./iterations/neb0_image01_iter26_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:37:31
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 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 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- 70 1.02 69 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 0.301 0.479 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 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 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 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)
0.202534580 0.529207470 0.305630680
0.254462700 0.398978090 0.256853390
0.124258380 0.457975980 0.206919720
0.657680690 0.636700310 0.507011110
0.561066820 0.578913840 0.508253770
0.607729120 0.773788790 0.506867610
0.256431540 0.492149230 0.263785770
0.155826420 0.537653790 0.224656910
0.347917680 0.541361510 0.339876780
0.437108320 0.476927200 0.340730070
0.362289400 0.424286960 0.464317260
0.618205290 0.572820110 0.459173700
0.655319530 0.723337710 0.462102830
0.648547750 0.420227240 0.455578840
0.583597610 0.318846000 0.385116500
0.578501550 0.364625850 0.580117910
0.269008880 0.525232370 0.165960650
0.296463790 0.512343250 0.334670440
0.180303090 0.563398670 0.130312770
0.120511660 0.598788980 0.251739950
0.615971500 0.581059070 0.349504730
0.637993870 0.498094080 0.483509800
0.651238520 0.712465200 0.351611040
0.702887270 0.764815030 0.477759970
0.382684430 0.478525640 0.381609590
0.333110170 0.462043920 0.549703980
0.459119370 0.556640210 0.346971420
0.603173920 0.368049160 0.473632990
0.613669050 0.383412870 0.667093840
0.618614650 0.256132530 0.347781610
0.190884900 0.500599030 0.364072130
0.210372040 0.580058040 0.329740970
0.243509450 0.545445220 0.135208820
0.249305930 0.375960770 0.322680040
0.286186250 0.379938400 0.230095610
0.227681740 0.381925110 0.212147670
0.097744310 0.464202680 0.156862480
0.108715070 0.440270690 0.269116920
0.146648290 0.418138720 0.183312570
0.161808950 0.586621960 0.087203320
0.092094750 0.586391460 0.277709760
0.364323130 0.561430520 0.250011070
0.346758760 0.600242550 0.400952430
0.461081620 0.424416690 0.393241990
0.439186200 0.459589420 0.243924930
0.330817680 0.375147150 0.424006450
0.401753620 0.390018780 0.503569360
0.301498900 0.478516690 0.538731160
0.349092980 0.492502370 0.593686310
0.481957790 0.571579590 0.300862100
0.464967300 0.578831800 0.406842370
0.653586760 0.638219890 0.580107190
0.691757320 0.617983350 0.494519130
0.628220860 0.623425880 0.327608600
0.561160700 0.569021080 0.580413630
0.538984630 0.541963300 0.476478990
0.546605620 0.628856600 0.497348590
0.606977580 0.824205660 0.477489790
0.609807800 0.779294290 0.579811130
0.575655860 0.749628960 0.491736080
0.659112940 0.749947900 0.313683720
0.703270270 0.799749610 0.522501240
0.660048230 0.415135720 0.358824330
0.687713470 0.399773950 0.510377960
0.541815600 0.286853620 0.417960730
0.575441280 0.361655680 0.305506740
0.541255480 0.413947550 0.586333900
0.561346840 0.295168060 0.591762740
0.620256630 0.432036740 0.681910890
0.640714270 0.354382340 0.680199190
0.643195430 0.267161190 0.303462390
0.628133090 0.218262850 0.388937070
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)
0.20253458 0.52920747 0.30563068
0.25446270 0.39897809 0.25685339
0.12425838 0.45797598 0.20691972
0.65768069 0.63670031 0.50701111
0.56106682 0.57891384 0.50825377
0.60772912 0.77378879 0.50686761
0.25643154 0.49214923 0.26378577
0.15582642 0.53765379 0.22465691
0.34791768 0.54136151 0.33987678
0.43710832 0.47692720 0.34073007
0.36228940 0.42428696 0.46431726
0.61820529 0.57282011 0.45917370
0.65531953 0.72333771 0.46210283
0.64854775 0.42022724 0.45557884
0.58359761 0.31884600 0.38511650
0.57850155 0.36462585 0.58011791
0.26900888 0.52523237 0.16596065
0.29646379 0.51234325 0.33467044
0.18030309 0.56339867 0.13031277
0.12051166 0.59878898 0.25173995
0.61597150 0.58105907 0.34950473
0.63799387 0.49809408 0.48350980
0.65123852 0.71246520 0.35161104
0.70288727 0.76481503 0.47775997
0.38268443 0.47852564 0.38160959
0.33311017 0.46204392 0.54970398
0.45911937 0.55664021 0.34697142
0.60317392 0.36804916 0.47363299
0.61366905 0.38341287 0.66709384
0.61861465 0.25613253 0.34778161
0.19088490 0.50059903 0.36407213
0.21037204 0.58005804 0.32974097
0.24350945 0.54544522 0.13520882
0.24930593 0.37596077 0.32268004
0.28618625 0.37993840 0.23009561
0.22768174 0.38192511 0.21214767
0.09774431 0.46420268 0.15686248
0.10871507 0.44027069 0.26911692
0.14664829 0.41813872 0.18331257
0.16180895 0.58662196 0.08720332
0.09209475 0.58639146 0.27770976
0.36432313 0.56143052 0.25001107
0.34675876 0.60024255 0.40095243
0.46108162 0.42441669 0.39324199
0.43918620 0.45958942 0.24392493
0.33081768 0.37514715 0.42400645
0.40175362 0.39001878 0.50356936
0.30149890 0.47851669 0.53873116
0.34909298 0.49250237 0.59368631
0.48195779 0.57157959 0.30086210
0.46496730 0.57883180 0.40684237
0.65358676 0.63821989 0.58010719
0.69175732 0.61798335 0.49451913
0.62822086 0.62342588 0.32760860
0.56116070 0.56902108 0.58041363
0.53898463 0.54196330 0.47647899
0.54660562 0.62885660 0.49734859
0.60697758 0.82420566 0.47748979
0.60980780 0.77929429 0.57981113
0.57565586 0.74962896 0.49173608
0.65911294 0.74994790 0.31368372
0.70327027 0.79974961 0.52250124
0.66004823 0.41513572 0.35882433
0.68771347 0.39977395 0.51037796
0.54181560 0.28685362 0.41796073
0.57544128 0.36165568 0.30550674
0.54125548 0.41394755 0.58633390
0.56134684 0.29516806 0.59176274
0.62025663 0.43203674 0.68191089
0.64071427 0.35438234 0.68019919
0.64319543 0.26716119 0.30346239
0.62813309 0.21826285 0.38893707
position of ions in cartesian coordinates (Angst):
6.07603740 10.58414940 4.58446020
7.63388100 7.97956180 3.85280085
3.72775140 9.15951960 3.10379580
19.73042070 12.73400620 7.60516665
16.83200460 11.57827680 7.62380655
18.23187360 15.47577580 7.60301415
7.69294620 9.84298460 3.95678655
4.67479260 10.75307580 3.36985365
10.43753040 10.82723020 5.09815170
13.11324960 9.53854400 5.11095105
10.86868200 8.48573920 6.96475890
18.54615870 11.45640220 6.88760550
19.65958590 14.46675420 6.93154245
19.45643250 8.40454480 6.83368260
17.50792830 6.37692000 5.77674750
17.35504650 7.29251700 8.70176865
8.07026640 10.50464740 2.48940975
8.89391370 10.24686500 5.02005660
5.40909270 11.26797340 1.95469155
3.61534980 11.97577960 3.77609925
