./iterations/neb0_image01_iter24_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 03:12:42
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 36 1.10 35 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 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 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- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 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- 71 1.02 72 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 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 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 0.495- 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 0.476- 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 0.522- 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 0.306- 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)
0.202518070 0.529206490 0.305637870
0.254470150 0.398999470 0.256840140
0.124262590 0.457972300 0.206920090
0.657679240 0.636680010 0.507012550
0.561071390 0.578919360 0.508228470
0.607735440 0.773773910 0.506879220
0.256429170 0.492174020 0.263811690
0.155819640 0.537659410 0.224654750
0.347913880 0.541373820 0.339878160
0.437103300 0.476926240 0.340719910
0.362286950 0.424290670 0.464304220
0.618197970 0.572815950 0.459150130
0.655314460 0.723312310 0.462115580
0.648537090 0.420216800 0.455554590
0.583600810 0.318826250 0.385110190
0.578502010 0.364642720 0.580107270
0.269018570 0.525275300 0.166002670
0.296455170 0.512368280 0.334701420
0.180311840 0.563418090 0.130329370
0.120500450 0.598797510 0.251695360
0.615964230 0.581060850 0.349486010
0.637968310 0.498084550 0.483479980
0.651186540 0.712481450 0.351631650
0.702894460 0.764765740 0.477778810
0.382677010 0.478523060 0.381580600
0.333120470 0.462057400 0.549707100
0.459100850 0.556637890 0.346942440
0.603172310 0.368030580 0.473620670
0.613677900 0.383419380 0.667085280
0.618626730 0.256119960 0.347795940
0.190888860 0.500586490 0.364091200
0.210366300 0.580047670 0.329771820
0.243509570 0.545438470 0.135236430
0.249313450 0.375987170 0.322665210
0.286189810 0.379954570 0.230084160
0.227690550 0.381923610 0.212147290
0.097747960 0.464187300 0.156863890
0.108724200 0.440253220 0.269114170
0.146660440 0.418149370 0.183310790
0.161815870 0.586612990 0.087201420
0.092093390 0.586417640 0.277693010
0.364311010 0.561410790 0.250018810
0.346763660 0.600237840 0.400945680
0.461082850 0.424452600 0.393246960
0.439187950 0.459598880 0.243926050
0.330806890 0.375142890 0.424027760
0.401747800 0.390023910 0.503588420
0.301506760 0.478540910 0.538759150
0.349105450 0.492497360 0.593698980
0.481943680 0.571586980 0.300878110
0.464951450 0.578831670 0.406823680
0.653578200 0.638204700 0.580102670
0.691754370 0.617944450 0.494539340
0.628220970 0.623433740 0.327610670
0.561184170 0.569008070 0.580385330
0.538990150 0.541975290 0.476446070
0.546619910 0.628867180 0.497340700
0.606980980 0.824193970 0.477489940
0.609803890 0.779282390 0.579824150
0.575666170 0.749612230 0.491722610
0.659095730 0.749942690 0.313697380
0.703277990 0.799731490 0.522486240
0.660047230 0.415126960 0.358796710
0.687709350 0.399775860 0.510355380
0.541822720 0.286827610 0.417960200
0.575444430 0.361645670 0.305510860
0.541269340 0.413988110 0.586321840
0.561330780 0.295190900 0.591776040
0.620267480 0.432033900 0.681936460
0.640719320 0.354370220 0.680188280
0.643217120 0.267158080 0.303489550
0.628152680 0.218277370 0.388972560
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)
0.20251807 0.52920649 0.30563787
0.25447015 0.39899947 0.25684014
0.12426259 0.45797230 0.20692009
0.65767924 0.63668001 0.50701255
0.56107139 0.57891936 0.50822847
0.60773544 0.77377391 0.50687922
0.25642917 0.49217402 0.26381169
0.15581964 0.53765941 0.22465475
0.34791388 0.54137382 0.33987816
0.43710330 0.47692624 0.34071991
0.36228695 0.42429067 0.46430422
0.61819797 0.57281595 0.45915013
0.65531446 0.72331231 0.46211558
0.64853709 0.42021680 0.45555459
0.58360081 0.31882625 0.38511019
0.57850201 0.36464272 0.58010727
0.26901857 0.52527530 0.16600267
0.29645517 0.51236828 0.33470142
0.18031184 0.56341809 0.13032937
0.12050045 0.59879751 0.25169536
0.61596423 0.58106085 0.34948601
0.63796831 0.49808455 0.48347998
0.65118654 0.71248145 0.35163165
0.70289446 0.76476574 0.47777881
0.38267701 0.47852306 0.38158060
0.33312047 0.46205740 0.54970710
0.45910085 0.55663789 0.34694244
0.60317231 0.36803058 0.47362067
0.61367790 0.38341938 0.66708528
0.61862673 0.25611996 0.34779594
0.19088886 0.50058649 0.36409120
0.21036630 0.58004767 0.32977182
0.24350957 0.54543847 0.13523643
0.24931345 0.37598717 0.32266521
0.28618981 0.37995457 0.23008416
0.22769055 0.38192361 0.21214729
0.09774796 0.46418730 0.15686389
0.10872420 0.44025322 0.26911417
0.14666044 0.41814937 0.18331079
0.16181587 0.58661299 0.08720142
0.09209339 0.58641764 0.27769301
0.36431101 0.56141079 0.25001881
0.34676366 0.60023784 0.40094568
0.46108285 0.42445260 0.39324696
0.43918795 0.45959888 0.24392605
0.33080689 0.37514289 0.42402776
0.40174780 0.39002391 0.50358842
0.30150676 0.47854091 0.53875915
0.34910545 0.49249736 0.59369898
0.48194368 0.57158698 0.30087811
0.46495145 0.57883167 0.40682368
0.65357820 0.63820470 0.58010267
0.69175437 0.61794445 0.49453934
0.62822097 0.62343374 0.32761067
0.56118417 0.56900807 0.58038533
0.53899015 0.54197529 0.47644607
0.54661991 0.62886718 0.49734070
0.60698098 0.82419397 0.47748994
0.60980389 0.77928239 0.57982415
0.57566617 0.74961223 0.49172261
0.65909573 0.74994269 0.31369738
0.70327799 0.79973149 0.52248624
0.66004723 0.41512696 0.35879671
0.68770935 0.39977586 0.51035538
0.54182272 0.28682761 0.41796020
0.57544443 0.36164567 0.30551086
0.54126934 0.41398811 0.58632184
0.56133078 0.29519090 0.59177604
0.62026748 0.43203390 0.68193646
0.64071932 0.35437022 0.68018828
0.64321712 0.26715808 0.30348955
0.62815268 0.21827737 0.38897256
position of ions in cartesian coordinates (Angst):
6.07554210 10.58412980 4.58456805
7.63410450 7.97998940 3.85260210
3.72787770 9.15944600 3.10380135
19.73037720 12.73360020 7.60518825
16.83214170 11.57838720 7.62342705
18.23206320 15.47547820 7.60318830
7.69287510 9.84348040 3.95717535
4.67458920 10.75318820 3.36982125
