.8525
0.7940 0.7940 0.4086 0.4086 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20148.67003562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13013912
PAW double counting = 18903.41170019 -18758.94439378
entropy T*S EENTRO = 0.05026803
eigenvalues EBANDS = -2139.98652647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49195690 eV
energy without entropy = -383.54222493 energy(sigma->0) = -383.50871291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5564278E-02 (-0.6694545E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1476901 magnetization
Broyden mixing:
rms(total) = 0.10069E-01 rms(broyden)= 0.10059E-01
rms(prec ) = 0.11445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
5.0562 2.6176 2.3648 1.2185 1.2185 1.3604 0.8348 0.8348 1.0050 1.0050
0.8672 0.8672 0.6089 0.4095 0.4095 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20151.31097525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14161314
PAW double counting = 18904.39799394 -18759.93070687
entropy T*S EENTRO = 0.05022838
eigenvalues EBANDS = -2137.36256615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49752118 eV
energy without entropy = -383.54774956 energy(sigma->0) = -383.51426397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4462749E-02 (-0.5613805E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1478250 magnetization
Broyden mixing:
rms(total) = 0.39309E-02 rms(broyden)= 0.38908E-02
rms(prec ) = 0.48004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
5.7797 2.8186 2.3796 1.3426 1.3426 1.3558 0.8760 0.8760 1.0660 1.0660
0.8631 0.8631 0.4095 0.4095 0.5833 0.5833 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20152.61251146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14016608
PAW double counting = 18905.32025873 -18760.85205419
entropy T*S EENTRO = 0.04992792
eigenvalues EBANDS = -2136.06466264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50198393 eV
energy without entropy = -383.55191185 energy(sigma->0) = -383.51862657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4109505E-02 (-0.2497255E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1475044 magnetization
Broyden mixing:
rms(total) = 0.58309E-02 rms(broyden)= 0.58245E-02
rms(prec ) = 0.65476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
6.2183 2.9017 2.4670 1.5547 1.2214 1.2214 1.2680 1.2680 0.8165 0.8165
0.9080 0.9080 0.8010 0.8010 0.6115 0.4095 0.4095 0.4728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20153.71805349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13929757
PAW double counting = 18907.11329535 -18762.64495649
entropy T*S EENTRO = 0.04969620
eigenvalues EBANDS = -2134.96226420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50609343 eV
energy without entropy = -383.55578963 energy(sigma->0) = -383.52265883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3098576E-02 (-0.1802223E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1476319 magnetization
Broyden mixing:
rms(total) = 0.33624E-02 rms(broyden)= 0.33469E-02
rms(prec ) = 0.37877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
6.9028 3.2682 2.3815 1.9926 1.3251 1.3251 1.2657 0.8081 0.8081 1.0464
1.0464 0.8936 0.8936 0.6741 0.6741 0.6400 0.4095 0.4095 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.28737256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13672706
PAW double counting = 18909.39860914 -18764.92942947
entropy T*S EENTRO = 0.04988358
eigenvalues EBANDS = -2134.39450139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50919201 eV
energy without entropy = -383.55907559 energy(sigma->0) = -383.52581987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1929691E-02 (-0.9984966E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1476475 magnetization
