iterations/neb0_image09_iter62_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:59:31
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 0.225 0.525 0.347- 31 1.10 32 1.10 8 1.83 7 1.84
2 0.281 0.394 0.301- 34 1.10 35 1.10 36 1.11 7 1.86
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.664 0.649 0.466- 52 1.12 53 1.13 13 1.96 12 2.05
5 0.583 0.575 0.551- 55 1.08 57 1.10 56 1.15 12 1.86
6 0.586 0.773 0.463- 59 1.10 58 1.10 60 1.11 13 1.96
7 0.278 0.487 0.306- 17 1.66 18 1.69 1 1.84 2 1.86
8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.86
9 0.363 0.531 0.382- 43 1.43 18 1.65 25 1.76
10 0.439 0.463 0.321- 44 1.48 45 1.67 27 1.71 25 1.82
11 0.383 0.412 0.502- 46 1.44 47 1.46 26 1.73 25 1.82
12 0.615 0.578 0.445- 21 1.63 22 1.71 5 1.86 4 2.05
13 0.641 0.733 0.417- 23 1.67 24 1.68 4 1.96 6 1.96
14 0.629 0.423 0.414- 64 1.46 63 1.49 22 1.63 28 1.77
15 0.558 0.326 0.345- 66 1.49 65 1.50 30 1.74 28 1.81
16 0.555 0.368 0.540- 67 1.49 68 1.51 29 1.74 28 1.76
17 0.294 0.516 0.207- 33 0.99 7 1.66
18 0.308 0.517 0.391- 9 1.65 7 1.69
19 0.206 0.561 0.175- 40 0.98 8 1.67
20 0.145 0.594 0.296- 41 0.98 8 1.66
21 0.580 0.596 0.366- 54 1.04 12 1.63
22 0.639 0.501 0.440- 14 1.63 12 1.71
23 0.630 0.722 0.309- 61 0.97 13 1.67
24 0.678 0.796 0.424- 62 0.95 13 1.68
25 0.391 0.454 0.396- 9 1.76 11 1.82 10 1.82
26 0.359 0.456 0.589- 48 1.00 49 1.02 11 1.73
27 0.430 0.535 0.262- 50 1.14 10 1.71
28 0.579 0.379 0.434- 16 1.76 14 1.77 15 1.81
29 0.592 0.385 0.626- 69 1.00 70 1.03 16 1.74
30 0.591 0.262 0.304- 71 1.02 72 1.02 15 1.74
31 0.217 0.496 0.407- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.176- 17 0.99
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.274- 2 1.10
36 0.254 0.376 0.255- 2 1.11
37 0.124 0.459 0.199- 3 1.10
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.583 0.130- 19 0.98
41 0.118 0.579 0.324- 20 0.98
42 0.368 0.556 0.273-
43 0.376 0.585 0.439- 9 1.43
44 0.480 0.469 0.374- 10 1.48
45 0.439 0.394 0.259- 10 1.67
46 0.353 0.358 0.487- 11 1.44
47 0.425 0.388 0.541- 11 1.46
48 0.328 0.474 0.587- 26 1.00
49 0.375 0.485 0.634- 26 1.02
50 0.441 0.583 0.298- 27 1.14
51 0.370 0.617 0.277-
52 0.662 0.657 0.539- 4 1.12
53 0.700 0.660 0.474- 4 1.13
54 0.589 0.622 0.309- 21 1.04
55 0.596 0.616 0.590- 5 1.08
56 0.577 0.536 0.605- 5 1.15
57 0.548 0.574 0.530- 5 1.10
58 0.583 0.823 0.433- 6 1.10
59 0.585 0.782 0.535- 6 1.10
60 0.554 0.750 0.446- 6 1.11
61 0.631 0.756 0.264- 23 0.97
62 0.680 0.818 0.480- 24 0.95
63 0.634 0.414 0.316- 14 1.49
64 0.665 0.392 0.465- 14 1.46
65 0.516 0.291 0.376- 15 1.50
66 0.549 0.367 0.264- 15 1.49
67 0.520 0.418 0.562- 16 1.49
68 0.536 0.299 0.549- 16 1.51
69 0.595 0.433 0.644- 29 1.00
70 0.621 0.359 0.643- 29 1.03
71 0.616 0.272 0.259- 30 1.02
72 0.601 0.221 0.342- 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)
0.225475900 0.524540770 0.346983970
0.280797570 0.393677460 0.300757070
0.150665230 0.453007030 0.248898580
0.663686280 0.648772470 0.465644940
0.582751480 0.574844300 0.550827040
0.586211410 0.773245400 0.463014120
0.277523700 0.486720870 0.305810620
0.180254420 0.533907420 0.266491070
0.362652920 0.530634320 0.382117020
0.438643910 0.462982170 0.320759770
0.383053410 0.412095770 0.501908490
0.615163460 0.578077500 0.445262860
0.641311470 0.733118050 0.417234230
0.629031790 0.422996770 0.413925920
0.557982870 0.325503490 0.345078230
0.555126560 0.368333410 0.540360500
0.293548930 0.515670910 0.207345180
0.308464660 0.517023900 0.391045360
0.206298310 0.561271120 0.174840840
0.145287030 0.593997400 0.295931930
0.580057930 0.595916410 0.365706630
0.639328140 0.500690150 0.440449040
0.629961420 0.721815740 0.309457140
0.678073380 0.796434460 0.423534890
0.391236400 0.454417800 0.396017160
0.358983540 0.456047120 0.588551830
0.430148100 0.535265170 0.261969440
0.578863130 0.378601440 0.433842700
0.592312020 0.385078090 0.626367640
0.591466810 0.261555950 0.304303620
0.216685270 0.495727530 0.406804010
0.237287640 0.573648440 0.370024400
0.270200710 0.541054010 0.175909160
0.275597980 0.370671940 0.366701170
0.312813290 0.375329110 0.274220320
0.254382520 0.375626140 0.255226190
0.124148710 0.459078370 0.199016150
0.135361000 0.436402820 0.311849870
0.172997510 0.412755930 0.226271770
0.187588470 0.582981290 0.130208460
0.117643320 0.578919170 0.323580750
0.368132440 0.555671380 0.272877030
0.375537440 0.585107880 0.438576060
0.479925670 0.469480640 0.374351990
0.439018310 0.393598040 0.259366750
0.352524510 0.357711250 0.487114550
0.424569620 0.388087930 0.540831010
0.327732060 0.473812910 0.586812590
0.374764990 0.485191530 0.634258170
0.440586760 0.582883630 0.297544400
0.369551720 0.617045040 0.277439530
0.661631250 0.656918590 0.539107950
0.700231640 0.659902800 0.474496130
0.589247390 0.622405120 0.308649600
0.595618760 0.615558080 0.590312900