10.43741640 10.82747640 5.09817240
13.11309900 9.53852480 5.11079865
10.86860850 8.48581340 6.96456330
18.54593910 11.45631900 6.88725195
19.65943380 14.46624620 6.93173370
19.45611270 8.40433600 6.83331885
17.50802430 6.37652500 5.77665285
17.35506030 7.29285440 8.70160905
8.07055710 10.50550600 2.49004005
8.89365510 10.24736560 5.02052130
5.40935520 11.26836180 1.95494055
3.61501350 11.97595020 3.77543040
18.47892690 11.62121700 5.24229015
19.13904930 9.96169100 7.25219970
19.53559620 14.24962900 5.27447475
21.08683380 15.29531480 7.16668215
11.48031030 9.57046120 5.72370900
9.99361410 9.24114800 8.24560650
13.77302550 11.13275780 5.20413660
18.09516930 7.36061160 7.10431005
18.41033700 7.66838760 10.00627920
18.55880190 5.12239920 5.21693910
5.72666580 10.01172980 5.46136800
6.31098900 11.60095340 4.94657730
7.30528710 10.90876940 2.02854645
7.47940350 7.51974340 4.83997815
8.58569430 7.59909140 3.45126240
6.83071650 7.63847220 3.18220935
2.93243880 9.28374600 2.35295835
3.26172600 8.80506440 4.03671255
4.39981320 8.36298740 2.74966185
4.85447610 11.73225980 1.30802130
2.76280170 11.72835280 4.16539515
10.92933030 11.22821580 3.75028215
10.40290980 12.00475680 6.01418520
13.83248550 8.48905200 5.89870440
13.17563850 9.19197760 3.65889075
9.92420670 7.50285780 6.36041640
12.05243400 7.80047820 7.55382630
9.04520280 9.57081820 8.08138725
10.47316350 9.84994720 8.90548470
14.45831040 11.43173960 4.51317165
13.94854350 11.57663340 6.10235520
19.60734600 12.76409400 8.70154005
20.75263110 12.35888900 7.41809010
18.84662910 12.46867480 4.91416005
16.83552510 11.38016140 8.70577995
16.16970450 10.83950580 7.14669105
16.39859730 12.57734360 7.46011050
18.20942940 16.48387940 7.16234910
18.29411670 15.58564780 8.69736225
17.26998510 14.99224460 7.37583915
19.77287190 14.99885380 4.70546070
21.09833970 15.99462980 7.83729360
19.80141690 8.30253920 5.38195065
20.63128050 7.99551720 7.65533070
16.25468160 5.73655220 6.26940300
17.26333290 7.23291340 4.58266290
16.23808020 8.27976220 8.79482760
16.83992340 5.90381800 8.87664060
18.60802440 8.64067800 10.22904690
19.22157960 7.08740440 10.20282420
19.29651360 5.34316160 4.55234325
18.84458040 4.36554740 5.83458840
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 1420 (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) : 0.1447253E+04 (-0.4419354E+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 = 13800.49652281
-Hartree energ DENC = -19319.15448023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72348858
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02374457
eigenvalues EBANDS = -1103.68598338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.25324454 eV
energy without entropy = 1447.22949997 energy(sigma->0) = 1447.24532969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223106E+04 (-0.1145957E+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 = 13800.49652281
-Hartree energ DENC = -19319.15448023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72348858
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03569822
eigenvalues EBANDS = -2326.80403937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14714221 eV
energy without entropy = 224.11144399 energy(sigma->0) = 224.13524280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872364E+03 (-0.5838009E+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 = 13800.49652281
-Hartree energ DENC = -19319.15448023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72348858
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03443134
eigenvalues EBANDS = -2914.03917172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08925703 eV
energy without entropy = -363.12368837 energy(sigma->0) = -363.10073414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042920E+02 (-0.7015381E+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 = 13800.49652281
-Hartree energ DENC = -19319.15448023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72348858
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920150
eigenvalues EBANDS = -2984.47313936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51845450 eV
energy without entropy = -433.55765601 energy(sigma->0) = -433.53152167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572192E+01 (-0.1569695E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2865980 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -19319.15448023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72348858
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939491
eigenvalues EBANDS = -2986.04552436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09064609 eV
energy without entropy = -435.13004101 energy(sigma->0) = -435.10377773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598783E+02 (-0.1480776E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3925962 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -19747.97922898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03897533
PAW double counting = 10121.64791647 -9976.15678591
entropy T*S EENTRO = 0.04834639
eigenvalues EBANDS = -2531.44026588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10281418 eV
energy without entropy = -389.15116057 energy(sigma->0) = -389.11892964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472944E+01 (-0.1354457E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0998155 magnetization
Broyden mixing:
rms(total) = 0.10402E+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= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -19890.80782801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25913424
PAW double counting = 15014.74494751 -14869.97425149
entropy T*S EENTRO = 0.02798472
eigenvalues EBANDS = -2392.61808601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62987064 eV
energy without entropy = -385.65785536 energy(sigma->0) = -385.63919888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477596E+01 (-0.2118635E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1965112 magnetization
Broyden mixing:
rms(total) = 0.43290E+00 rms(broyden)= 0.43282E+00
rms(prec ) = 0.45250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2740 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -19963.93213170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24781090