18.47914500 11.62118140 5.24257095
19.13981610 9.96188160 7.25264700
19.53715560 14.24930400 5.27416560
21.08661810 15.29630060 7.16639955
11.48053290 9.57051280 5.72414385
9.99330510 9.24087840 8.24555970
13.77358110 11.13280420 5.20457130
18.09521760 7.36098320 7.10449485
18.41007150 7.66825740 10.00640760
18.55843950 5.12265060 5.21672415
5.72654700 10.01198060 5.46108195
6.31116120 11.60116080 4.94611455
7.30528350 10.90890440 2.02813230
7.47917790 7.51921540 4.84020060
8.58558750 7.59876800 3.45143415
6.83045220 7.63850220 3.18221505
2.93232930 9.28405360 2.35293720
3.26145210 8.80541380 4.03675380
4.39944870 8.36277440 2.74968855
4.85426850 11.73243920 1.30804980
2.76284250 11.72782920 4.16564640
10.92969390 11.22861040 3.75016605
10.40276280 12.00485100 6.01428645
13.83244860 8.48833380 5.89862985
13.17558600 9.19178840 3.65887395
9.92453040 7.50294300 6.36009675
12.05260860 7.80037560 7.55354040
9.04496700 9.57033380 8.08096740
10.47278940 9.85004740 8.90529465
14.45873370 11.43159180 4.51293150
13.94901900 11.57663600 6.10263555
19.60760280 12.76439780 8.70160785
20.75271960 12.35966700 7.41778695
18.84662580 12.46851760 4.91412900
16.83482100 11.38042160 8.70620445
16.16953890 10.83926600 7.14718485
16.39816860 12.57713200 7.46022885
18.20932740 16.48411320 7.16234685
18.29423400 15.58588580 8.69716695
17.26967580 14.99257920 7.37604120
19.77338820 14.99895800 4.70525580
21.09810810 15.99499220 7.83751860
19.80144690 8.30271440 5.38236495
20.63140410 7.99547900 7.65566940
16.25446800 5.73707240 6.26941095
17.26323840 7.23311360 4.58260110
16.23766440 8.27895100 8.79500850
16.84040520 5.90336120 8.87644110
18.60769890 8.64073480 10.22866335
19.22142810 7.08764680 10.20298785
19.29586290 5.34322380 4.55193585
18.84399270 4.36525700 5.83405605
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2379
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447225E+04 (-0.4419315E+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 = 13799.70467544
-Hartree energ DENC = -19318.42268531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71974494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02361647
eigenvalues EBANDS = -1103.65041380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.22488993 eV
energy without entropy = 1447.20127345 energy(sigma->0) = 1447.21701777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223096E+04 (-0.1145956E+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 = 13799.70467544
-Hartree energ DENC = -19318.42268531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71974494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03560997
eigenvalues EBANDS = -2326.75823979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.12905743 eV
energy without entropy = 224.09344747 energy(sigma->0) = 224.11718744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872146E+03 (-0.5837779E+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 = 13799.70467544
-Hartree energ DENC = -19318.42268531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71974494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03427852
eigenvalues EBANDS = -2913.97148068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08551491 eV
energy without entropy = -363.11979343 energy(sigma->0) = -363.09694108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042915E+02 (-0.7015394E+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 = 13799.70467544
-Hartree energ DENC = -19318.42268531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71974494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03921141
eigenvalues EBANDS = -2984.40556712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51466846 eV
energy without entropy = -433.55387987 energy(sigma->0) = -433.52773893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572308E+01 (-0.1569812E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2864892 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -19318.42268531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71974494
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938976
eigenvalues EBANDS = -2985.97805396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08697695 eV
energy without entropy = -435.12636670 energy(sigma->0) = -435.10010686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598450E+02 (-0.1480749E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3924614 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -19747.22558873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03448671
PAW double counting = 10121.16315667 -9975.67160691
entropy T*S EENTRO = 0.04848641
eigenvalues EBANDS = -2531.39779148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10247629 eV
energy without entropy = -389.15096269 energy(sigma->0) = -389.11863842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471907E+01 (-0.1356669E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0997059 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -19890.03992140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25341270
PAW double counting = 15013.30922272 -14868.53779792
entropy T*S EENTRO = 0.02780390
eigenvalues EBANDS = -2392.58967059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63056956 eV
energy without entropy = -385.65837346 energy(sigma->0) = -385.63983752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477729E+01 (-0.2127247E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1963254 magnetization
Broyden mixing:
rms(total) = 0.43317E+00 rms(broyden)= 0.43310E+00
rms(prec ) = 0.45278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2738 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -19963.14737198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24102028
PAW double counting = 17227.64940976 -17083.08756641
entropy T*S EENTRO = 0.03963537
eigenvalues EBANDS = -2321.79434836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15284031 eV
energy without entropy = -384.19247568 energy(sigma->0) = -384.16605210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5421074E+00 (-0.1746107E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1678825 magnetization
Broyden mixing:
rms(total) = 0.13691E+00 rms(broyden)= 0.13675E+00
rms(prec ) = 0.15540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.2904 1.0821 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20045.98516566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45076559