0.576791790 0.535589720 0.605148110
0.547522760 0.574221720 0.529864310
0.583058020 0.823448300 0.433063850
0.584823400 0.782207130 0.534985750
0.553868490 0.749945900 0.446338150
0.631400410 0.756262490 0.263703380
0.680287890 0.817861230 0.480177040
0.633864310 0.414409760 0.315780230
0.664879310 0.391922290 0.465406500
0.516248810 0.291242200 0.376299840
0.548751470 0.366959610 0.264283240
0.519513280 0.417906830 0.561573720
0.536472700 0.298706570 0.549363470
0.594923070 0.432977010 0.643998810
0.620768330 0.358769210 0.642646300
0.615820230 0.271704800 0.259218090
0.600542480 0.221355970 0.341968410
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)
0.22547590 0.52454077 0.34698397
0.28079757 0.39367746 0.30075707
0.15066523 0.45300703 0.24889858
0.66368628 0.64877247 0.46564494
0.58275148 0.57484430 0.55082704
0.58621141 0.77324540 0.46301412
0.27752370 0.48672087 0.30581062
0.18025442 0.53390742 0.26649107
0.36265292 0.53063432 0.38211702
0.43864391 0.46298217 0.32075977
0.38305341 0.41209577 0.50190849
0.61516346 0.57807750 0.44526286
0.64131147 0.73311805 0.41723423
0.62903179 0.42299677 0.41392592
0.55798287 0.32550349 0.34507823
0.55512656 0.36833341 0.54036050
0.29354893 0.51567091 0.20734518
0.30846466 0.51702390 0.39104536
0.20629831 0.56127112 0.17484084
0.14528703 0.59399740 0.29593193
0.58005793 0.59591641 0.36570663
0.63932814 0.50069015 0.44044904
0.62996142 0.72181574 0.30945714
0.67807338 0.79643446 0.42353489
0.39123640 0.45441780 0.39601716
0.35898354 0.45604712 0.58855183
0.43014810 0.53526517 0.26196944
0.57886313 0.37860144 0.43384270
0.59231202 0.38507809 0.62636764
0.59146681 0.26155595 0.30430362
0.21668527 0.49572753 0.40680401
0.23728764 0.57364844 0.37002440
0.27020071 0.54105401 0.17590916
0.27559798 0.37067194 0.36670117
0.31281329 0.37532911 0.27422032
0.25438252 0.37562614 0.25522619
0.12414871 0.45907837 0.19901615
0.13536100 0.43640282 0.31184987
0.17299751 0.41275593 0.22627177
0.18758847 0.58298129 0.13020846
0.11764332 0.57891917 0.32358075
0.36813244 0.55567138 0.27287703
0.37553744 0.58510788 0.43857606
0.47992567 0.46948064 0.37435199
0.43901831 0.39359804 0.25936675
0.35252451 0.35771125 0.48711455
0.42456962 0.38808793 0.54083101
0.32773206 0.47381291 0.58681259
0.37476499 0.48519153 0.63425817
0.44058676 0.58288363 0.29754440
0.36955172 0.61704504 0.27743953
0.66163125 0.65691859 0.53910795
0.70023164 0.65990280 0.47449613
0.58924739 0.62240512 0.30864960
0.59561876 0.61555808 0.59031290
0.57679179 0.53558972 0.60514811
0.54752276 0.57422172 0.52986431
0.58305802 0.82344830 0.43306385
0.58482340 0.78220713 0.53498575
0.55386849 0.74994590 0.44633815
0.63140041 0.75626249 0.26370338
0.68028789 0.81786123 0.48017704
0.63386431 0.41440976 0.31578023
0.66487931 0.39192229 0.46540650
0.51624881 0.29124220 0.37629984
0.54875147 0.36695961 0.26428324
0.51951328 0.41790683 0.56157372
0.53647270 0.29870657 0.54936347
0.59492307 0.43297701 0.64399881
0.62076833 0.35876921 0.64264630
0.61582023 0.27170480 0.25921809
0.60054248 0.22135597 0.34196841
position of ions in cartesian coordinates (Angst):
6.76427700 10.49081540 5.20475955
8.42392710 7.87354920 4.51135605
4.51995690 9.06014060 3.73347870
19.91058840 12.97544940 6.98467410
17.48254440 11.49688600 8.26240560
17.58634230 15.46490800 6.94521180
8.32571100 9.73441740 4.58715930
5.40763260 10.67814840 3.99736605
10.87958760 10.61268640 5.73175530
13.15931730 9.25964340 4.81139655
11.49160230 8.24191540 7.52862735
18.45490380 11.56155000 6.67894290
19.23934410 14.66236100 6.25851345
18.87095370 8.45993540 6.20888880
16.73948610 6.51006980 5.17617345
16.65379680 7.36666820 8.10540750
8.80646790 10.31341820 3.11017770
9.25393980 10.34047800 5.86568040
6.18894930 11.22542240 2.62261260
4.35861090 11.87994800 4.43897895
17.40173790 11.91832820 5.48559945
19.17984420 10.01380300 6.60673560
18.89884260 14.43631480 4.64185710
20.34220140 15.92868920 6.35302335
11.73709200 9.08835600 5.94025740
10.76950620 9.12094240 8.82827745
12.90444300 10.70530340 3.92954160
17.36589390 7.57202880 6.50764050
17.76936060 7.70156180 9.39551460
17.74400430 5.23111900 4.56455430
6.50055810 9.91455060 6.10206015
7.11862920 11.47296880 5.55036600
8.10602130 10.82108020 2.63863740
8.26793940 7.41343880 5.50051755
9.38439870 7.50658220 4.11330480
7.63147560 7.51252280 3.82839285
3.72446130 9.18156740 2.98524225
4.06083000 8.72805640 4.67774805
5.18992530 8.25511860 3.39407655
5.62765410 11.65962580 1.95312690
3.52929960 11.57838340 4.85371125
11.04397320 11.11342760 4.09315545
11.26612320 11.70215760 6.57864090
14.39777010 9.38961280 5.61527985
13.17054930 7.87196080 3.89050125
10.57573530 7.15422500 7.30671825
12.73708860 7.76175860 8.11246515
9.83196180 9.47625820 8.80218885
11.24294970 9.70383060 9.51387255