PAW double counting = 17230.02433605 -17085.46331747
entropy T*S EENTRO = 0.03993526
eigenvalues EBANDS = -2321.80713632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15227487 eV
energy without entropy = -384.19221013 energy(sigma->0) = -384.16558663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422617E+00 (-0.1734156E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1679172 magnetization
Broyden mixing:
rms(total) = 0.13718E+00 rms(broyden)= 0.13702E+00
rms(prec ) = 0.15575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2904 1.0815 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20046.77441307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45739754
PAW double counting = 18916.47730657 -18772.22566724
entropy T*S EENTRO = 0.02367762
eigenvalues EBANDS = -2242.30654298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61001315 eV
energy without entropy = -383.63369077 energy(sigma->0) = -383.61790569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6979528E-01 (-0.2870475E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1601269 magnetization
Broyden mixing:
rms(total) = 0.10501E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.3094 1.0827 1.0387 0.7592 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20062.93613761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87547144
PAW double counting = 18976.05740999 -18831.77511319
entropy T*S EENTRO = 0.03441129
eigenvalues EBANDS = -2226.53448819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54021787 eV
energy without entropy = -383.57462916 energy(sigma->0) = -383.55168830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2058755E-01 (-0.2877479E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1554290 magnetization
Broyden mixing:
rms(total) = 0.99454E-01 rms(broyden)= 0.99254E-01
rms(prec ) = 0.11696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2474 1.3251 1.0917 1.0917 0.9091 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20071.96034657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08357721
PAW double counting = 18999.93410148 -18855.62790263
entropy T*S EENTRO = 0.03940464
eigenvalues EBANDS = -2217.72669286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51963032 eV
energy without entropy = -383.55903496 energy(sigma->0) = -383.53276520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2651902E-01 (-0.2266977E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1591450 magnetization
Broyden mixing:
rms(total) = 0.91554E-01 rms(broyden)= 0.91284E-01
rms(prec ) = 0.10507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.0989 1.8338 1.0620 1.0620 0.7354 0.7354 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20086.43711568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30562415
PAW double counting = 18982.11460975 -18837.75073926
entropy T*S EENTRO = 0.04566513
eigenvalues EBANDS = -2203.50938380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49311130 eV
energy without entropy = -383.53877643 energy(sigma->0) = -383.50833301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1628645E-01 (-0.1787848E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1542248 magnetization
Broyden mixing:
rms(total) = 0.67759E-01 rms(broyden)= 0.67466E-01
rms(prec ) = 0.80561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
2.1390 2.1390 1.0971 1.0971 0.7491 0.7491 0.4410 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20096.11774714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48640188
PAW double counting = 18974.59605255 -18830.20984732
entropy T*S EENTRO = 0.04574459
eigenvalues EBANDS = -2194.01565781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47682485 eV
energy without entropy = -383.52256944 energy(sigma->0) = -383.49207305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1236602E-01 (-0.2154462E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1526060 magnetization
Broyden mixing:
rms(total) = 0.32860E-01 rms(broyden)= 0.32658E-01
rms(prec ) = 0.43709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.6258 2.6258 1.1015 1.1015 0.8960 0.8960 0.8692 0.3975 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20108.51019627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69346610
PAW double counting = 18968.39197403 -18823.97796659
entropy T*S EENTRO = 0.04390502
eigenvalues EBANDS = -2181.84386952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46445883 eV
energy without entropy = -383.50836385 energy(sigma->0) = -383.47909384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2544809E-02 (-0.1298272E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1503530 magnetization
Broyden mixing:
rms(total) = 0.19305E-01 rms(broyden)= 0.19261E-01
rms(prec ) = 0.26750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.9519 2.6042 1.1446 1.1446 1.0842 0.9267 0.9267 0.6067 0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20127.14824373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96548651
PAW double counting = 18944.99738886 -18800.54661348
entropy T*S EENTRO = 0.04529997
eigenvalues EBANDS = -2163.51346056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46191402 eV
energy without entropy = -383.50721400 energy(sigma->0) = -383.47701401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6232515E-02 (-0.6325601E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487917 magnetization
Broyden mixing:
rms(total) = 0.19377E-01 rms(broyden)= 0.19362E-01
rms(prec ) = 0.24634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.4210 2.5498 1.2054 1.2054 0.9923 0.9923 0.9638 0.7628 0.7628 0.4029
0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20135.06475091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04847302
PAW double counting = 18930.09687283 -18785.63994695
entropy T*S EENTRO = 0.04760579
eigenvalues EBANDS = -2155.69462872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46814654 eV
energy without entropy = -383.51575233 energy(sigma->0) = -383.48401514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7854410E-02 (-0.2990023E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1484278 magnetization
Broyden mixing:
rms(total) = 0.17195E-01 rms(broyden)= 0.17132E-01