Broyden mixing:
rms(total) = 0.22897E-02 rms(broyden)= 0.22863E-02
rms(prec ) = 0.25774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
7.4730 3.3910 2.2339 2.2339 1.3476 1.3476 1.2292 1.2292 0.8299 0.8299
0.8962 0.8962 0.8366 0.8366 0.8868 0.6892 0.6892 0.4095 0.4095 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.64626744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13380082
PAW double counting = 18910.01516520 -18765.54544273
entropy T*S EENTRO = 0.04991290
eigenvalues EBANDS = -2134.03518208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51112170 eV
energy without entropy = -383.56103459 energy(sigma->0) = -383.52775933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1093440E-02 (-0.6112485E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1475973 magnetization
Broyden mixing:
rms(total) = 0.11958E-02 rms(broyden)= 0.11885E-02
rms(prec ) = 0.13897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
7.5691 3.6942 2.3324 2.3324 1.4095 1.4095 1.2285 1.2285 0.8200 0.8200
0.9974 0.9974 1.0251 0.8388 0.8388 0.7453 0.7453 0.6396 0.4095 0.4095
0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.78603693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13160825
PAW double counting = 18909.29797115 -18764.82790016
entropy T*S EENTRO = 0.05006209
eigenvalues EBANDS = -2133.89481117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51221514 eV
energy without entropy = -383.56227723 energy(sigma->0) = -383.52890250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9226359E-03 (-0.3976764E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1475511 magnetization
Broyden mixing:
rms(total) = 0.13739E-02 rms(broyden)= 0.13728E-02
rms(prec ) = 0.15165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
7.7907 4.2660 2.4163 2.4163 2.2550 1.3107 1.3107 0.8320 0.8320 1.0550
1.0550 0.9276 0.9276 0.8058 0.8058 0.9501 0.7665 0.7665 0.6527 0.4095
0.4095 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.83652838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12990550
PAW double counting = 18909.73653764 -18765.26673159
entropy T*S EENTRO = 0.05005403
eigenvalues EBANDS = -2133.84326660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51313778 eV
energy without entropy = -383.56319180 energy(sigma->0) = -383.52982245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5901658E-03 (-0.2891924E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1474817 magnetization
Broyden mixing:
rms(total) = 0.71778E-03 rms(broyden)= 0.71407E-03
rms(prec ) = 0.81477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
8.1612 4.8764 2.5241 2.5241 1.9153 1.3510 1.3510 1.3816 1.0675 1.0675
0.8329 0.8329 0.9809 0.9809 0.8524 0.8524 0.7809 0.7809 0.6967 0.6781
0.4095 0.4095 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.89060414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12912023
PAW double counting = 18909.80830772 -18765.33871336
entropy T*S EENTRO = 0.04999304
eigenvalues EBANDS = -2133.78872306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372794 eV
energy without entropy = -383.56372098 energy(sigma->0) = -383.53039229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2236526E-03 (-0.1080259E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1475072 magnetization
Broyden mixing:
rms(total) = 0.41319E-03 rms(broyden)= 0.41088E-03
rms(prec ) = 0.46655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
8.1960 5.0467 2.6305 2.6305 1.8492 1.8492 1.3407 1.3407 1.1106 1.1106
0.8340 0.8340 1.0926 0.8366 0.8366 0.8003 0.8003 0.8574 0.8574 0.7738