PAW double counting = 18914.56856391 -18770.31605312
entropy T*S EENTRO = 0.02305285
eigenvalues EBANDS = -2242.29827750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61073289 eV
energy without entropy = -383.63378574 energy(sigma->0) = -383.61841718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7168839E-01 (-0.2656364E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1600327 magnetization
Broyden mixing:
rms(total) = 0.10368E+00 rms(broyden)= 0.10351E+00
rms(prec ) = 0.12055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.3088 1.0867 1.0364 0.7696 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20062.17298236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87018151
PAW double counting = 18974.43776318 -18830.15468080
entropy T*S EENTRO = 0.03468174
eigenvalues EBANDS = -2226.50038882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53904451 eV
energy without entropy = -383.57372625 energy(sigma->0) = -383.55060509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1924935E-01 (-0.2907502E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1552833 magnetization
Broyden mixing:
rms(total) = 0.99302E-01 rms(broyden)= 0.99109E-01
rms(prec ) = 0.11678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.2460 1.3267 1.0941 1.0941 0.9090 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20071.38763095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08118688
PAW double counting = 18997.94285839 -18853.63505193
entropy T*S EENTRO = 0.03921939
eigenvalues EBANDS = -2217.50675797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51979515 eV
energy without entropy = -383.55901454 energy(sigma->0) = -383.53286828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2598527E-01 (-0.2326767E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1591195 magnetization
Broyden mixing:
rms(total) = 0.93372E-01 rms(broyden)= 0.93099E-01
rms(prec ) = 0.10689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.1040 1.8242 1.0617 1.0617 0.7327 0.7327 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20085.73725735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30083101
PAW double counting = 18979.80490467 -18835.43996663
entropy T*S EENTRO = 0.04553866
eigenvalues EBANDS = -2203.41424128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49380988 eV
energy without entropy = -383.53934854 energy(sigma->0) = -383.50898943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1717115E-01 (-0.1799193E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1541863 magnetization
Broyden mixing:
rms(total) = 0.66473E-01 rms(broyden)= 0.66174E-01
rms(prec ) = 0.79227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.1332 2.1332 1.0951 1.0951 0.7535 0.7535 0.4379 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20095.20159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47830507
PAW double counting = 18972.75792252 -18828.37145255
entropy T*S EENTRO = 0.04558815
eigenvalues EBANDS = -2194.13178347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47663872 eV
energy without entropy = -383.52222687 energy(sigma->0) = -383.49183477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1198423E-01 (-0.1987810E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1525195 magnetization
Broyden mixing:
rms(total) = 0.32238E-01 rms(broyden)= 0.32051E-01
rms(prec ) = 0.43257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.6310 2.6310 1.0999 1.0999 0.8960 0.8960 0.8660 0.4001 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20107.49754522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68392726
PAW double counting = 18966.57885880 -18822.16477157
entropy T*S EENTRO = 0.04376746
eigenvalues EBANDS = -2182.05527226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46465449 eV
energy without entropy = -383.50842194 energy(sigma->0) = -383.47924364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2665934E-02 (-0.1346632E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1502817 magnetization
Broyden mixing:
rms(total) = 0.18844E-01 rms(broyden)= 0.18803E-01
rms(prec ) = 0.26325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.9347 2.6069 1.1424 1.1424 1.0786 0.9203 0.9203 0.6042 0.4122 0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20126.48809916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96136095
PAW double counting = 18942.53952136 -18798.08776343
entropy T*S EENTRO = 0.04509755
eigenvalues EBANDS = -2163.37848686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46198855 eV
energy without entropy = -383.50708611 energy(sigma->0) = -383.47702107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6002352E-02 (-0.6105261E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1487310 magnetization
Broyden mixing:
rms(total) = 0.19517E-01 rms(broyden)= 0.19503E-01
rms(prec ) = 0.24810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
3.4044 2.5510 1.1914 1.1914 0.9965 0.9965 0.9745 0.7503 0.7503 0.4046
0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20133.95178809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03992011
PAW double counting = 18929.02700277 -18784.56964715
entropy T*S EENTRO = 0.04727209
eigenvalues EBANDS = -2156.00713168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46799091 eV
energy without entropy = -383.51526300 energy(sigma->0) = -383.48374827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8000057E-02 (-0.2919142E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1484149 magnetization
Broyden mixing:
rms(total) = 0.16694E-01 rms(broyden)= 0.16635E-01
rms(prec ) = 0.20461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
3.6436 2.5234 1.2501 1.2501 1.1875 1.0207 1.0207 0.7448 0.7448 0.6274
0.4085 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20141.38268236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09139634
PAW double counting = 18910.61201202 -18766.14585252
entropy T*S EENTRO = 0.04994895
eigenvalues EBANDS = -2148.64719443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47599096 eV
energy without entropy = -383.52593991 energy(sigma->0) = -383.49264061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6290820E-02 (-0.2803131E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1478283 magnetization