13.21760280 11.65767260 4.46316600
11.08655160 12.34090080 4.16159295
19.84893750 13.13837180 8.08661925
21.00694920 13.19805600 7.11744195
17.67742170 12.44810240 4.62974400
17.86856280 12.31116160 8.85469350
17.30375370 10.71179440 9.07722165
16.42568280 11.48443440 7.94796465
17.49174060 16.46896600 6.49595775
17.54470200 15.64414260 8.02478625
16.61605470 14.99891800 6.69507225
18.94201230 15.12524980 3.95555070
20.40863670 16.35722460 7.20265560
19.01592930 8.28819520 4.73670345
19.94637930 7.83844580 6.98109750
15.48746430 5.82484400 5.64449760
16.46254410 7.33919220 3.96424860
15.58539840 8.35813660 8.42360580
16.09418100 5.97413140 8.24045205
17.84769210 8.65954020 9.65998215
18.62304990 7.17538420 9.63969450
18.47460690 5.43409600 3.88827135
18.01627440 4.42711940 5.12952615
--------------------------------------------------------------------------------------------------------
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 563056. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8024. 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 2422
Maximum index for augmentation-charges 1422 (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) : 0.1429622E+04 (-0.4404348E+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 = 14841.63950264
-Hartree energ DENC = -20391.73391179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13151438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05487674
eigenvalues EBANDS = -1088.21017362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.62200705 eV
energy without entropy = 1429.67688379 energy(sigma->0) = 1429.64029930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1201420E+04 (-0.1126705E+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 = 14841.63950264
-Hartree energ DENC = -20391.73391179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13151438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04988050
eigenvalues EBANDS = -2289.73527967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.20165825 eV
energy without entropy = 228.15177774 energy(sigma->0) = 228.18503141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5830952E+03 (-0.5784099E+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 = 14841.63950264
-Hartree energ DENC = -20391.73391179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13151438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2872.79218865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.89353543 eV
energy without entropy = -354.90513124 energy(sigma->0) = -354.89740070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6927564E+02 (-0.6889199E+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 = 14841.63950264
-Hartree energ DENC = -20391.73391179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13151438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2942.06782823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.16917500 eV
energy without entropy = -424.18077082 energy(sigma->0) = -424.17304027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1614056E+01 (-0.1610245E+01)
number of electron 184.0000150 magnetization
augmentation part 8.1968915 magnetization
Broyden mixing:
rms(total) = 0.41905E+01 rms(broyden)= 0.41880E+01
rms(prec ) = 0.43553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -20391.73391179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13151438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2943.68188467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.78323143 eV
energy without entropy = -425.79482726 energy(sigma->0) = -425.78709671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4519225E+02 (-0.1597120E+02)
number of electron 184.0000125 magnetization
augmentation part 6.1506071 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -20814.40672214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.07598672
PAW double counting = 9892.42629541 -9746.69357445
entropy T*S EENTRO = 0.01219025
eigenvalues EBANDS = -2495.88636181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.59097778 eV
energy without entropy = -380.60316803 energy(sigma->0) = -380.59504120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3045425E+01 (-0.1920905E+01)
number of electron 184.0000127 magnetization
augmentation part 6.0247917 magnetization
Broyden mixing:
rms(total) = 0.10742E+01 rms(broyden)= 0.10737E+01
rms(prec ) = 0.11046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
1.0379 1.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -20923.56377577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.51395534
PAW double counting = 14051.46791230 -13906.13143239
entropy T*S EENTRO = 0.02750469
eigenvalues EBANDS = -2389.74092495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54555255 eV