0.6595 0.4095 0.4095 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.91418153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12855368
PAW double counting = 18909.77025230 -18765.30060343
entropy T*S EENTRO = 0.04998951
eigenvalues EBANDS = -2133.76485374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51395159 eV
energy without entropy = -383.56394110 energy(sigma->0) = -383.53061476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1257652E-03 (-0.5883506E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475216 magnetization
Broyden mixing:
rms(total) = 0.33094E-03 rms(broyden)= 0.32979E-03
rms(prec ) = 0.37667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
8.4874 5.3886 3.1776 2.7222 2.0539 2.0539 1.3186 1.3186 1.1165 1.1165
0.8340 0.8340 1.0787 1.0787 0.8270 0.8270 0.8148 0.8148 0.8253 0.8253
0.8009 0.6563 0.4095 0.4095 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.94269791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12864008
PAW double counting = 18909.44055800 -18764.97095702
entropy T*S EENTRO = 0.05003029
eigenvalues EBANDS = -2133.73654242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51407736 eV
energy without entropy = -383.56410765 energy(sigma->0) = -383.53075412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9697389E-04 (-0.4796931E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475325 magnetization
Broyden mixing:
rms(total) = 0.24110E-03 rms(broyden)= 0.24099E-03
rms(prec ) = 0.26381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
8.5141 5.8514 3.3381 2.4238 2.2173 1.7821 1.4500 1.4500 1.2652 1.1089
1.1089 0.8336 0.8336 0.9685 0.9685 0.8978 0.8978 0.8006 0.8006 0.7981
0.7981 0.7408 0.6599 0.4095 0.4095 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.97108843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12869504
PAW double counting = 18909.16470894 -18764.69513915
entropy T*S EENTRO = 0.05001448
eigenvalues EBANDS = -2133.70825685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51417433 eV
energy without entropy = -383.56418882 energy(sigma->0) = -383.53084583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1844709E-04 (-0.1058771E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475292 magnetization
Broyden mixing:
rms(total) = 0.11870E-03 rms(broyden)= 0.11837E-03
rms(prec ) = 0.13581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
8.6224 6.0492 3.5191 2.4608 2.4608 1.8706 1.8706 1.1818 1.1818 1.2419
1.2419 0.8339 0.8339 1.0357 1.0357 1.0421 0.8120 0.8120 0.7962 0.7962
0.8289 0.8289 0.4095 0.4095 0.7458 0.6589 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.97049553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12871795
PAW double counting = 18909.27587122 -18764.80626424
entropy T*S EENTRO = 0.05000671
eigenvalues EBANDS = -2133.70892051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51419278 eV
energy without entropy = -383.56419949 energy(sigma->0) = -383.53086168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2661658E-04 (-0.1154306E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475232 magnetization
Broyden mixing:
rms(total) = 0.12556E-03 rms(broyden)= 0.12528E-03
rms(prec ) = 0.13695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
8.7403 6.2715 3.6844 2.5181 2.3450 2.3450 1.4744 1.4744 1.3091 1.1322
1.1322 1.0964 1.0964 0.8339 0.8339 1.0263 1.0263 0.8217 0.8217 0.8228
0.8228 0.4095 0.4095 0.7787 0.7787 0.7270 0.6585 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.97653277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12877653
PAW double counting = 18909.35378381 -18764.88413057
entropy T*S EENTRO = 0.05000880