Broyden mixing:
rms(total) = 0.12225E-01 rms(broyden)= 0.12207E-01
rms(prec ) = 0.15229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
3.8039 2.5710 1.7271 1.3614 1.0940 1.0940 1.0011 1.0011 0.8286 0.8286
0.5998 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20145.49725743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11981745
PAW double counting = 18907.70023458 -18763.23452126
entropy T*S EENTRO = 0.05089307
eigenvalues EBANDS = -2144.56782924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48228178 eV
energy without entropy = -383.53317486 energy(sigma->0) = -383.49924614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8970258E-02 (-0.4281883E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1479008 magnetization
Broyden mixing:
rms(total) = 0.16797E-01 rms(broyden)= 0.16757E-01
rms(prec ) = 0.18650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
3.9996 2.4985 1.7930 1.1383 1.1383 0.9942 0.9942 0.7686 0.7686 0.8390
0.8390 0.6325 0.4079 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20149.14053479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12879265
PAW double counting = 18908.73974603 -18764.27432899
entropy T*S EENTRO = 0.04920618
eigenvalues EBANDS = -2140.94051417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49125204 eV
energy without entropy = -383.54045823 energy(sigma->0) = -383.50765410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4532599E-03 (-0.3020618E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1481796 magnetization
Broyden mixing:
rms(total) = 0.87787E-02 rms(broyden)= 0.87405E-02
rms(prec ) = 0.10629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
4.5470 2.4474 2.4474 0.9881 0.9881 1.1105 1.1105 1.0914 0.8486 0.8486
0.7900 0.7900 0.4069 0.4069 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20149.77691457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13859824
PAW double counting = 18907.54500020 -18763.07866586
entropy T*S EENTRO = 0.05038449
eigenvalues EBANDS = -2140.31558232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49079878 eV
energy without entropy = -383.54118327 energy(sigma->0) = -383.50759361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6494978E-02 (-0.6484269E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478657 magnetization
Broyden mixing:
rms(total) = 0.93222E-02 rms(broyden)= 0.93156E-02
rms(prec ) = 0.10676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
5.1369 2.6271 2.3600 1.2247 1.2247 1.3553 0.8004 0.8004 1.0059 1.0059
0.8740 0.8740 0.6239 0.4078 0.4078 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20152.72919740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15079285
PAW double counting = 18909.50486929 -18765.03874933
entropy T*S EENTRO = 0.05021582
eigenvalues EBANDS = -2137.38160602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49729376 eV
energy without entropy = -383.54750958 energy(sigma->0) = -383.51403237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4586325E-02 (-0.5760005E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479133 magnetization
Broyden mixing:
rms(total) = 0.40937E-02 rms(broyden)= 0.40545E-02
rms(prec ) = 0.49695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
5.7116 2.7778 2.3466 1.3496 1.3496 1.3800 1.0574 1.0574 0.8352 0.8352
0.8652 0.8652 0.5955 0.5955 0.4077 0.4077 0.4818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20154.11560966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14928241
PAW double counting = 18909.87739677 -18765.41026882
entropy T*S EENTRO = 0.04992775
eigenvalues EBANDS = -2135.99898957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50188008 eV
energy without entropy = -383.55180784 energy(sigma->0) = -383.51852267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3981091E-02 (-0.2403126E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476602 magnetization
Broyden mixing:
rms(total) = 0.49698E-02 rms(broyden)= 0.49650E-02
rms(prec ) = 0.56206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
6.2463 2.9816 2.4749 1.6373 1.2148 1.2148 1.2375 1.2375 0.7977 0.7977
0.9044 0.9044 0.8920 0.7151 0.6235 0.4078 0.4078 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20155.10229311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14745517
PAW double counting = 18911.55673985 -18767.08946474
entropy T*S EENTRO = 0.04977297
eigenvalues EBANDS = -2135.01445236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50586118 eV
energy without entropy = -383.55563415 energy(sigma->0) = -383.52245217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3527652E-02 (-0.1943182E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1477591 magnetization
Broyden mixing:
rms(total) = 0.39290E-02 rms(broyden)= 0.39172E-02
rms(prec ) = 0.43575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
7.0405 3.3204 2.2436 2.2436 1.2823 1.2823 1.2716 0.7865 0.7865 1.0462
1.0462 0.8817 0.8817 0.6840 0.6840 0.6555 0.4078 0.4078 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20155.77164912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14456885
PAW double counting = 18914.77269921 -18770.30479204
entropy T*S EENTRO = 0.04980355
eigenvalues EBANDS = -2134.34640031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50938883 eV
energy without entropy = -383.55919238 energy(sigma->0) = -383.52599001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1787793E-02 (-0.9313155E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1477702 magnetization
Broyden mixing:
rms(total) = 0.26940E-02 rms(broyden)= 0.26899E-02
rms(prec ) = 0.29948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
7.4715 3.3825 2.2149 2.2149 1.3255 1.3255 1.2218 1.2218 0.8204 0.8204
0.9487 0.8562 0.8562 0.8359 0.8359 0.6740 0.6740 0.4078 0.4078 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.11188802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14155786
PAW double counting = 18914.96389665 -18770.49531701
entropy T*S EENTRO = 0.04984527
eigenvalues EBANDS = -2134.00565241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51117662 eV
energy without entropy = -383.56102189 energy(sigma->0) = -383.52779171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8144912E-03 (-0.5421780E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1477321 magnetization