energy without entropy = -377.57305724 energy(sigma->0) = -377.55472078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1572083E+01 (-0.5219762E+00)
number of electron 184.0000125 magnetization
augmentation part 5.9818319 magnetization
Broyden mixing:
rms(total) = 0.55665E+00 rms(broyden)= 0.55615E+00
rms(prec ) = 0.57858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.8728 1.2395 0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21005.69588069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.94836139
PAW double counting = 16322.27411164 -16177.21119226
entropy T*S EENTRO = 0.01220089
eigenvalues EBANDS = -2310.18227867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.97346947 eV
energy without entropy = -375.98567036 energy(sigma->0) = -375.97753644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5799224E+00 (-0.2586607E+00)
number of electron 184.0000127 magnetization
augmentation part 6.0554867 magnetization
Broyden mixing:
rms(total) = 0.18192E+00 rms(broyden)= 0.18118E+00
rms(prec ) = 0.20283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.2954 1.0908 1.0908 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21061.98849201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.79710091
PAW double counting = 17589.59345879 -17444.62979697
entropy T*S EENTRO = 0.01162685
eigenvalues EBANDS = -2256.05865285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39354705 eV
energy without entropy = -375.40517390 energy(sigma->0) = -375.39742267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1765491E+00 (-0.4725619E-01)
number of electron 184.0000126 magnetization
augmentation part 6.0126845 magnetization
Broyden mixing:
rms(total) = 0.82344E-01 rms(broyden)= 0.82230E-01
rms(prec ) = 0.98743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.1510 1.5764 1.0624 1.0624 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21103.04958098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.48736238
PAW double counting = 18077.53599308 -17932.65628268
entropy T*S EENTRO = 0.01162083
eigenvalues EBANDS = -2216.42731878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.21699792 eV
energy without entropy = -375.22861874 energy(sigma->0) = -375.22087153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3561450E-01 (-0.5677600E-02)
number of electron 184.0000126 magnetization
augmentation part 6.0051899 magnetization
Broyden mixing:
rms(total) = 0.49945E-01 rms(broyden)= 0.49935E-01
rms(prec ) = 0.65242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.2883 2.2883 1.1170 1.1170 0.9255 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21123.12832255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.83819248
PAW double counting = 18018.17960875 -17873.23432908
entropy T*S EENTRO = 0.01161065
eigenvalues EBANDS = -2196.72935191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.18138341 eV
energy without entropy = -375.19299406 energy(sigma->0) = -375.18525363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2545014E-01 (-0.1646514E-02)
number of electron 184.0000126 magnetization
augmentation part 6.0073084 magnetization
Broyden mixing:
rms(total) = 0.22318E-01 rms(broyden)= 0.22313E-01
rms(prec ) = 0.37060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.5974 2.5974 0.6207 1.1219 1.1219 1.0144 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21144.84208628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.19299300
PAW double counting = 17977.26009915 -17832.25951640
entropy T*S EENTRO = 0.01160775
eigenvalues EBANDS = -2175.40023872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15593327 eV
energy without entropy = -375.16754103 energy(sigma->0) = -375.15980252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3810926E-02 (-0.1241921E-02)
number of electron 184.0000125 magnetization
augmentation part 6.0055543 magnetization
Broyden mixing:
rms(total) = 0.16377E-01 rms(broyden)= 0.16370E-01
rms(prec ) = 0.26410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.7113 2.7113 0.6216 1.1629 1.1629 1.0710 1.0710 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21161.42284740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44050839
PAW double counting = 17951.52805735 -17806.50416702
entropy T*S EENTRO = 0.01160821
eigenvalues EBANDS = -2159.08649010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15212235 eV
energy without entropy = -375.16373056 energy(sigma->0) = -375.15599175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9722590E-02 (-0.6763175E-03)
number of electron 184.0000125 magnetization
augmentation part 6.0039917 magnetization
Broyden mixing:
rms(total) = 0.11534E-01 rms(broyden)= 0.11530E-01
rms(prec ) = 0.18319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