eigenvalues EBANDS = -2133.70301683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51421940 eV
energy without entropy = -383.56422819 energy(sigma->0) = -383.53088900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9257306E-05 (-0.4261379E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1475232 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.27518603
-Hartree energ DENC = -20154.97763009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12872359
PAW double counting = 18909.36352210 -18764.89388616
entropy T*S EENTRO = 0.05001343
eigenvalues EBANDS = -2133.70186316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51422865 eV
energy without entropy = -383.56424209 energy(sigma->0) = -383.53089980
--------------------------------------------------------------------------------------------------------
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 -57.5931 2 -57.4328 3 -57.9719 4 -57.6485 5 -57.5663
6 -58.0268 7 -93.0769 8 -93.5284 9 -93.0622 10 -92.7957
11 -92.7829 12 -93.1763 13 -93.5766 14 -93.1397 15 -92.8349
16 -92.8000 17 -79.3775 18 -79.7204 19 -80.4370 20 -80.2481
21 -79.4968 22 -79.8086 23 -80.5018 24 -80.2966 25 -71.9840
26 -72.2382 27 -72.2570 28 -71.9495 29 -72.1619 30 -72.3435
31 -41.7086 32 -41.6153 33 -43.4221 34 -41.2284 35 -41.1852
36 -41.2879 37 -41.7678 38 -41.8032 39 -41.7397 40 -44.7626
41 -44.6987 42 -39.7644 43 -39.7351 44 -39.6973 45 -39.7676
46 -39.7321 47 -39.8141 48 -42.9264 49 -42.9510 50 -42.9324
51 -42.9581 52 -41.7652 53 -41.6761 54 -43.5324 55 -41.3687
56 -41.3061 57 -41.4446 58 -41.8201 59 -41.8507 60 -41.7983
61 -44.8228 62 -44.7372 63 -39.9210 64 -39.8514 65 -39.8574
66 -39.8370 67 -39.7470 68 -39.8077 69 -42.9214 70 -42.9206
71 -43.0413 72 -43.0685
E-fermi : -5.1942 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0642 2.00000
2 -25.0122 2.00000
3 -24.5128 2.00000
4 -24.4570 2.00000
5 -24.1509 2.00000
6 -24.0687 2.00000
7 -23.6414 2.00000
8 -23.5376 2.00000
9 -20.5265 2.00000
10 -20.5112 2.00000
11 -20.3423 2.00000
12 -20.3255 2.00000
13 -19.5593 2.00000
14 -19.5407 2.00000
15 -17.2945 2.00000
16 -17.2340 2.00000
17 -16.7975 2.00000
18 -16.7069 2.00000
19 -16.3906 2.00000
20 -16.2838 2.00000
21 -13.7132 2.00000
22 -13.5986 2.00000
23 -13.3714 2.00000
24 -13.2363 2.00000
25 -12.8117 2.00000
26 -12.7711 2.00000
27 -12.5616 2.00000
28 -12.5174 2.00000
29 -12.2679 2.00000
30 -12.1425 2.00000
31 -11.7053 2.00000
32 -11.6291 2.00000
33 -11.4545 2.00000
34 -11.3640 2.00000
35 -11.3189 2.00000
36 -11.3169 2.00000
37 -10.5635 2.00000
38 -10.5216 2.00000
39 -10.2443 2.00000
40 -10.1812 2.00000
41 -10.0067 2.00000
42 -9.9305 2.00000
43 -9.8523 2.00000
44 -9.7885 2.00000
45 -9.6608 2.00000
46 -9.6298 2.00000
47 -9.5599 2.00000
48 -9.4865 2.00000
49 -9.4582 2.00000
50 -9.3897 2.00000
51 -9.2711 2.00000
52 -9.1697 2.00000
53 -9.1604 2.00000
54 -9.1000 2.00000
55 -9.0856 2.00000
56 -8.9533 2.00000
57 -8.7999 2.00000
58 -8.7261 2.00000
59 -8.6505 2.00000
60 -8.6354 2.00000
61 -8.4756 2.00000
62 -8.4503 2.00000
63 -8.2273 2.00000
64 -8.1984 2.00000
65 -8.1020 2.00000
66 -8.0780 2.00000
67 -7.9323 2.00000
68 -7.9280 2.00000
69 -7.8576 2.00000
70 -7.7971 2.00000
71 -7.5357 2.00000
72 -7.4708 2.00000
73 -7.4313 2.00000
74 -7.3546 2.00000
75 -7.1988 2.00000
76 -7.1028 2.00000
77 -7.0781 2.00000
78 -7.0469 2.00000
79 -6.8768 2.00000
80 -6.8614 2.00000
81 -6.7681 2.00000
82 -6.7361 2.00000
83 -6.7058 2.00000
84 -6.5732 2.00000
85 -6.0995 2.00000
86 -6.0443 2.00000
87 -5.9621 2.00000
88 -5.9018 2.00001
89 -5.4039 2.05890
90 -5.4019 2.05731
91 -5.3520 1.97410
92 -5.3314 1.90968
93 -0.8351 -0.00000
94 -0.7680 -0.00000
95 -0.3735 -0.00000
96 -0.3480 -0.00000