Broyden mixing:
rms(total) = 0.11950E-02 rms(broyden)= 0.11876E-02
rms(prec ) = 0.14012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
7.5318 3.6861 2.3407 2.3407 1.3892 1.3892 1.3612 1.0983 1.0983 0.8150
0.8150 0.8916 0.8916 0.9106 0.9106 0.7239 0.7239 0.6678 0.4078 0.4078
0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.22270993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14009495
PAW double counting = 18914.08227860 -18769.61339911
entropy T*S EENTRO = 0.05000218
eigenvalues EBANDS = -2133.89463883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51199111 eV
energy without entropy = -383.56199330 energy(sigma->0) = -383.52865851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1059459E-02 (-0.5570930E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476881 magnetization
Broyden mixing:
rms(total) = 0.14991E-02 rms(broyden)= 0.14968E-02
rms(prec ) = 0.16461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
7.8039 4.2574 2.5094 2.5094 2.2832 1.2608 1.2608 0.8260 0.8260 1.1108
1.0628 1.0628 0.7841 0.7841 0.8900 0.8900 0.7075 0.7075 0.7107 0.4078
0.4078 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.26050506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13826925
PAW double counting = 18914.65270445 -18770.18399854
entropy T*S EENTRO = 0.05006091
eigenvalues EBANDS = -2133.85596262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51305057 eV
energy without entropy = -383.56311148 energy(sigma->0) = -383.52973754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5914430E-03 (-0.2705591E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476035 magnetization
Broyden mixing:
rms(total) = 0.11235E-02 rms(broyden)= 0.11203E-02
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
8.1587 4.8352 2.4913 2.4913 1.6988 1.6988 1.2775 1.2775 0.8326 0.8326
1.0039 1.0039 0.9873 0.9873 0.8399 0.8399 0.7892 0.7892 0.6782 0.6782
0.4078 0.4078 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.32039121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13741702
PAW double counting = 18914.41387730 -18769.94533599
entropy T*S EENTRO = 0.05002541
eigenvalues EBANDS = -2133.79561558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51364201 eV
energy without entropy = -383.56366742 energy(sigma->0) = -383.53031715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1799478E-03 (-0.1017487E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476190 magnetization
Broyden mixing:
rms(total) = 0.39267E-03 rms(broyden)= 0.38780E-03
rms(prec ) = 0.44688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
8.1689 5.0118 2.5552 2.5552 1.8872 1.8872 1.3129 1.3129 1.0669 1.0669
0.8311 0.8311 1.0265 0.8361 0.8361 0.8238 0.8238 0.8041 0.8041 0.7058
0.7058 0.4078 0.4078 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.33927207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13678061
PAW double counting = 18914.50721471 -18770.03866381
entropy T*S EENTRO = 0.04998210
eigenvalues EBANDS = -2133.77624454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51382196 eV
energy without entropy = -383.56380407 energy(sigma->0) = -383.53048266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1222104E-03 (-0.4494205E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476468 magnetization
Broyden mixing:
rms(total) = 0.21812E-03 rms(broyden)= 0.21757E-03
rms(prec ) = 0.26514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
8.3293 5.2502 2.8060 2.8060 2.0435 2.0435 1.2836 1.2836 1.0623 1.0623
0.8312 0.8312 1.1323 0.8250 0.8250 0.9496 0.9496 0.8885 0.7638 0.7638
0.6912 0.6912 0.4078 0.4078 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.36611944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13671491
PAW double counting = 18914.21534453 -18769.74686005
entropy T*S EENTRO = 0.04999001
eigenvalues EBANDS = -2133.74939518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51394417 eV
energy without entropy = -383.56393418 energy(sigma->0) = -383.53060751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1030800E-03 (-0.3649092E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476557 magnetization
Broyden mixing:
rms(total) = 0.24410E-03 rms(broyden)= 0.24391E-03
rms(prec ) = 0.26936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
8.4886 5.7570 3.2427 2.3517 2.3517 1.6535 1.6535 1.0758 1.0758 1.2346
1.2346 1.2203 0.8309 0.8309 0.8239 0.8239 0.9014 0.9014 0.4078 0.4078
0.7930 0.7930 0.8504 0.6909 0.6909 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.39586239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13695647
PAW double counting = 18913.89905527 -18769.43057608
entropy T*S EENTRO = 0.04999266
eigenvalues EBANDS = -2133.71999422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51404725 eV
energy without entropy = -383.56403992 energy(sigma->0) = -383.53071147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3357526E-04 (-0.1559596E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476580 magnetization
Broyden mixing:
rms(total) = 0.17802E-03 rms(broyden)= 0.17759E-03
rms(prec ) = 0.19601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
8.5404 5.8599 3.3629 2.2209 2.2209 1.9865 1.9865 1.1829 1.1829 0.8309
0.8309 1.2078 1.2078 1.0387 1.0387 1.1263 0.8206 0.8206 0.4078 0.4078
0.7760 0.7760 0.9108 0.6940 0.6940 0.7307 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.40054039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13700149
PAW double counting = 18914.01221526 -18769.54369586
entropy T*S EENTRO = 0.04999801
eigenvalues EBANDS = -2133.71544038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51408083 eV
energy without entropy = -383.56407884 energy(sigma->0) = -383.53074683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2726431E-04 (-0.1324037E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476589 magnetization
Broyden mixing:
rms(total) = 0.27527E-03 rms(broyden)= 0.27499E-03
rms(prec ) = 0.30793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
8.7584 6.1872 3.6924 2.5379 2.3988 2.3988 1.5556 1.5556 0.8308 0.8308
1.1711 1.1711 1.0752 1.0752 1.2136 0.8237 0.8237 0.9846 0.9846 0.8303
0.8303 0.4078 0.4078 0.7666 0.7666 0.6873 0.6873 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.40476449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13700870
PAW double counting = 18914.10987377 -18769.64132196