rms(prec ) = 0.20928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
3.6283 2.5272 1.2630 1.2630 1.1610 1.0198 1.0198 0.7392 0.7392 0.6324
0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20142.29334700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09822842
PAW double counting = 18912.42554216 -18767.96035343
entropy T*S EENTRO = 0.05022709
eigenvalues EBANDS = -2148.53452658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47600095 eV
energy without entropy = -383.52622803 energy(sigma->0) = -383.49274331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6258606E-02 (-0.2793763E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1479003 magnetization
Broyden mixing:
rms(total) = 0.12216E-01 rms(broyden)= 0.12200E-01
rms(prec ) = 0.15150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
3.8110 2.5568 1.7209 1.3642 1.0872 1.0872 0.9996 0.9996 0.8120 0.8120
0.6003 0.4060 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20146.23582959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12463666
PAW double counting = 18909.87397506 -18765.40928443
entropy T*S EENTRO = 0.05077372
eigenvalues EBANDS = -2144.62475937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48225955 eV
energy without entropy = -383.53303327 energy(sigma->0) = -383.49918413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8412063E-02 (-0.3205701E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1480985 magnetization
Broyden mixing:
rms(total) = 0.14249E-01 rms(broyden)= 0.14216E-01
rms(prec ) = 0.15920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
4.0243 2.4935 1.7643 0.8358 0.8358 1.1544 1.1544 0.9904 0.9904 0.8611
0.8611 0.6305 0.4062 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20149.87739331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13583906
PAW double counting = 18910.86348343 -18766.39872662
entropy T*S EENTRO = 0.04935811
eigenvalues EBANDS = -2141.00146069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49067162 eV
energy without entropy = -383.54002972 energy(sigma->0) = -383.50712432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1259279E-03 (-0.2978736E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1483347 magnetization
Broyden mixing:
rms(total) = 0.95778E-02 rms(broyden)= 0.95461E-02
rms(prec ) = 0.11580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
4.6308 2.4627 2.4627 1.0071 1.0071 1.1200 1.1200 1.1075 0.8364 0.8364
0.7966 0.7966 0.4060 0.4060 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20150.56169289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14566659
PAW double counting = 18909.33960973 -18764.87382839
entropy T*S EENTRO = 0.05054098
eigenvalues EBANDS = -2140.32907012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49054569 eV
energy without entropy = -383.54108667 energy(sigma->0) = -383.50739268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7374614E-02 (-0.6625875E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479458 magnetization
Broyden mixing:
rms(total) = 0.77791E-02 rms(broyden)= 0.77745E-02
rms(prec ) = 0.90114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
5.3308 2.6633 2.3626 1.2676 1.2676 1.3350 0.7779 0.7779 1.0006 1.0006
0.8848 0.8848 0.4063 0.4063 0.6426 0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20153.77504842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15707167
PAW double counting = 18911.57445030 -18767.10896923
entropy T*S EENTRO = 0.05015946
eigenvalues EBANDS = -2137.13381250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49792030 eV
energy without entropy = -383.54807976 energy(sigma->0) = -383.51464012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4482392E-02 (-0.5846002E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479250 magnetization
Broyden mixing:
rms(total) = 0.44609E-02 rms(broyden)= 0.44314E-02
rms(prec ) = 0.52956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
5.7015 2.7393 2.3824 1.3631 1.3631 1.3271 1.0528 1.0528 0.8040 0.8040
0.8617 0.8617 0.6288 0.6288 0.4062 0.4062 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20155.15393125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15599561
PAW double counting = 18911.67043385 -18767.20399237
entropy T*S EENTRO = 0.04985353
eigenvalues EBANDS = -2135.75899047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50240269 eV
energy without entropy = -383.55225622 energy(sigma->0) = -383.51902054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3509816E-02 (-0.1955040E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478016 magnetization
Broyden mixing:
rms(total) = 0.40095E-02 rms(broyden)= 0.40052E-02
rms(prec ) = 0.46002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
6.3491 3.0334 2.5216 1.7455 1.2463 1.2463 1.2048 1.2048 0.7725 0.7725
1.0322 0.8967 0.8967 0.4063 0.4063 0.6236 0.6236 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20155.90774758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15390296
PAW double counting = 18913.74509546 -18769.27855905
entropy T*S EENTRO = 0.04987940
eigenvalues EBANDS = -2135.00671211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50591251 eV
energy without entropy = -383.55579191 energy(sigma->0) = -383.52253898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4006450E-02 (-0.2200086E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478795 magnetization
Broyden mixing:
rms(total) = 0.38987E-02 rms(broyden)= 0.38888E-02
rms(prec ) = 0.43310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
7.2296 3.3570 2.2359 2.2359 1.2830 1.2830 1.2712 1.0689 1.0689 0.7728
0.7728 0.8801 0.8801 0.4063 0.4063 0.6695 0.6695 0.6871 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20156.65021620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14961299
PAW double counting = 18917.51634531 -18773.04906049
entropy T*S EENTRO = 0.04986230
eigenvalues EBANDS = -2134.26469128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50991896 eV
energy without entropy = -383.55978126 energy(sigma->0) = -383.52653973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1352992E-02 (-0.7228699E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478824 magnetization
Broyden mixing:
rms(total) = 0.23981E-02 rms(broyden)= 0.23926E-02