97 -0.2082 -0.00000
98 -0.1110 -0.00000
99 -0.0656 -0.00000
100 -0.0429 -0.00000
101 0.1395 0.00000
102 0.2362 0.00000
103 0.2839 0.00000
104 0.3330 0.00000
105 0.3713 0.00000
106 0.4064 0.00000
107 0.5092 0.00000
108 0.5213 0.00000
109 0.5405 0.00000
110 0.5969 0.00000
111 0.6348 0.00000
112 0.6595 0.00000
113 0.6697 0.00000
114 0.6960 0.00000
115 0.7484 0.00000
116 0.7561 0.00000
117 0.7993 0.00000
118 0.8151 0.00000
119 0.8283 0.00000
120 0.8420 0.00000
121 0.9040 0.00000
122 0.9154 0.00000
123 0.9232 0.00000
124 1.0286 0.00000
125 1.0477 0.00000
126 1.0786 0.00000
127 1.0981 0.00000
128 1.1117 0.00000
129 1.1402 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.102 0.202 -0.039 0.015 0.031 -0.007
-3.071 1.328 -0.077 -0.159 0.037 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 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 5063.39291 3576.26836 5158.60104 591.43316 -452.57188 1364.99383
Hartree 7061.69938 5704.06595 7389.20896 492.77996 -379.50432 1322.32460
E(xc) -723.79445 -724.00806 -723.82972 0.27715 -0.29930 -0.11566
Local -14117.06415-11269.17884-14514.78896 -1076.30317 810.33424 -2689.19213
n-local -65.34454 -63.03214 -64.65158 0.05858 -0.26100 -1.21510
augment 10.97830 10.20548 10.07288 -0.35545 1.47054 -0.05966
Kinetic 2746.02330 2741.74057 2721.24417 -7.68127 20.74809 3.32920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3465069 -11.1759178 -11.3804557 0.2089710 -0.0836351 0.0650743
in kB -2.0199018 -1.9895336 -2.0259453 0.0372010 -0.0148887 0.0115845
external PRESSURE = -2.0117936 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
-----------------------------------------------------------------------------------------------
0.932E+02 -.311E+02 -.107E+03 -.920E+02 0.297E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 0.275E-03 -.533E-04 0.169E-03
0.522E+02 0.182E+03 0.272E+02 -.519E+02 -.179E+03 -.269E+02 -.312E+00 -.301E+01 -.279E+00 0.334E-03 0.832E-04 0.128E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.241E+00 0.163E-03 0.433E-04 0.418E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.177E+00 0.258E+01 -.141E-03 0.173E-03 -.573E-04
0.881E+02 -.526E+02 -.857E+02 -.852E+02 0.520E+02 0.844E+02 -.286E+01 0.553E+00 0.125E+01 -.617E-03 0.319E-03 -.206E-03
0.563E+02 -.147E+03 -.628E+02 -.541E+02 0.145E+03 0.615E+02 -.221E+01 0.168E+01 0.126E+01 -.190E-03 -.110E-03 0.738E-04
0.784E+02 0.546E+02 -.157E+01 -.806E+02 -.564E+02 0.173E-01 0.219E+01 0.183E+01 0.155E+01 0.339E-03 -.470E-04 0.163E-03
0.112E+03 0.229E+02 -.218E+02 -.112E+03 -.257E+02 0.235E+02 0.139E+00 0.289E+01 -.164E+01 0.143E-03 -.569E-04 0.971E-04
-.316E+02 -.159E+03 0.261E+02 0.332E+02 0.162E+03 -.272E+02 -.164E+01 -.246E+01 0.118E+01 0.103E-02 -.655E-03 0.464E-03
-.610E+02 0.937E+02 0.731E+02 0.626E+02 -.947E+02 -.740E+02 -.161E+01 0.101E+01 0.877E+00 -.812E-03 0.847E-03 0.356E-03
0.902E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.756E+02 0.189E+00 0.218E+01 -.136E+01 0.129E-03 0.950E-03 -.372E-03
-.237E+02 -.478E+02 -.469E+02 0.220E+02 0.506E+02 0.472E+02 0.173E+01 -.277E+01 -.349E+00 -.293E-03 0.440E-03 -.288E-03
-.368E+02 -.868E+02 -.564E+02 0.347E+02 0.864E+02 0.590E+02 0.203E+01 0.416E+00 -.261E+01 -.152E-03 0.163E-04 -.454E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.198E+01 0.221E+01 0.149E+01 0.630E-03 0.625E-03 -.555E-03
0.598E+02 0.956E+02 0.862E+02 -.617E+02 -.959E+02 -.878E+02 0.183E+01 0.341E+00 0.160E+01 -.925E-03 0.161E-03 -.500E-03
0.830E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.195E+00 -.196E+01 -.112E-02 -.259E-04 -.228E-03
-.933E+02 -.647E+02 0.260E+03 0.129E+03 0.619E+02 -.270E+03 -.359E+02 0.279E+01 0.104E+02 0.429E-03 -.103E-03 0.192E-03