3.2113 2.5350 1.8999 0.6215 1.0586 1.0586 1.0881 1.0881 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21173.36548839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.55150146
PAW double counting = 17930.32233403 -17785.28759502
entropy T*S EENTRO = 0.01160790
eigenvalues EBANDS = -2147.27541314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16184493 eV
energy without entropy = -375.17345283 energy(sigma->0) = -375.16571423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1243714E-01 (-0.3659699E-03)
number of electron 184.0000125 magnetization
augmentation part 6.0030064 magnetization
Broyden mixing:
rms(total) = 0.66943E-02 rms(broyden)= 0.66883E-02
rms(prec ) = 0.10748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
4.7298 2.6057 2.3597 0.6218 1.0586 1.0586 1.1016 1.1016 1.0950 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21184.64205361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.64918133
PAW double counting = 17926.33429320 -17781.29223248
entropy T*S EENTRO = 0.01160875
eigenvalues EBANDS = -2136.11628750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.17428207 eV
energy without entropy = -375.18589082 energy(sigma->0) = -375.17815166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8637613E-02 (-0.3456842E-03)
number of electron 184.0000125 magnetization
augmentation part 6.0029927 magnetization
Broyden mixing:
rms(total) = 0.43803E-02 rms(broyden)= 0.43769E-02
rms(prec ) = 0.62117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.5342 2.6384 2.4168 1.4657 0.6219 1.0343 1.0343 1.1397 1.1397 0.9178
0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21192.91882789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.70335048
PAW double counting = 17921.43892434 -17776.39164869
entropy T*S EENTRO = 0.01160809
eigenvalues EBANDS = -2127.90753426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.18291969 eV
energy without entropy = -375.19452778 energy(sigma->0) = -375.18678905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8998271E-02 (-0.1286655E-03)
number of electron 184.0000125 magnetization
augmentation part 6.0034070 magnetization
Broyden mixing:
rms(total) = 0.40534E-02 rms(broyden)= 0.40501E-02
rms(prec ) = 0.49812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
5.7394 2.7530 2.5036 0.9640 0.9640 1.2548 1.2548 1.2233 0.9840 0.9840
0.6220 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21195.53660402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.70338873
PAW double counting = 17926.30346688 -17781.25435157
entropy T*S EENTRO = 0.01160821
eigenvalues EBANDS = -2125.30063442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19191796 eV
energy without entropy = -375.20352617 energy(sigma->0) = -375.19578736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4594698E-02 (-0.1764902E-04)
number of electron 184.0000125 magnetization
augmentation part 6.0033062 magnetization
Broyden mixing:
rms(total) = 0.24267E-02 rms(broyden)= 0.24263E-02
rms(prec ) = 0.32592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8241
6.9660 3.2412 2.3883 2.1543 1.0384 1.0384 0.6219 1.2085 1.2085 1.0362
1.0362 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21196.30203689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.70036947
PAW double counting = 17933.25230337 -17788.20419032
entropy T*S EENTRO = 0.01160810
eigenvalues EBANDS = -2124.53577461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19651266 eV
energy without entropy = -375.20812076 energy(sigma->0) = -375.20038202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6034925E-02 (-0.4212667E-04)
number of electron 184.0000125 magnetization
augmentation part 6.0033134 magnetization
Broyden mixing:
rms(total) = 0.16750E-02 rms(broyden)= 0.16742E-02
rms(prec ) = 0.20795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
7.0845 3.4999 2.3629 2.3629 1.3523 0.6219 1.0920 1.0920 0.9570 0.9570
1.0311 1.0311 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.33848059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.69080966
PAW double counting = 17938.73886572 -17793.69018150
entropy T*S EENTRO = 0.01160796
eigenvalues EBANDS = -2123.49637706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20254758 eV
energy without entropy = -375.21415554 energy(sigma->0) = -375.20641690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2108704E-02 (-0.1052775E-04)
number of electron 184.0000125 magnetization
augmentation part 6.0030284 magnetization
Broyden mixing:
rms(total) = 0.11420E-02 rms(broyden)= 0.11418E-02
rms(prec ) = 0.14340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
7.5186 3.9053 2.4274 2.4274 1.6905 1.0101 1.0101 1.1242 1.1242 0.6219
1.1934 1.0388 1.0388 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.52558496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68903226
PAW double counting = 17939.52784588 -17794.47958997