entropy T*S EENTRO = 0.05000826
eigenvalues EBANDS = -2133.71129341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51410809 eV
energy without entropy = -383.56411635 energy(sigma->0) = -383.53077751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1214851E-04 (-0.7751362E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476539 magnetization
Broyden mixing:
rms(total) = 0.12900E-03 rms(broyden)= 0.12869E-03
rms(prec ) = 0.14316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
8.7860 6.3066 3.8623 2.4712 2.3748 2.3748 1.5286 1.5286 1.3995 1.1995
1.1995 0.8308 0.8308 1.0553 1.0553 1.0694 1.0694 0.8163 0.8163 0.8850
0.8850 0.4078 0.4078 0.7832 0.7832 0.6968 0.6968 0.7282 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.40905661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13696573
PAW double counting = 18914.08208154 -18769.61357530
entropy T*S EENTRO = 0.05000159
eigenvalues EBANDS = -2133.70691823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51412024 eV
energy without entropy = -383.56412183 energy(sigma->0) = -383.53078744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6660917E-05 (-0.4773582E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.70467544
-Hartree energ DENC = -20156.41071598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13697276
PAW double counting = 18914.09914993 -18769.63063955
entropy T*S EENTRO = 0.04999244
eigenvalues EBANDS = -2133.70526754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51412690 eV
energy without entropy = -383.56411935 energy(sigma->0) = -383.53079105
--------------------------------------------------------------------------------------------------------
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 -57.5913 2 -57.4305 3 -57.9724 4 -57.6496 5 -57.5670
6 -58.0268 7 -93.0745 8 -93.5276 9 -93.0594 10 -92.7951
11 -92.7816 12 -93.1772 13 -93.5776 14 -93.1388 15 -92.8336
16 -92.8007 17 -79.3766 18 -79.7192 19 -80.4377 20 -80.2501
21 -79.4977 22 -79.8102 23 -80.5015 24 -80.2966 25 -71.9841
26 -72.2367 27 -72.2559 28 -71.9483 29 -72.1621 30 -72.3427
31 -41.7081 32 -41.6143 33 -43.4181 34 -41.2266 35 -41.1819
36 -41.2865 37 -41.7691 38 -41.8040 39 -41.7399 40 -44.7579
41 -44.6875 42 -39.7611 43 -39.7318 44 -39.6963 45 -39.7702
46 -39.7289 47 -39.8121 48 -42.9307 49 -42.9431 50 -42.9166
51 -42.9742 52 -41.7654 53 -41.6783 54 -43.5380 55 -41.3708
56 -41.3062 57 -41.4447 58 -41.8234 59 -41.8520 60 -41.7990
61 -44.8239 62 -44.7421 63 -39.9204 64 -39.8501 65 -39.8560
66 -39.8369 67 -39.7489 68 -39.8077 69 -42.9165 70 -42.9266
71 -43.0504 72 -43.0595
E-fermi : -5.1937 XC(G=0): -1.0390 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0643 2.00000
2 -25.0113 2.00000
3 -24.5143 2.00000
4 -24.4544 2.00000
5 -24.1531 2.00000
6 -24.0688 2.00000
7 -23.6442 2.00000
8 -23.5368 2.00000
9 -20.5264 2.00000
10 -20.5118 2.00000
11 -20.3426 2.00000
12 -20.3251 2.00000
13 -19.5573 2.00000
14 -19.5424 2.00000
15 -17.2963 2.00000
16 -17.2336 2.00000
17 -16.7992 2.00000
18 -16.7062 2.00000
19 -16.3915 2.00000
20 -16.2822 2.00000
21 -13.7142 2.00000
22 -13.5972 2.00000
23 -13.3721 2.00000
24 -13.2356 2.00000
25 -12.8124 2.00000
26 -12.7709 2.00000
27 -12.5632 2.00000
28 -12.5165 2.00000
29 -12.2684 2.00000
30 -12.1427 2.00000
31 -11.7062 2.00000
32 -11.6301 2.00000
33 -11.4549 2.00000
34 -11.3610 2.00000
35 -11.3185 2.00000
36 -11.3120 2.00000
37 -10.5640 2.00000
38 -10.5214 2.00000
39 -10.2447 2.00000
40 -10.1814 2.00000
41 -10.0078 2.00000
42 -9.9305 2.00000
43 -9.8545 2.00000
44 -9.7895 2.00000
45 -9.6606 2.00000
46 -9.6304 2.00000
47 -9.5592 2.00000
48 -9.4863 2.00000
49 -9.4582 2.00000
50 -9.3898 2.00000
51 -9.2723 2.00000
52 -9.1702 2.00000
53 -9.1598 2.00000
54 -9.0991 2.00000
55 -9.0859 2.00000
56 -8.9519 2.00000
57 -8.8005 2.00000
58 -8.7268 2.00000
59 -8.6493 2.00000
60 -8.6363 2.00000
61 -8.4758 2.00000
62 -8.4509 2.00000
63 -8.2269 2.00000
64 -8.1976 2.00000
65 -8.1035 2.00000
66 -8.0783 2.00000
67 -7.9329 2.00000
68 -7.9288 2.00000
69 -7.8578 2.00000
70 -7.7971 2.00000
71 -7.5349 2.00000
72 -7.4715 2.00000
73 -7.4305 2.00000
74 -7.3554 2.00000
75 -7.1990 2.00000
76 -7.1033 2.00000
77 -7.0775 2.00000
78 -7.0458 2.00000
79 -6.8771 2.00000
80 -6.8603 2.00000
81 -6.7683 2.00000
82 -6.7357 2.00000
83 -6.7068 2.00000
84 -6.5726 2.00000
85 -6.0999 2.00000
86 -6.0445 2.00000
87 -5.9611 2.00000
88 -5.9004 2.00001
89 -5.4033 2.05882
90 -5.4012 2.05722
91 -5.3512 1.97365
92 -5.3310 1.91030
93 -0.8347 -0.00000
94 -0.7696 -0.00000
95 -0.3733 -0.00000
96 -0.3476 -0.00000
97 -0.2081 -0.00000
98 -0.1103 -0.00000
99 -0.0662 -0.00000
100 -0.0436 -0.00000
101 0.1392 0.00000
102 0.2365 0.00000
103 0.2838 0.00000
104 0.3336 0.00000
105 0.3713 0.00000
106 0.4074 0.00000
107 0.5093 0.00000
108 0.5215 0.00000
109 0.5407 0.00000
110 0.5975 0.00000
111 0.6348 0.00000
112 0.6600 0.00000
113 0.6714 0.00000
114 0.6970 0.00000
115 0.7502 0.00000
116 0.7579 0.00000
117 0.7994 0.00000
118 0.8156 0.00000
119 0.8285 0.00000
120 0.8433 0.00000
121 0.9048 0.00000
122 0.9155 0.00000
123 0.9242 0.00000
124 1.0297 0.00000
125 1.0485 0.00000
126 1.0801 0.00000
127 1.0980 0.00000
128 1.1123 0.00000
129 1.1409 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 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -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 -0.013 -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
7.249 -3.071 0.101 0.203 -0.039 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 1.591 -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
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 5064.45959 3576.72267 5158.50954 590.84009 -452.63994 1365.72045
Hartree 7062.54371 5704.51534 7389.35518 492.35691 -379.64049 1322.89541
E(xc) -723.80305 -724.01864 -723.83966 0.27782 -0.29899 -0.11443
Local -14118.96257-11270.10601-14514.85427 -1075.28127 810.58792 -2690.44067
n-local -65.32761 -63.01744 -64.66187 0.03932 -0.27009 -1.22431
augment 10.97541 10.20599 10.07336 -0.35702 1.46930 -0.06092
Kinetic 2746.01887 2741.82212 2721.31933 -7.68588 20.74310 3.28415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3329060 -11.1132341 -11.3356497 0.1899755 -0.0491888 0.0596815
in kB -2.0174806 -1.9783746 -2.0179690 0.0338194 -0.0087566 0.0106245