0.659E+02 -.554E+02 -.103E+03 -.728E+02 0.524E+02 0.121E+03 0.689E+01 0.297E+01 -.176E+02 0.114E-02 -.231E-03 0.428E-03
0.584E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.337E+02 0.892E+01 -.158E+01 0.252E-03 -.106E-03 -.715E-04
0.227E+03 -.228E+03 -.521E+02 -.211E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.843E+01 0.175E-03 -.106E-03 0.216E-03
-.201E+02 0.263E+02 0.288E+03 0.499E+01 -.551E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.460E-03 0.302E-03 -.381E-03
-.193E+03 0.454E+02 -.833E+02 0.198E+03 -.436E+02 0.980E+02 -.543E+01 -.184E+01 -.148E+02 0.507E-04 0.106E-02 -.565E-03
-.802E+02 -.115E+03 0.249E+03 0.699E+02 0.822E+02 -.254E+03 0.103E+02 0.329E+02 0.562E+01 -.218E-03 -.155E-03 -.254E-03
-.303E+03 -.171E+03 -.280E+02 0.329E+03 0.157E+03 0.455E+01 -.263E+02 0.138E+02 0.235E+02 -.101E-03 -.894E-04 0.433E-05
-.184E+02 0.482E+02 -.610E+01 0.183E+02 -.498E+02 0.649E+01 0.909E-01 0.162E+01 -.392E+00 0.472E-03 0.393E-03 0.232E-03
0.901E+02 0.407E+02 -.200E+03 -.890E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.314E+01 0.232E-03 0.811E-04 -.448E-03
-.130E+02 -.120E+03 0.600E+02 -.785E+00 0.121E+03 -.645E+02 0.137E+02 -.185E+00 0.463E+01 -.149E-02 -.882E-04 -.223E-03
-.286E+02 0.124E+03 0.396E+00 0.275E+02 -.124E+03 0.178E-01 0.108E+01 0.600E+00 -.420E+00 -.444E-03 0.383E-03 -.761E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.134E+02 0.531E+01 -.613E+01 0.246E-03 0.321E-03 -.580E-04
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.112E+01 0.585E+01 0.141E-03 -.144E-03 -.144E-03
0.428E+02 0.277E+02 -.719E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.578E-04 -.492E-05 0.595E-04
0.787E+01 -.737E+02 -.427E+02 -.674E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.656E-04 -.106E-04 0.514E-04
0.442E+02 -.466E+02 0.772E+02 -.503E+02 0.500E+02 -.811E+02 0.614E+01 -.338E+01 0.394E+01 0.437E-04 -.569E-05 -.126E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 0.857E-04 0.215E-04 0.543E-04
-.376E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.189E+01 0.197E+01 0.984E-04 0.220E-04 0.326E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.539E-04 -.317E-05 -.498E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.429E-04 0.690E-05 0.473E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 0.402E-04 0.192E-04 0.181E-04
0.193E+01 0.677E+02 0.277E+02 0.131E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.392E-04 0.187E-04 0.407E-05
0.632E+02 -.604E+02 0.931E+02 -.678E+02 0.645E+02 -.987E+02 0.458E+01 -.404E+01 0.565E+01 0.214E-04 -.197E-05 -.435E-04
0.112E+03 0.433E+00 -.448E+02 -.119E+03 -.233E+01 0.482E+02 0.738E+01 0.188E+01 -.335E+01 0.196E-04 -.111E-04 0.434E-04
-.141E+02 -.343E+02 0.480E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.869E+00 0.286E+01 0.126E-03 -.102E-03 0.166E-03
0.641E+01 -.624E+02 -.269E+02 -.647E+01 0.649E+02 0.288E+02 0.624E-01 -.244E+01 -.189E+01 0.126E-03 -.186E-03 0.173E-05
-.168E+02 0.409E+02 -.855E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 -.292E-03 0.223E-03 -.840E-04
-.892E+01 0.225E+02 0.551E+02 0.903E+01 -.232E+02 -.580E+02 -.113E+00 0.729E+00 0.298E+01 -.110E-03 0.154E-03 0.227E-03
0.246E+02 0.596E+02 -.141E+01 -.266E+02 -.616E+02 0.162E+00 0.194E+01 0.205E+01 0.125E+01 0.999E-04 0.183E-03 0.208E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.123E-03 0.201E-03 -.141E-03
0.849E+02 -.191E+02 -.258E+02 -.916E+02 0.214E+02 0.247E+02 0.674E+01 -.223E+01 0.113E+01 0.297E-03 -.647E-04 -.165E-04
-.197E+02 -.434E+02 -.780E+02 0.230E+02 0.476E+02 0.827E+02 -.338E+01 -.422E+01 -.473E+01 -.962E-04 -.130E-03 -.266E-03