rms(prec ) = 0.26821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
7.5235 3.4367 2.3088 2.3088 1.3219 1.3219 1.2079 1.0992 1.0734 0.8080
0.8080 0.8331 0.8331 0.8363 0.8363 0.6611 0.6611 0.4063 0.4063 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20156.93397345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14670446
PAW double counting = 18916.75932230 -18772.29139148
entropy T*S EENTRO = 0.04986962
eigenvalues EBANDS = -2133.98003181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51127195 eV
energy without entropy = -383.56114157 energy(sigma->0) = -383.52789516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8098229E-03 (-0.5953435E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478424 magnetization
Broyden mixing:
rms(total) = 0.12932E-02 rms(broyden)= 0.12867E-02
rms(prec ) = 0.14856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.6289 3.8878 2.3578 2.3578 1.4847 1.4847 1.1861 1.1861 0.8035 0.8035
1.0096 0.8697 0.8697 0.9425 0.9425 0.7702 0.7004 0.7004 0.4063 0.4063
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.01596127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14552567
PAW double counting = 18916.25821859 -18771.79010472
entropy T*S EENTRO = 0.05003372
eigenvalues EBANDS = -2133.89802217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51208178 eV
energy without entropy = -383.56211550 energy(sigma->0) = -383.52875968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1042987E-02 (-0.5173307E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1477446 magnetization
Broyden mixing:
rms(total) = 0.15366E-02 rms(broyden)= 0.15337E-02
rms(prec ) = 0.16848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
7.9425 4.3687 2.4123 2.4123 2.2027 1.2654 1.2654 1.2409 0.8236 0.8236
1.0731 1.0731 0.8100 0.8100 0.9009 0.9009 0.4063 0.4063 0.6788 0.6788
0.7127 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.05041252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14348061
PAW double counting = 18916.85044099 -18772.38259699
entropy T*S EENTRO = 0.05004321
eigenvalues EBANDS = -2133.86230845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51312476 eV
energy without entropy = -383.56316797 energy(sigma->0) = -383.52980583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4605580E-03 (-0.2441722E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476973 magnetization
Broyden mixing:
rms(total) = 0.86147E-03 rms(broyden)= 0.85837E-03
rms(prec ) = 0.95024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
8.1022 4.8883 2.5333 2.5333 1.5884 1.5884 1.3290 1.3290 1.0915 0.9885
0.9885 0.8193 0.8193 0.8531 0.8531 0.8986 0.8075 0.8075 0.4063 0.4063
0.6762 0.6762 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.10429958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14278543
PAW double counting = 18916.53226170 -18772.06448500
entropy T*S EENTRO = 0.04998152
eigenvalues EBANDS = -2133.80805781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51358532 eV
energy without entropy = -383.56356685 energy(sigma->0) = -383.53024583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1710412E-03 (-0.8223850E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1477326 magnetization
Broyden mixing:
rms(total) = 0.46968E-03 rms(broyden)= 0.46580E-03
rms(prec ) = 0.53133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
8.1969 5.0627 2.6564 2.6564 1.9458 1.9458 1.3392 1.3392 0.8187 0.8187
1.0034 1.0034 0.8266 0.8266 0.9650 0.9650 0.8712 0.8712 0.8430 0.4063
0.4063 0.6860 0.6860 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.12116338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14238480
PAW double counting = 18916.46596203 -18771.99816211
entropy T*S EENTRO = 0.04998538
eigenvalues EBANDS = -2133.79099149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51375636 eV
energy without entropy = -383.56374174 energy(sigma->0) = -383.53041815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1466547E-03 (-0.5373351E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1477505 magnetization
Broyden mixing:
rms(total) = 0.19035E-03 rms(broyden)= 0.18947E-03
rms(prec ) = 0.22739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
8.3931 5.4574 3.1345 2.5404 2.0184 2.0184 1.3177 1.3177 1.0294 1.0294
0.8185 0.8185 1.0649 1.0649 0.8284 0.8284 0.8583 0.8583 0.8607 0.8607
0.4063 0.4063 0.6880 0.6880 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.16206420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14263276
PAW double counting = 18916.03785057 -18771.57014443
entropy T*S EENTRO = 0.04999336
eigenvalues EBANDS = -2133.75039949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390302 eV
energy without entropy = -383.56389637 energy(sigma->0) = -383.53056747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6660922E-04 (-0.2746942E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1477548 magnetization
Broyden mixing:
rms(total) = 0.21636E-03 rms(broyden)= 0.21605E-03
rms(prec ) = 0.24139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
8.4961 5.7290 3.2782 2.3367 2.3367 1.5886 1.5886 1.4738 1.1568 1.1568
1.0439 1.0439 1.0525 1.0525 0.8186 0.8186 0.8124 0.8124 0.8419 0.8419
0.4063 0.4063 0.7970 0.6857 0.6857 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.17461015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14266696
PAW double counting = 18915.93920833 -18771.47149809
entropy T*S EENTRO = 0.04999736
eigenvalues EBANDS = -2133.73796245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51396963 eV
energy without entropy = -383.56396699 energy(sigma->0) = -383.53063541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3066426E-04 (-0.1227524E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1477534 magnetization
Broyden mixing:
rms(total) = 0.14380E-03 rms(broyden)= 0.14363E-03
rms(prec ) = 0.16302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
8.6850 6.1600 3.5272 2.3715 2.3715 1.9217 1.4809 1.4809 1.5311 1.1597
1.1597 1.0592 1.0592 0.8193 0.8193 1.0734 0.8221 0.8221 0.4063 0.4063
0.8512 0.8512 0.8229 0.8229 0.6869 0.6869 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.18109487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14270452