entropy T*S EENTRO = 0.01160799
eigenvalues EBANDS = -2123.30917572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20465629 eV
energy without entropy = -375.21626428 energy(sigma->0) = -375.20852562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1587919E-02 (-0.8743003E-05)
number of electron 184.0000125 magnetization
augmentation part 6.0030012 magnetization
Broyden mixing:
rms(total) = 0.88300E-03 rms(broyden)= 0.88251E-03
rms(prec ) = 0.10403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8195
7.5778 4.0298 2.5067 2.5067 1.3772 1.3772 0.9524 0.9524 0.6219 1.1502
1.1502 1.1588 0.8540 0.8540 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.68027012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68494021
PAW double counting = 17938.06100269 -17793.01291850
entropy T*S EENTRO = 0.01160800
eigenvalues EBANDS = -2123.15181472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20624420 eV
energy without entropy = -375.21785220 energy(sigma->0) = -375.21011354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3703833E-03 (-0.8698933E-06)
number of electron 184.0000125 magnetization
augmentation part 6.0029960 magnetization
Broyden mixing:
rms(total) = 0.64340E-03 rms(broyden)= 0.64333E-03
rms(prec ) = 0.78582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8870
7.9756 4.5267 2.6358 2.6358 1.7792 1.2678 1.2678 1.3324 1.0139 1.0139
0.6219 1.0936 1.0936 1.0189 1.0189 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.73127187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68491239
PAW double counting = 17937.76809287 -17792.71992517
entropy T*S EENTRO = 0.01160801
eigenvalues EBANDS = -2123.10123904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20661459 eV
energy without entropy = -375.21822259 energy(sigma->0) = -375.21048392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6566988E-03 (-0.3874777E-05)
number of electron 184.0000125 magnetization
augmentation part 6.0031133 magnetization
Broyden mixing:
rms(total) = 0.35583E-03 rms(broyden)= 0.35540E-03
rms(prec ) = 0.43684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
8.1523 4.9833 2.6913 2.6913 2.1647 1.3150 1.3150 1.0154 1.0154 0.6219
1.1969 1.1969 1.0062 1.0062 0.9966 0.9966 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.78406925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68296663
PAW double counting = 17936.70600728 -17791.65767719
entropy T*S EENTRO = 0.01160801
eigenvalues EBANDS = -2123.04731501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20727129 eV
energy without entropy = -375.21887929 energy(sigma->0) = -375.21114062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1715526E-03 (-0.5983024E-06)
number of electron 184.0000125 magnetization
augmentation part 6.0030587 magnetization
Broyden mixing:
rms(total) = 0.27290E-03 rms(broyden)= 0.27277E-03
rms(prec ) = 0.32978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
8.3703 5.4756 3.0195 2.5057 2.2560 1.3134 1.3134 0.6219 1.0026 1.0026
1.1152 1.1152 1.1596 1.1596 1.2489 0.9553 0.9553 0.9296 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.82106052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68389065
PAW double counting = 17937.00477805 -17791.95664752
entropy T*S EENTRO = 0.01160801
eigenvalues EBANDS = -2123.01121975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20744284 eV
energy without entropy = -375.21905085 energy(sigma->0) = -375.21131218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1059617E-03 (-0.4585457E-06)
number of electron 184.0000125 magnetization
augmentation part 6.0030263 magnetization
Broyden mixing:
rms(total) = 0.16552E-03 rms(broyden)= 0.16539E-03
rms(prec ) = 0.21015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
8.4976 5.7138 3.0836 2.4694 2.2491 1.2932 1.2932 1.6289 1.0221 1.0221
0.6219 1.0626 1.0626 1.1441 1.1441 1.0115 1.0115 0.9240 0.8802 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.83745756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68378113
PAW double counting = 17936.96515108 -17791.91705243
entropy T*S EENTRO = 0.01160800
eigenvalues EBANDS = -2122.99478725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20754880 eV
energy without entropy = -375.21915680 energy(sigma->0) = -375.21141813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5149383E-04 (-0.1397632E-06)
number of electron 184.0000125 magnetization
augmentation part 6.0030351 magnetization
Broyden mixing:
rms(total) = 0.91517E-04 rms(broyden)= 0.91462E-04
rms(prec ) = 0.13295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
8.6322 6.0704 3.5115 2.4890 2.4890 1.9891 1.2839 1.2839 1.1890 1.1890
1.0078 1.0078 0.6219 1.0976 1.0976 1.1231 1.1231 0.9675 0.9675 0.8680
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.84477321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68348373