-.451E+02 -.386E+02 0.670E+02 0.500E+02 0.407E+02 -.719E+02 -.479E+01 -.216E+01 0.495E+01 -.474E-03 -.162E-03 0.309E-03
-.561E+01 -.537E+02 -.597E+02 0.677E+01 0.569E+02 0.660E+02 -.115E+01 -.318E+01 -.631E+01 -.259E-03 -.255E-03 -.439E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.544E+00 -.981E-01 -.523E+01 -.432E-04 0.580E-04 0.254E-04
-.926E+02 0.163E+02 -.775E+01 0.975E+02 -.181E+02 0.690E+01 -.489E+01 0.181E+01 0.851E+00 -.409E-06 0.349E-04 -.273E-04
-.347E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.687E+01 0.289E+01 -.718E-04 -.123E-04 -.308E-04
0.163E+02 -.340E+01 -.799E+02 -.164E+02 0.241E+01 0.852E+02 0.412E-01 0.988E+00 -.528E+01 -.140E-03 0.107E-03 0.591E-05
0.465E+02 0.254E+02 0.756E+01 -.497E+02 -.290E+02 -.988E+01 0.326E+01 0.364E+01 0.232E+01 -.252E-03 0.732E-04 -.114E-03
0.424E+02 -.632E+02 -.922E+01 -.446E+02 0.680E+02 0.844E+01 0.214E+01 -.481E+01 0.782E+00 -.150E-03 0.314E-04 -.451E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.403E-04 -.828E-04 0.333E-04
0.469E+01 -.349E+02 -.733E+02 -.445E+01 0.355E+02 0.787E+02 -.235E+00 -.557E+00 -.532E+01 -.468E-04 -.226E-04 0.270E-05
0.626E+02 -.139E+02 -.406E+00 -.674E+02 0.116E+02 -.692E+00 0.474E+01 0.232E+01 0.110E+01 -.302E-04 -.176E-04 0.152E-04
-.345E+02 -.887E+02 0.866E+02 0.365E+02 0.950E+02 -.916E+02 -.200E+01 -.629E+01 0.504E+01 -.365E-04 -.522E-04 -.262E-04
-.366E+02 -.899E+02 -.713E+02 0.370E+02 0.959E+02 0.770E+02 -.344E+00 -.602E+01 -.570E+01 -.204E-04 -.403E-04 0.483E-05
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.157E+00 0.298E+01 0.890E-04 0.111E-03 -.121E-03
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 0.194E-03 0.524E-04 -.787E-04
0.384E+02 0.423E+02 -.563E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 -.273E-03 -.127E-04 -.508E-04
0.819E+01 0.472E+00 0.514E+02 -.873E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.177E-03 0.136E-03 -.128E-03
0.395E+02 -.355E+01 -.262E+02 -.418E+02 0.555E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 -.341E-03 0.162E-03 -.663E-04
0.195E+02 0.562E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 -.211E-03 -.155E-03 -.254E-04
-.272E+02 -.582E+02 -.544E+02 0.286E+02 0.651E+02 0.561E+02 -.133E+01 -.688E+01 -.165E+01 0.688E-04 0.492E-03 0.133E-03
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.610E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 0.369E-03 -.225E-03 0.108E-03
-.694E+02 0.113E+02 0.646E+02 0.745E+02 -.982E+01 -.694E+02 -.513E+01 -.153E+01 0.478E+01 0.259E-03 0.594E-04 -.238E-03
-.343E+02 0.829E+02 -.330E+02 0.363E+02 -.883E+02 0.373E+02 -.195E+01 0.541E+01 -.430E+01 0.955E-04 -.278E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.398E+02 -.589E+02 -.318E+02 0.355E-13 -.284E-12 -.256E-12 -.398E+02 0.589E+02 0.318E+02 -.168E-02 0.455E-02 -.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07674 10.58405 4.58402 -0.009143 0.000204 -0.004626
7.63355 7.97853 3.85307 -0.002828 0.000962 -0.001362
3.72767 9.15966 3.10385 -0.002440 0.001500 0.002084
19.73052 12.73489 7.60537 0.002727 0.003725 -0.001675
16.83186 11.57816 7.62411 0.003216 -0.000893 0.003857
18.23160 15.47591 7.60248 0.004020 0.005483 -0.004572
7.69320 9.84213 3.95627 0.000540 0.003590 -0.005124
4.67523 10.75298 3.37007 -0.011013 0.007287 -0.004905
10.43782 10.82745 5.09798 0.000066 0.000417 0.000970
13.11382 9.53850 5.11132 0.007162 -0.005983 -0.001990
10.86866 8.48538 6.96516 0.003837 0.005173 -0.007865
18.54636 11.45658 6.88820 -0.004719 0.003908 0.007302
19.65998 14.46740 6.93119 -0.006207 -0.007423 0.000696
19.45666 8.40454 6.83426 -0.006191 0.006942 0.004112
17.50767 6.37758 5.77700 0.001882 0.001659 -0.003050