PAW double counting = 18916.09488765 -18771.62712908
entropy T*S EENTRO = 0.04998882
eigenvalues EBANDS = -2133.73158574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51400029 eV
energy without entropy = -383.56398911 energy(sigma->0) = -383.53066323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2741540E-04 (-0.1183452E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1477538 magnetization
Broyden mixing:
rms(total) = 0.11523E-03 rms(broyden)= 0.11492E-03
rms(prec ) = 0.13013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.7540 6.2880 3.7385 2.5320 2.3230 2.3230 1.5283 1.5283 1.1994 1.1994
1.0779 1.0779 0.8191 0.8191 1.1559 1.1559 0.8199 0.8199 0.4063 0.4063
0.8944 0.8944 0.9220 0.8334 0.8334 0.6882 0.6882 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.18517474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14265475
PAW double counting = 18916.16075949 -18771.69298882
entropy T*S EENTRO = 0.04999479
eigenvalues EBANDS = -2133.72750158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51402771 eV
energy without entropy = -383.56402249 energy(sigma->0) = -383.53069263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7986810E-05 (-0.3940325E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1477538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.49652281
-Hartree energ DENC = -20157.18854314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14265241
PAW double counting = 18916.11895230 -18771.65120362
entropy T*S EENTRO = 0.04999485
eigenvalues EBANDS = -2133.72411689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51403569 eV
energy without entropy = -383.56403054 energy(sigma->0) = -383.53070064
--------------------------------------------------------------------------------------------------------
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 -57.5916 2 -57.4300 3 -57.9724 4 -57.6496 5 -57.5664
6 -58.0262 7 -93.0744 8 -93.5278 9 -93.0589 10 -92.7942
11 -92.7822 12 -93.1761 13 -93.5771 14 -93.1392 15 -92.8335
16 -92.8014 17 -79.3760 18 -79.7197 19 -80.4377 20 -80.2502
21 -79.4976 22 -79.8101 23 -80.5019 24 -80.2957 25 -71.9840
26 -72.2368 27 -72.2551 28 -71.9486 29 -72.1625 30 -72.3424
31 -41.7078 32 -41.6144 33 -43.4184 34 -41.2265 35 -41.1820
36 -41.2861 37 -41.7693 38 -41.8042 39 -41.7404 40 -44.7584
41 -44.6898 42 -39.7624 43 -39.7340 44 -39.6979 45 -39.7706
46 -39.7293 47 -39.8119 48 -42.9299 49 -42.9441 50 -42.9193
51 -42.9718 52 -41.7661 53 -41.6782 54 -43.5370 55 -41.3707
56 -41.3067 57 -41.4452 58 -41.8221 59 -41.8511 60 -41.7987
61 -44.8247 62 -44.7403 63 -39.9202 64 -39.8495 65 -39.8561
66 -39.8374 67 -39.7493 68 -39.8074 69 -42.9172 70 -42.9255
71 -43.0490 72 -43.0609
E-fermi : -5.1936 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0642 2.00000
2 -25.0119 2.00000
3 -24.5136 2.00000
4 -24.4552 2.00000
5 -24.1530 2.00000
6 -24.0693 2.00000
7 -23.6440 2.00000
8 -23.5371 2.00000
9 -20.5266 2.00000
10 -20.5121 2.00000
11 -20.3423 2.00000
12 -20.3253 2.00000
13 -19.5581 2.00000
14 -19.5426 2.00000
15 -17.2963 2.00000
16 -17.2340 2.00000
17 -16.7993 2.00000
18 -16.7062 2.00000
19 -16.3917 2.00000
20 -16.2822 2.00000
21 -13.7141 2.00000
22 -13.5978 2.00000
23 -13.3721 2.00000
24 -13.2360 2.00000
25 -12.8128 2.00000
26 -12.7714 2.00000
27 -12.5634 2.00000
28 -12.5170 2.00000
29 -12.2681 2.00000
30 -12.1425 2.00000
31 -11.7058 2.00000
32 -11.6298 2.00000
33 -11.4546 2.00000
34 -11.3604 2.00000
35 -11.3186 2.00000
36 -11.3116 2.00000
37 -10.5641 2.00000
38 -10.5218 2.00000
39 -10.2444 2.00000
40 -10.1814 2.00000
41 -10.0076 2.00000
42 -9.9303 2.00000
43 -9.8543 2.00000
44 -9.7897 2.00000
45 -9.6608 2.00000
46 -9.6305 2.00000
47 -9.5591 2.00000
48 -9.4868 2.00000
49 -9.4582 2.00000
50 -9.3902 2.00000
51 -9.2725 2.00000
52 -9.1707 2.00000
53 -9.1599 2.00000
54 -9.0992 2.00000
55 -9.0862 2.00000
56 -8.9519 2.00000
57 -8.8005 2.00000
58 -8.7269 2.00000
59 -8.6494 2.00000
60 -8.6365 2.00000
61 -8.4759 2.00000
62 -8.4510 2.00000
63 -8.2267 2.00000
64 -8.1977 2.00000
65 -8.1041 2.00000
66 -8.0789 2.00000
67 -7.9334 2.00000
68 -7.9288 2.00000
69 -7.8585 2.00000
70 -7.7967 2.00000
71 -7.5342 2.00000
72 -7.4722 2.00000
73 -7.4298 2.00000
74 -7.3559 2.00000
75 -7.1992 2.00000
76 -7.1036 2.00000
77 -7.0778 2.00000
78 -7.0460 2.00000
79 -6.8769 2.00000
80 -6.8610 2.00000
81 -6.7681 2.00000
82 -6.7365 2.00000
83 -6.7066 2.00000
84 -6.5726 2.00000
85 -6.1000 2.00000
86 -6.0442 2.00000
87 -5.9610 2.00000
88 -5.9006 2.00001
89 -5.4032 2.05882
90 -5.4012 2.05721
91 -5.3512 1.97380
92 -5.3310 1.91016
93 -0.8346 -0.00000
94 -0.7694 -0.00000
95 -0.3732 -0.00000
96 -0.3474 -0.00000
97 -0.2080 -0.00000
98 -0.1102 -0.00000
99 -0.0660 -0.00000
100 -0.0436 -0.00000
101 0.1393 0.00000
102 0.2362 0.00000
103 0.2838 0.00000
104 0.3336 0.00000
105 0.3715 0.00000
106 0.4069 0.00000
107 0.5091 0.00000
108 0.5214 0.00000
109 0.5408 0.00000
110 0.5973 0.00000
111 0.6348 0.00000
112 0.6598 0.00000
113 0.6703 0.00000
114 0.6969 0.00000
115 0.7492 0.00000
116 0.7569 0.00000
117 0.7994 0.00000
118 0.8155 0.00000
119 0.8284 0.00000
120 0.8428 0.00000
121 0.9043 0.00000
122 0.9156 0.00000
123 0.9234 0.00000
124 1.0294 0.00000
125 1.0482 0.00000
126 1.0792 0.00000
127 1.0982 0.00000
128 1.1120 0.00000
129 1.1403 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 -0.001 -0.005 -0.014 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 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 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 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 5064.98602 3577.04533 5158.45229 590.55231 -452.81362 1366.15298
Hartree 7062.88566 5704.91580 7389.38764 492.07286 -379.77703 1323.23977
E(xc) -723.80879 -724.02561 -723.84691 0.27827 -0.29857 -0.11385
Local -14119.78630-11270.87380-14514.83333 -1074.67592 810.90618 -2691.20913
n-local -65.32977 -63.01685 -64.65908 0.03519 -0.27259 -1.22494
augment 10.97243 10.20833 10.07281 -0.35925 1.46893 -0.06136
Kinetic 2746.01461 2741.89029 2721.35597 -7.70819 20.73227 3.25649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3033989 -11.0937579 -11.3078636 0.1952631 -0.0544237 0.0399589
in kB -2.0122277 -1.9749075 -2.0130225 0.0347607 -0.0096885 0.0071135