PAW double counting = 17936.87660953 -17791.82842254
entropy T*S EENTRO = 0.01160800
eigenvalues EBANDS = -2122.98731404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20760029 eV
energy without entropy = -375.21920829 energy(sigma->0) = -375.21146963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6408564E-04 (-0.2421475E-06)
number of electron 184.0000125 magnetization
augmentation part 6.0030512 magnetization
Broyden mixing:
rms(total) = 0.94432E-04 rms(broyden)= 0.94390E-04
rms(prec ) = 0.10868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
8.6461 6.3800 3.7450 2.5725 2.5725 2.2010 1.2489 1.2489 0.6219 1.0263
1.0263 1.1396 1.1396 1.2154 1.2154 1.1042 1.1042 0.9927 0.9927 0.9048
0.9048 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.85562570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68346707
PAW double counting = 17936.81256508 -17791.76431390
entropy T*S EENTRO = 0.01160799
eigenvalues EBANDS = -2122.97657317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20766438 eV
energy without entropy = -375.21927237 energy(sigma->0) = -375.21153371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1807386E-04 (-0.8562434E-07)
number of electron 184.0000125 magnetization
augmentation part 6.0030431 magnetization
Broyden mixing:
rms(total) = 0.51780E-04 rms(broyden)= 0.51767E-04
rms(prec ) = 0.62597E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
8.7094 6.7667 4.2854 2.5919 2.5919 2.1131 1.3151 1.3151 1.4949 1.4949
1.1366 1.1366 1.0176 1.0176 1.1382 1.1382 0.6219 1.0339 1.0339 0.8909
0.8909 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.86087524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68357959
PAW double counting = 17936.96677786 -17791.91855329
entropy T*S EENTRO = 0.01160799
eigenvalues EBANDS = -2122.97142759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20768245 eV
energy without entropy = -375.21929044 energy(sigma->0) = -375.21155178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1119654E-04 (-0.6878479E-07)
number of electron 184.0000125 magnetization
augmentation part 6.0030320 magnetization
Broyden mixing:
rms(total) = 0.67027E-04 rms(broyden)= 0.66994E-04
rms(prec ) = 0.72203E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
8.8074 6.8974 4.4738 2.8941 2.4684 2.0571 2.0571 1.2281 1.2281 1.2132
1.2132 1.0142 1.0142 1.1051 1.1051 1.1899 1.1899 0.6219 0.9944 0.9944
0.8802 0.8802 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.86519282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68368096
PAW double counting = 17936.98613051 -17791.93791166
entropy T*S EENTRO = 0.01160799
eigenvalues EBANDS = -2122.96721687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20769365 eV
energy without entropy = -375.21930164 energy(sigma->0) = -375.21156298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5130561E-05 (-0.2734255E-07)
number of electron 184.0000125 magnetization
augmentation part 6.0030320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.63950264
-Hartree energ DENC = -21197.86584077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68360515
PAW double counting = 17936.93202452 -17791.88379145
entropy T*S EENTRO = 0.01160799
eigenvalues EBANDS = -2122.96651245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20769878 eV
energy without entropy = -375.21930677 energy(sigma->0) = -375.21156811
--------------------------------------------------------------------------------------------------------
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 -57.6414 2 -57.7450 3 -58.1154 4 -57.9907 5 -57.6616
6 -57.5307 7 -93.4487 8 -93.5616 9 -94.2722 10 -92.6031
11 -92.9832 12 -93.8785 13 -93.5897 14 -92.9780 15 -92.8626
16 -92.8036 17 -79.8507 18 -80.3417 19 -80.6422 20 -80.4142
21 -80.3512 22 -79.6898 23 -80.1788 24 -80.0857 25 -72.0394
26 -72.4825 27 -71.3677 28 -71.9244 29 -72.1677 30 -72.2196
31 -41.9686 32 -41.8158 33 -43.7979 34 -41.4635 35 -41.3928
36 -41.5346 37 -41.9256 38 -41.9781 39 -41.9163 40 -44.8855
41 -44.7839 42 -41.5959 43 -40.9874 44 -39.4988 45 -38.9931
46 -40.0538 47 -40.1791 48 -43.2797 49 -43.1473 50 -41.4539
51 -40.6199 52 -41.7175 53 -41.7980 54 -43.7753 55 -41.7283
56 -41.3177 57 -41.4304 58 -41.2239 59 -41.2820 60 -41.1283
61 -44.5481 62 -44.7411 63 -39.7543 64 -39.6278 65 -39.8208
66 -39.6651 67 -39.6937 68 -39.8118 69 -43.0995 70 -42.7432
71 -42.9075 72 -42.8965
E-fermi : -4.3750 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2049 2.00000
2 -24.7598 2.00000
3 -24.6720 2.00000
4 -24.5725 2.00000
5 -24.4737 2.00000
6 -24.2587 2.00000
7 -24.0623 2.00000
8 -23.5998 2.00000
9 -20.6440 2.00000
10 -20.3625 2.00000
11 -20.2437 2.00000
12 -19.6429 2.00000
13 -19.3007 2.00000
14 -18.0845 2.00000
15 -17.4986 2.00000
16 -17.0357 2.00000
17 -16.9527 2.00000