external PRESSURE = -2.0046081 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.311E+02 -.107E+03 -.922E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 -.401E-04 -.960E-05 0.615E-04
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.270E+02 -.313E+00 -.303E+01 -.274E+00 0.155E-04 -.710E-04 -.356E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.243E+00 0.216E-05 0.408E-04 0.102E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.312E-04 -.443E-04 -.922E-05
0.882E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.124E+01 0.159E-04 -.916E-05 0.130E-04
0.563E+02 -.147E+03 -.629E+02 -.541E+02 0.145E+03 0.617E+02 -.221E+01 0.166E+01 0.125E+01 0.240E-04 -.111E-03 0.692E-04
0.785E+02 0.546E+02 -.170E+01 -.807E+02 -.564E+02 0.118E+00 0.218E+01 0.182E+01 0.158E+01 0.990E-04 0.240E-04 0.433E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.258E+02 0.234E+02 0.156E+00 0.287E+01 -.163E+01 0.179E-04 -.618E-04 0.357E-04
-.316E+02 -.159E+03 0.261E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.244E+01 0.118E+01 -.199E-03 0.130E-03 -.945E-04
-.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.161E+01 0.101E+01 0.870E+00 0.396E-03 0.799E-04 -.455E-04
0.899E+01 0.161E+03 -.742E+02 -.918E+01 -.164E+03 0.756E+02 0.193E+00 0.217E+01 -.136E+01 0.406E-04 -.230E-03 0.718E-04
-.237E+02 -.477E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.173E+01 -.278E+01 -.368E+00 0.100E-03 -.169E-03 0.246E-05
-.368E+02 -.868E+02 -.564E+02 0.348E+02 0.864E+02 0.590E+02 0.204E+01 0.410E+00 -.262E+01 -.801E-04 -.119E-03 0.532E-04
-.201E+03 0.101E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.149E+01 0.111E-03 0.109E-03 -.707E-04
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.334E+00 0.161E+01 0.139E-03 -.235E-03 -.150E-03
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.196E+00 -.197E+01 -.584E-04 -.251E-04 -.147E-03
-.933E+02 -.649E+02 0.260E+03 0.129E+03 0.622E+02 -.270E+03 -.360E+02 0.273E+01 0.104E+02 0.107E-03 -.441E-04 -.146E-03
0.660E+02 -.554E+02 -.103E+03 -.729E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 -.158E-03 0.162E-04 0.530E-04
0.583E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.888E+01 -.159E+01 -.128E-04 -.735E-04 -.714E-04
0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.845E+01 -.404E-04 -.102E-03 0.146E-03
-.201E+02 0.264E+02 0.288E+03 0.500E+01 -.552E+02 -.307E+03 0.151E+02 0.289E+02 0.186E+02 0.738E-04 -.102E-03 -.573E-04
-.193E+03 0.454E+02 -.832E+02 0.198E+03 -.435E+02 0.979E+02 -.539E+01 -.185E+01 -.148E+02 0.424E-04 -.122E-03 -.899E-04
-.800E+02 -.115E+03 0.249E+03 0.696E+02 0.824E+02 -.254E+03 0.104E+02 0.329E+02 0.562E+01 0.177E-04 -.125E-03 -.568E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.459E+01 -.263E+02 0.138E+02 0.235E+02 -.176E-03 -.143E-03 0.765E-04
-.184E+02 0.483E+02 -.603E+01 0.183E+02 -.499E+02 0.641E+01 0.896E-01 0.162E+01 -.383E+00 0.167E-03 -.523E-04 -.946E-04
0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.311E+01 -.162E-04 0.518E-04 0.122E-03
-.130E+02 -.120E+03 0.601E+02 -.724E+00 0.121E+03 -.647E+02 0.137E+02 -.183E+00 0.463E+01 0.122E-03 0.102E-03 -.325E-04
-.286E+02 0.124E+03 0.345E+00 0.275E+02 -.124E+03 0.775E-01 0.107E+01 0.609E+00 -.421E+00 0.101E-03 -.908E-04 -.160E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.610E+01 0.326E-04 0.262E-04 -.315E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.114E+01 0.587E+01 -.234E-07 0.854E-04 0.716E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.141E-04 0.636E-05 0.222E-04
0.787E+01 -.737E+02 -.427E+02 -.674E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.865E-05 -.201E-05 0.225E-04
0.441E+02 -.465E+02 0.772E+02 -.503E+02 0.498E+02 -.812E+02 0.613E+01 -.336E+01 0.394E+01 0.479E-04 -.241E-04 -.410E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.437E-05 -.148E-04 -.612E-05
-.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.586E-05 -.256E-04 -.139E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.135E-04 -.176E-04 -.119E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.144E-04 0.762E-05 -.159E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.118E-04 0.652E-05 0.285E-04
0.191E+01 0.677E+02 0.277E+02 0.134E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.120E-04 -.559E-05 -.105E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.839E-05 -.271E-05 -.312E-04
0.112E+03 0.344E+00 -.448E+02 -.119E+03 -.221E+01 0.481E+02 0.735E+01 0.187E+01 -.335E+01 -.641E-04 -.242E-04 0.529E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.242E-04 0.213E-04 -.300E-04
0.639E+01 -.625E+02 -.269E+02 -.646E+01 0.649E+02 0.288E+02 0.610E-01 -.244E+01 -.189E+01 0.461E-05 0.318E-04 0.119E-04
-.168E+02 0.409E+02 -.856E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 0.460E-04 -.113E-04 -.344E-05
-.894E+01 0.225E+02 0.551E+02 0.905E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 0.396E-04 0.174E-05 -.788E-05
0.246E+02 0.596E+02 -.144E+01 -.266E+02 -.617E+02 0.186E+00 0.195E+01 0.205E+01 0.125E+01 0.111E-05 -.416E-04 -.162E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.423E-04 -.292E-04 0.180E-05
0.849E+02 -.192E+02 -.259E+02 -.917E+02 0.214E+02 0.247E+02 0.675E+01 -.224E+01 0.112E+01 -.835E-04 0.344E-04 0.642E-05
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.404E-04 0.582E-04 0.657E-04
-.451E+02 -.385E+02 0.669E+02 0.498E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 -.288E-04 -.127E-04 0.410E-04
-.571E+01 -.538E+02 -.598E+02 0.688E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.634E+01 0.128E-04 -.223E-04 -.591E-04
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.993E-01 -.523E+01 -.113E-04 -.272E-05 0.189E-05
-.926E+02 0.163E+02 -.778E+01 0.975E+02 -.181E+02 0.693E+01 -.489E+01 0.181E+01 0.847E+00 -.202E-04 -.177E-04 -.806E-05
-.348E+02 -.623E+02 0.741E+02 0.377E+02 0.692E+02 -.770E+02 -.296E+01 -.689E+01 0.290E+01 0.401E-05 -.252E-04 -.941E-05
0.163E+02 -.337E+01 -.799E+02 -.163E+02 0.238E+01 0.852E+02 0.378E-01 0.991E+00 -.529E+01 -.518E-06 0.310E-05 0.245E-04
0.465E+02 0.254E+02 0.759E+01 -.497E+02 -.290E+02 -.991E+01 0.326E+01 0.364E+01 0.233E+01 -.767E-05 -.155E-04 -.896E-05
0.424E+02 -.632E+02 -.923E+01 -.446E+02 0.680E+02 0.845E+01 0.214E+01 -.481E+01 0.781E+00 -.536E-05 0.588E-05 0.800E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.166E+00 -.493E+01 0.214E+01 0.243E-05 -.319E-04 0.171E-04