17.35519 7.29200 8.70169 -0.002189 0.001145 0.001916
8.07001 10.50346 2.48802 0.005868 -0.016009 0.007948
8.89413 10.24626 5.01948 0.010113 0.001942 -0.005603
5.40839 11.26770 1.95418 0.007492 -0.004232 0.010063
3.61519 11.97557 3.77730 0.039871 0.000076 -0.012144
18.47912 11.62083 5.24329 0.002306 0.011378 -0.005059
19.14068 9.96245 7.25328 0.001049 -0.001125 0.003193
19.53901 14.24902 5.27406 0.001298 0.006389 -0.001981
21.08655 15.29767 7.16589 0.002115 0.016721 0.009327
11.48096 9.57056 5.72462 0.001309 0.010185 -0.005944
9.99325 9.24070 8.24589 -0.022855 -0.009795 -0.014781
13.77493 11.13262 5.20386 -0.020492 -0.006316 0.068396
18.09517 7.36146 7.10485 0.001308 -0.002098 -0.007187
18.40955 7.66858 10.00679 0.007037 -0.022297 0.002626
18.55762 5.12264 5.21699 0.008320 0.027612 -0.030082
5.72646 10.01250 5.46093 0.005316 0.003139 0.000335
6.31134 11.60134 4.94548 0.004199 -0.003050 -0.003059
7.30535 10.90880 2.02782 -0.006502 -0.001279 -0.002389
7.47871 7.51857 4.84069 -0.002729 0.000154 -0.003852
8.58527 7.59840 3.45157 -0.002569 -0.006752 -0.000370
6.83001 7.63836 3.18209 0.000580 -0.006065 0.002075
2.93221 9.28446 2.35295 0.002522 0.002716 0.002157
3.26099 8.80590 4.03675 -0.002016 0.000750 -0.000507
4.39875 8.36245 2.74973 -0.003879 -0.000114 0.001101
4.85405 11.73265 1.30813 -0.010829 0.007674 -0.008635
2.76353 11.72715 4.16571 -0.028041 -0.011552 0.013888
10.93029 11.22905 3.75017 0.000526 -0.002876 0.008912
10.40240 12.00474 6.01433 -0.003225 -0.007181 -0.004837
13.83235 8.48742 5.89848 -0.001888 0.005265 -0.003505
13.17549 9.19168 3.65890 -0.000465 0.004139 0.009055
9.92496 7.50295 6.35950 -0.001498 -0.002686 -0.001702
12.05285 7.80028 7.55321 0.002901 -0.002870 0.004023
9.04426 9.56952 8.08011 0.013219 -0.007147 0.001977
10.47221 9.85006 8.90491 0.002218 0.011779 0.009998
14.45888 11.43109 4.51305 0.026962 0.011486 -0.018328
13.94980 11.57680 6.10377 -0.000551 -0.020045 -0.046592
19.60796 12.76501 8.70168 0.003248 0.005303 0.002344
20.75288 12.36068 7.41722 -0.001470 0.001956 0.000023
18.84681 12.46839 4.91421 -0.002965 -0.014155 0.008688
16.83403 11.38076 8.70672 0.002389 0.001171 -0.000738
16.16949 10.83887 7.14798 0.003176 -0.002427 0.001161
16.39773 12.57675 7.46033 0.000959 -0.000732 -0.002325
18.20911 16.48480 7.16228 -0.003481 0.001403 -0.001044
18.29457 15.58625 8.69670 0.002938 0.000104 -0.004456
17.26904 14.99304 7.37627 -0.000598 0.001603 -0.001706
19.77423 14.99902 4.70501 0.003341 -0.004536 0.001254
21.09769 15.99579 7.83817 -0.001053 -0.003445 -0.003022
19.80164 8.30306 5.38299 0.003310 0.001461 -0.000493
20.63157 7.99543 7.65616 0.003017 -0.001644 0.004263
16.25425 5.73796 6.26949 -0.002049 0.004988 0.002466
17.26310 7.23364 4.58242 0.001118 0.002961 0.003235
16.23708 8.27755 8.79527 -0.003675 -0.006227 0.000789
16.84117 5.90263 8.87613 0.003982 -0.007079 -0.000075
18.60709 8.64077 10.22808 0.001239 0.016917 0.002700
19.22144 7.08769 10.20325 -0.009801 0.008303 -0.000576
19.29521 5.34335 4.55102 -0.022389 -0.005883 0.014171
18.84299 4.36516 5.83291 0.001057 -0.015655 0.009060
-----------------------------------------------------------------------------------
total drift: -0.002633 -0.029634 -0.003892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5142286535 eV
energy without entropy= -383.5642420864 energy(sigma->0) = -383.53089980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.963 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 752.088
User time (sec): 658.867
System time (sec): 93.221
Elapsed time (sec): 753.859
Maximum memory used (kb): 1305012.
Average memory used (kb): N/A
Minor page faults: 405389
Major page faults: 0
Voluntary context switches: 13931