external PRESSURE = -2.0000526 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.922E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.130E-03 -.329E-04 0.118E-03
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.270E+02 -.315E+00 -.303E+01 -.270E+00 0.185E-03 0.748E-05 0.501E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 0.986E-04 0.507E-04 0.269E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.938E-04 0.699E-04 -.622E-04
0.882E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.844E+02 -.285E+01 0.552E+00 0.125E+01 -.309E-03 0.149E-03 -.139E-03
0.563E+02 -.147E+03 -.630E+02 -.540E+02 0.145E+03 0.617E+02 -.222E+01 0.166E+01 0.125E+01 -.729E-04 -.127E-03 0.611E-04
0.786E+02 0.546E+02 -.172E+01 -.807E+02 -.564E+02 0.129E+00 0.217E+01 0.182E+01 0.159E+01 0.218E-03 -.283E-04 0.126E-03
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.154E+00 0.287E+01 -.164E+01 0.732E-04 -.470E-04 0.718E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.245E+01 0.118E+01 0.388E-03 -.239E-03 0.181E-03
-.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.162E+01 0.100E+01 0.871E+00 -.145E-03 0.438E-03 0.146E-03
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-.238E+02 -.478E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.174E+01 -.277E+01 -.371E+00 -.126E-03 0.160E-03 -.177E-03
-.370E+02 -.868E+02 -.564E+02 0.349E+02 0.864E+02 0.590E+02 0.205E+01 0.413E+00 -.262E+01 -.998E-04 -.454E-04 -.557E-05
-.201E+03 0.101E+03 0.502E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.148E+01 0.250E-03 0.191E-03 -.460E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.181E+01 0.333E+00 0.161E+01 -.175E-03 -.161E-03 -.327E-03
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.197E+00 -.197E+01 -.787E-03 -.101E-03 -.753E-03
-.933E+02 -.651E+02 0.260E+03 0.129E+03 0.624E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 0.259E-03 -.820E-04 0.245E-04
0.661E+02 -.555E+02 -.104E+03 -.729E+02 0.525E+02 0.121E+03 0.689E+01 0.295E+01 -.176E+02 0.471E-03 -.116E-03 0.256E-03
0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.884E+01 -.162E+01 0.159E-03 -.112E-03 -.503E-04
0.227E+03 -.228E+03 -.519E+02 -.211E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.849E+01 0.114E-03 -.947E-04 0.178E-03
-.201E+02 0.263E+02 0.288E+03 0.502E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.186E-03 0.747E-04 -.202E-03
-.193E+03 0.454E+02 -.831E+02 0.198E+03 -.436E+02 0.979E+02 -.537E+01 -.184E+01 -.148E+02 0.418E-05 0.423E-03 -.495E-03
-.798E+02 -.115E+03 0.249E+03 0.693E+02 0.826E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 -.101E-03 -.163E-03 -.134E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.464E+01 -.263E+02 0.139E+02 0.234E+02 -.170E-03 -.164E-03 0.796E-05
-.184E+02 0.484E+02 -.598E+01 0.183E+02 -.500E+02 0.635E+01 0.930E-01 0.162E+01 -.370E+00 0.316E-03 0.182E-03 0.896E-04
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.310E+01 0.949E-04 0.366E-04 -.130E-03
-.130E+02 -.120E+03 0.601E+02 -.743E+00 0.121E+03 -.647E+02 0.138E+02 -.180E+00 0.464E+01 -.665E-03 -.875E-05 -.126E-03
-.286E+02 0.124E+03 0.321E+00 0.275E+02 -.124E+03 0.104E+00 0.107E+01 0.619E+00 -.421E+00 -.167E-03 0.118E-04 -.818E-03
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.609E+01 0.273E-03 0.208E-03 -.472E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.115E+01 0.589E+01 0.488E-04 -.238E-04 -.630E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 0.240E-04 -.666E-07 0.446E-04
0.788E+01 -.737E+02 -.428E+02 -.675E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.305E-04 -.629E-05 0.393E-04
0.442E+02 -.464E+02 0.773E+02 -.503E+02 0.498E+02 -.812E+02 0.613E+01 -.336E+01 0.395E+01 0.310E-04 -.875E-05 -.177E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.477E-04 0.535E-05 0.217E-04
-.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.504E-04 -.140E-05 0.104E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.385E-04 -.101E-04 -.720E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.174E-04 0.838E-05 -.508E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.167E-04 0.146E-04 0.244E-04
0.189E+01 0.677E+02 0.277E+02 0.136E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.287E-04 0.871E-05 -.321E-05
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.987E+02 0.457E+01 -.402E+01 0.564E+01 0.821E-05 -.316E-05 -.386E-04
0.112E+03 0.322E+00 -.448E+02 -.119E+03 -.219E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 -.533E-05 -.129E-04 0.435E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.763E-04 -.408E-04 0.677E-04
0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.606E-01 -.245E+01 -.189E+01 0.634E-04 -.793E-04 0.859E-05
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 -.115E-03 0.103E-03 -.478E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 -.284E-04 0.748E-04 0.111E-03
0.246E+02 0.596E+02 -.145E+01 -.266E+02 -.616E+02 0.200E+00 0.195E+01 0.205E+01 0.125E+01 0.475E-04 0.718E-04 0.712E-05
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.404E-04 0.875E-04 -.695E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.675E+01 -.224E+01 0.112E+01 0.120E-03 -.212E-04 0.664E-06
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 -.380E-04 -.463E-04 -.109E-03
-.451E+02 -.386E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.216E+01 0.493E+01 -.242E-03 -.885E-04 0.166E-03
-.571E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.633E+01 -.121E-03 -.138E-03 -.241E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.999E-01 -.523E+01 -.286E-04 0.327E-04 0.530E-05
-.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.694E+01 -.489E+01 0.181E+01 0.846E+00 -.153E-04 0.111E-04 -.245E-04
-.348E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.689E+01 0.289E+01 -.318E-04 -.175E-04 -.224E-04
0.163E+02 -.336E+01 -.799E+02 -.163E+02 0.237E+01 0.852E+02 0.348E-01 0.993E+00 -.528E+01 -.772E-04 0.634E-04 -.671E-05
0.465E+02 0.254E+02 0.760E+01 -.497E+02 -.290E+02 -.992E+01 0.326E+01 0.364E+01 0.233E+01 -.124E-03 0.315E-04 -.657E-04
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.780E+00 -.750E-04 0.750E-05 -.216E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.175E-04 -.545E-04 0.220E-04
0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.532E+01 -.217E-04 -.220E-04 0.227E-04