0.471E+01 -.349E+02 -.734E+02 -.447E+01 0.355E+02 0.787E+02 -.233E+00 -.555E+00 -.532E+01 0.805E-06 -.204E-04 0.320E-04
0.626E+02 -.139E+02 -.385E+00 -.674E+02 0.116E+02 -.715E+00 0.474E+01 0.232E+01 0.110E+01 0.545E-05 -.245E-04 0.160E-04
-.346E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.201E+01 -.629E+01 0.504E+01 0.848E-05 0.591E-05 -.444E-04
-.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.770E+02 -.347E+00 -.604E+01 -.570E+01 -.190E-04 0.234E-04 0.667E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.158E+00 0.298E+01 0.884E-05 -.191E-04 0.108E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 -.372E-05 -.980E-05 -.391E-04
0.384E+02 0.423E+02 -.568E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.320E-04 -.430E-05 -.213E-04
0.820E+01 0.470E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.236E-04 -.283E-04 0.285E-04
0.395E+02 -.357E+01 -.262E+02 -.418E+02 0.557E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.761E-05 0.146E-05 -.268E-04
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 0.147E-04 0.422E-05 -.547E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.166E+01 0.190E-04 0.910E-04 -.220E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.737E-04 -.410E-04 -.424E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.996E-04 -.101E-04 0.126E-03
-.343E+02 0.828E+02 -.331E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.539E+01 -.430E+01 -.400E-04 0.143E-03 -.828E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.587E+02 -.318E+02 -.156E-12 -.213E-12 0.256E-12 -.397E+02 0.587E+02 0.318E+02 0.867E-03 -.131E-02 -.732E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07604 10.58415 4.58446 -0.004239 -0.000071 -0.009850
7.63388 7.97956 3.85280 0.001026 -0.007878 -0.000334
3.72775 9.15952 3.10380 0.001119 -0.000223 0.001209
19.73042 12.73401 7.60517 -0.000121 0.008977 0.005858
16.83200 11.57828 7.62381 0.000369 0.000483 -0.003849
18.23187 15.47578 7.60301 0.000933 -0.006758 -0.005495
7.69295 9.84298 3.95679 0.001100 -0.000995 0.004834
4.67479 10.75308 3.36985 0.003909 -0.001135 0.001905
10.43753 10.82723 5.09815 0.004062 0.014406 -0.003170
13.11325 9.53854 5.11095 0.008230 -0.003609 0.004426
10.86868 8.48574 6.96476 -0.000749 -0.004480 -0.000892
18.54616 11.45640 6.88761 -0.003614 0.001087 0.001916
19.65959 14.46675 6.93154 0.000130 -0.004186 -0.004238
19.45643 8.40454 6.83368 -0.004317 -0.007006 0.003084
17.50793 6.37692 5.77675 -0.001808 0.002925 0.002861
17.35505 7.29252 8.70177 0.002436 -0.002670 -0.008040
8.07027 10.50465 2.48941 -0.002795 -0.003026 -0.012546
8.89391 10.24687 5.02006 0.000162 -0.002088 -0.003766
5.40909 11.26797 1.95469 -0.006271 0.005223 -0.008139
3.61535 11.97578 3.77610 -0.018448 -0.003838 0.012614
18.47915 11.62118 5.24257 -0.005675 -0.009831 0.008953
19.13982 9.96188 7.25265 -0.000868 0.012015 0.003132
19.53716 14.24930 5.27417 0.002348 0.002242 0.006745
21.08662 15.29630 7.16640 0.001003 0.001205 -0.005894
11.48053 9.57051 5.72414 0.004375 0.003139 -0.003648
9.99331 9.24088 8.24556 0.011817 0.002674 0.010670
13.77358 11.13280 5.20457 0.016077 -0.011283 -0.041242
18.09522 7.36098 7.10449 -0.001678 -0.000276 0.000931
18.41007 7.66826 10.00641 -0.005612 0.014904 0.006253
18.55844 5.12265 5.21672 -0.009911 -0.011583 0.018269
5.72655 10.01198 5.46108 0.001818 0.002237 0.003957
6.31116 11.60116 4.94611 0.001787 -0.000738 -0.001824
7.30528 10.90890 2.02813 0.004542 -0.006044 0.004305
7.47918 7.51922 4.84020 -0.003108 0.000010 -0.000173
8.58559 7.59877 3.45143 -0.005837 -0.001468 0.000587
6.83045 7.63850 3.18222 -0.001370 -0.003677 -0.000528
2.93233 9.28405 2.35294 0.000275 0.001687 0.000638
3.26145 8.80541 4.03675 -0.002495 0.001374 -0.000796
4.39945 8.36277 2.74969 -0.005341 0.000153 0.000861
4.85427 11.73244 1.30805 0.002229 -0.002124 0.004396
2.76284 11.72783 4.16565 0.020034 0.001693 -0.007814
10.92969 11.22861 3.75017 0.000742 -0.002651 0.008635
10.40276 12.00485 6.01429 -0.002939 -0.008816 -0.005302
13.83245 8.48833 5.89863 -0.003288 0.002889 -0.004422
13.17559 9.19179 3.65887 -0.000600 0.003592 0.004620
9.92453 7.50294 6.36010 0.000712 -0.001521 -0.003053
12.05261 7.80038 7.55354 0.001490 -0.000582 0.001271
9.04497 9.57033 8.08097 -0.010812 -0.001664 -0.005474
10.47279 9.85005 8.90529 -0.007339 -0.004510 -0.006554
14.45873 11.43159 4.51293 -0.015850 -0.008142 0.020995
13.94902 11.57664 6.10264 0.008154 0.008261 0.019503
19.60760 12.76440 8.70161 0.002327 0.004204 -0.002246
20.75272 12.35967 7.41779 0.002321 0.002050 -0.002781
18.84663 12.46852 4.91413 0.004984 0.005038 0.000218
16.83482 11.38042 8.70620 0.000085 0.000620 0.002495
16.16954 10.83927 7.14718 0.003458 -0.000810 0.004123
16.39817 12.57713 7.46023 0.001461 -0.003902 -0.000480
18.20933 16.48411 7.16235 -0.002534 0.010335 -0.002925
18.29423 15.58589 8.69717 0.003096 0.001745 -0.001835
17.26968 14.99258 7.37604 -0.002833 0.001964 -0.000246
19.77339 14.99896 4.70526 0.004510 -0.000274 -0.001361
21.09811 15.99499 7.83752 -0.001498 0.010302 0.009983
19.80145 8.30271 5.38236 0.003133 0.002122 0.000557
20.63140 7.99548 7.65567 0.002689 -0.000921 0.003296
16.25447 5.73707 6.26941 0.000994 0.005301 0.000746
17.26324 7.23311 4.58260 -0.000344 0.004901 -0.001036
16.23766 8.27895 8.79501 -0.002902 -0.006834 0.001477
16.84041 5.90336 8.87644 0.003091 -0.006153 -0.000742
18.60770 8.64073 10.22866 -0.004239 -0.003687 -0.002851
19.22143 7.08765 10.20299 0.008059 -0.006897 0.002812
19.29586 5.34322 4.55194 0.006252 0.002682 -0.011993
18.84399 4.36526 5.83406 -0.007902 0.009906 -0.013593
-----------------------------------------------------------------------------------
total drift: -0.001858 -0.023351 -0.001292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5141269011 eV
energy without entropy= -383.5641193458 energy(sigma->0) = -383.53079105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 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 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 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 0.155
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 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 717.794
User time (sec): 643.913
System time (sec): 73.881
Elapsed time (sec): 719.961
Maximum memory used (kb): 1304756.
Average memory used (kb): N/A
Minor page faults: 389226
Major page faults: 0
Voluntary context switches: 13112