0.626E+02 -.139E+02 -.377E+00 -.674E+02 0.116E+02 -.725E+00 0.474E+01 0.232E+01 0.110E+01 -.150E-04 -.257E-04 0.131E-04
-.346E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 -.138E-04 -.256E-04 -.352E-04
-.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.769E+02 -.347E+00 -.604E+01 -.570E+01 -.225E-04 -.211E-04 0.240E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.306E-04 0.161E-04 -.556E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 0.967E-04 0.886E-05 -.103E-03
0.384E+02 0.423E+02 -.571E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.982E+00 -.807E-04 -.119E-04 -.571E-04
0.821E+01 0.472E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.523E-04 0.217E-04 -.329E-04
0.395E+02 -.358E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.202E-03 0.900E-04 -.102E-03
0.196E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 -.119E-03 -.108E-03 -.100E-03
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.912E-04 0.511E-03 0.846E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.409E-03 -.266E-03 0.516E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.190E-04 -.234E-05 0.317E-04
-.343E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.194E+01 0.539E+01 -.430E+01 -.112E-04 0.338E-04 -.486E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.587E+02 -.318E+02 -.568E-13 -.298E-12 0.206E-12 -.396E+02 0.587E+02 0.318E+02 -.254E-03 0.999E-03 -.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07554 10.58413 4.58457 0.001174 -0.000573 -0.004947
7.63410 7.97999 3.85260 -0.001262 -0.007405 0.000803
3.72788 9.15945 3.10380 0.000610 0.000875 0.000665
19.73038 12.73360 7.60519 0.000247 0.006180 0.003303
16.83214 11.57839 7.62343 -0.000450 -0.000020 -0.000671
18.23206 15.47548 7.60319 -0.001058 -0.002165 -0.003415
7.69288 9.84348 3.95718 0.000334 -0.004940 -0.000172
4.67459 10.75319 3.36982 0.003112 -0.001094 0.001713
10.43742 10.82748 5.09817 0.002976 0.007374 -0.002753
13.11310 9.53852 5.11080 0.005815 -0.001710 0.003261
10.86861 8.48581 6.96456 -0.000601 -0.004490 0.002245
18.54594 11.45632 6.88725 -0.000683 0.001552 0.002783
19.65943 14.46625 6.93173 0.003907 0.001949 -0.002369
19.45611 8.40434 6.83332 -0.001146 -0.003458 0.002427
17.50802 6.37653 5.77665 -0.002623 0.002827 0.003018
17.35506 7.29285 8.70161 0.002606 -0.002154 -0.006573
8.07056 10.50551 2.49004 -0.001449 -0.003781 -0.010743
8.89366 10.24737 5.02052 0.000074 -0.002194 -0.002089
5.40936 11.26836 1.95494 -0.005983 0.001907 -0.005077
3.61501 11.97595 3.77543 -0.010752 -0.001628 0.009358
18.47893 11.62122 5.24229 -0.003018 -0.006015 0.006345
19.13905 9.96169 7.25220 0.001894 0.006379 0.003036
19.53560 14.24963 5.27447 0.005170 -0.000236 0.003080
21.08683 15.29531 7.16668 -0.000108 0.003560 -0.004137
11.48031 9.57046 5.72371 0.003544 0.000428 -0.000033
9.99361 9.24115 8.24561 0.006110 0.001527 0.006559
13.77303 11.13276 5.20414 0.012458 -0.004827 -0.023578
18.09517 7.36061 7.10431 -0.001689 0.001282 0.003200
18.41034 7.66839 10.00628 -0.004302 0.008695 0.004107
18.55880 5.12240 5.21694 -0.007196 -0.006396 0.010211
5.72667 10.01173 5.46137 0.000496 0.003011 0.001326
6.31099 11.60095 4.94658 0.000620 -0.000183 -0.002546
7.30529 10.90877 2.02855 0.002133 -0.003186 0.001411
7.47940 7.51974 4.83998 -0.002876 -0.001694 0.002171
8.58569 7.59909 3.45126 -0.003290 -0.001121 0.000226
6.83072 7.63847 3.18221 -0.002004 -0.001896 -0.001067
2.93244 9.28375 2.35296 -0.000423 0.001645 0.000178
3.26173 8.80506 4.03671 -0.002588 0.001846 -0.000310
4.39981 8.36299 2.74966 -0.004264 -0.001215 0.000233
4.85448 11.73226 1.30802 0.000898 -0.000596 0.002327
2.76280 11.72835 4.16540 0.012163 -0.000773 -0.004035
10.92933 11.22822 3.75028 0.002114 -0.000002 0.003666
10.40291 12.00476 6.01419 -0.002514 -0.004197 -0.002056
13.83249 8.48905 5.89870 -0.001665 -0.001490 -0.002158
13.17564 9.19198 3.65889 -0.000604 0.001279 0.001424
9.92421 7.50286 6.36042 0.001622 -0.000585 -0.003300
12.05243 7.80048 7.55383 0.000863 0.000026 -0.000726
9.04520 9.57082 8.08139 -0.007893 -0.003102 -0.005519
10.47316 9.84995 8.90548 -0.004508 -0.002354 -0.004147
14.45831 11.43174 4.51317 -0.007631 -0.005722 0.009734
13.94854 11.57663 6.10236 0.005548 0.004828 0.014672
19.60735 12.76409 8.70154 0.001778 0.003719 -0.000411
20.75263 12.35889 7.41809 0.001344 0.003672 -0.003073
18.84663 12.46867 4.91416 0.003077 0.002275 0.000346
16.83553 11.38016 8.70578 -0.001808 0.001249 0.001706
16.16970 10.83951 7.14669 0.001589 -0.001447 0.004204
16.39860 12.57734 7.46011 -0.000198 -0.002940 0.000075
18.20943 16.48388 7.16235 -0.001511 0.006586 -0.001277
18.29412 15.58565 8.69736 0.002624 0.001817 -0.002365
17.26999 14.99224 7.37584 -0.003812 0.001883 0.000521
19.77287 14.99885 4.70546 0.004429 0.000199 -0.001064
21.09834 15.99463 7.83729 -0.002041 0.006670 0.006290
19.80142 8.30254 5.38195 0.002083 0.002099 0.002283
20.63128 7.99552 7.65533 0.001360 -0.000308 0.002528
16.25468 5.73655 6.26940 0.000571 0.005117 0.000378
17.26333 7.23291 4.58266 -0.000549 0.004179 -0.001698
16.23808 8.27976 8.79483 -0.002603 -0.007099 0.001369
16.83992 5.90382 8.87664 0.003512 -0.004519 -0.001208
18.60802 8.64068 10.22905 -0.003815 -0.001969 -0.003038
19.22158 7.08740 10.20282 0.004104 -0.003611 0.001919
19.29651 5.34316 4.55234 0.002241 0.001697 -0.008767
18.84458 4.36555 5.83459 -0.006285 0.004765 -0.009777
-----------------------------------------------------------------------------------
total drift: -0.002718 -0.020274 -0.001920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5140356920 eV
energy without entropy= -383.5640305401 energy(sigma->0) = -383.53070064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 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 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
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 0.154
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 0.164
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 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 721.768
User time (sec): 650.070
System time (sec): 71.698
Elapsed time (sec): 722.902
Maximum memory used (kb): 1305432.
Average memory used (kb): N/A
Minor page faults: 376588
Major page faults: 0
Voluntary context switches: 11770