18 -16.5622 2.00000
19 -16.5373 2.00000
20 -16.2291 2.00000
21 -13.7675 2.00000
22 -13.5604 2.00000
23 -13.4201 2.00000
24 -13.2973 2.00000
25 -12.9150 2.00000
26 -12.7236 2.00000
27 -12.6902 2.00000
28 -12.5733 2.00000
29 -12.4782 2.00000
30 -12.3051 2.00000
31 -11.8916 2.00000
32 -11.3577 2.00000
33 -11.3448 2.00000
34 -11.2598 2.00000
35 -11.2424 2.00000
36 -11.0242 2.00000
37 -10.6769 2.00000
38 -10.4548 2.00000
39 -10.2440 2.00000
40 -10.2043 2.00000
41 -10.0424 2.00000
42 -9.9137 2.00000
43 -9.8560 2.00000
44 -9.6942 2.00000
45 -9.6847 2.00000
46 -9.5485 2.00000
47 -9.5438 2.00000
48 -9.4657 2.00000
49 -9.3570 2.00000
50 -9.2425 2.00000
51 -9.2135 2.00000
52 -9.1177 2.00000
53 -8.9379 2.00000
54 -8.8820 2.00000
55 -8.7704 2.00000
56 -8.7516 2.00000
57 -8.6899 2.00000
58 -8.6634 2.00000
59 -8.5467 2.00000
60 -8.4864 2.00000
61 -8.4314 2.00000
62 -8.3799 2.00000
63 -8.2114 2.00000
64 -8.1785 2.00000
65 -8.1271 2.00000
66 -8.0288 2.00000
67 -8.0055 2.00000
68 -7.9443 2.00000
69 -7.8511 2.00000
70 -7.7528 2.00000
71 -7.6503 2.00000
72 -7.6178 2.00000
73 -7.4118 2.00000
74 -7.3765 2.00000
75 -7.3447 2.00000
76 -7.2785 2.00000
77 -7.1683 2.00000
78 -7.0055 2.00000
79 -6.9983 2.00000
80 -6.9388 2.00000
81 -6.8459 2.00000
82 -6.5824 2.00000
83 -6.2703 2.00000
84 -6.2596 2.00000
85 -5.9012 2.00000
86 -5.8775 2.00000
87 -5.8693 2.00000
88 -5.4863 2.00000
89 -5.2950 2.00000
90 -5.2688 2.00000
91 -5.0453 2.00002
92 -4.5433 1.99998
93 -2.9954 -0.00000
94 -0.9231 -0.00000
95 -0.7933 -0.00000
96 -0.4879 -0.00000
97 -0.3271 -0.00000
98 -0.2043 -0.00000
99 -0.1826 -0.00000
100 -0.1333 -0.00000
101 -0.0209 -0.00000
102 0.0246 -0.00000
103 0.1057 -0.00000
104 0.2515 -0.00000
105 0.2641 -0.00000
106 0.3008 -0.00000
107 0.3164 -0.00000
108 0.4060 -0.00000
109 0.4253 -0.00000
110 0.4472 -0.00000
111 0.5419 -0.00000
112 0.5627 -0.00000
113 0.6035 -0.00000
114 0.6376 -0.00000
115 0.6720 -0.00000
116 0.6971 -0.00000
117 0.7213 -0.00000
118 0.7487 -0.00000
119 0.7993 -0.00000
120 0.8182 -0.00000
121 0.8414 -0.00000
122 0.8651 -0.00000
123 0.8953 -0.00000
124 0.9187 -0.00000
125 0.9425 -0.00000
126 0.9760 0.00000
127 0.9974 0.00000
128 1.0098 0.00000
129 1.0879 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
10.186 13.545 0.001 0.003 0.000 -0.002 -0.010 -0.002
13.545 18.011 0.001 0.004 0.001 -0.003 -0.013 -0.002
0.001 0.001 -4.318 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.316 0.000 -0.003 8.444 -0.001
0.000 0.001 -0.003 0.000 -4.311 0.005 -0.001 8.435
-0.002 -0.003 8.447 -0.003 0.005 -18.660 0.006 -0.010
-0.010 -0.013 -0.003 8.444 -0.001 0.006 -18.654 0.002
-0.002 -0.002 0.005 -0.001 8.435 -0.010 0.002 -18.636
total augmentation occupancy for first ion, spin component: 1
7.574 -3.258 0.068 0.165 0.053 0.010 0.027 0.010
-3.258 1.429 -0.047 -0.135 -0.034 -0.005 -0.015 -0.006
0.068 -0.047 1.604 -0.009 -0.005 0.140 -0.005 0.006
0.165 -0.135 -0.009 1.616 0.030 -0.005 0.137 0.002
0.053 -0.034 -0.005 0.030 1.671 0.006 0.002 0.130
0.010 -0.005 0.140 -0.005 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.005 0.137 0.002 -0.001 0.012 0.000
0.010 -0.006 0.006 0.002 0.130 0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4188.64719 4412.34123 6240.63867 377.87032 -577.21528 1135.25808
Hartree 6224.92386 6580.53884 8392.40356 358.87467 -481.97649 1051.72611
E(xc) -719.87374 -720.16221 -719.48514 0.13566 -0.45905 -0.13972
Local -12404.98956-12994.10707-16586.69140 -734.47444 1036.12587 -2176.33535
n-local -60.98494 -55.15689 -62.40564 -0.46274 0.42985 3.95181
augment 10.52668 10.25265 8.78211 -0.06542 1.63315 -0.84351
Kinetic 2735.14742 2729.07161 2693.25786 -9.22655 23.33623 -11.44281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8403435 -24.4591007 -20.7372316 -7.3485104 1.8742756 2.1746130
in kB -2.4638538 -4.3542018 -3.6916358 -1.3081796 0.3336580 0.3871240
external PRESSURE = -3.5032305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.215E+02 -.542E+02 -.586E+02 0.222E+02 0.624E+02 0.610E+02 -.540E+00 -.736E+01 -.208E+01 0.154E-04 -.980E-05 -.133E-04
-.783E+02 0.543E+02 -.461E+02 0.833E+02 -.576E+02 0.475E+02 -.563E+01 0.353E+01 -.170E+01 0.911E-05 0.375E-05 -.188E-04
-.697E+02 0.126E+02 0.663E+02 0.749E+02 -.110E+02 -.713E+02 -.513E+01 -.141E+01 0.489E+01 -.113E-04 0.121E-04 0.248E-04
-.338E+02 0.857E+02 -.284E+02 0.355E+02 -.913E+02 0.324E+02 -.184E+01 0.568E+01 -.389E+01 -.895E-05 0.399E-04 -.944E-05
-----------------------------------------------------------------------------------------------
0.220E+02 -.253E+02 -.234E+02 0.227E-12 -.284E-12 0.114E-12 -.219E+02 0.253E+02 0.234E+02 0.791E-03 -.360E-03 -.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76428 10.49082 5.20476 -0.227122 -0.097243 -0.061389
8.42393 7.87355 4.51136 -0.157699 -0.095042 0.020523
4.51996 9.06014 3.73348 -0.166423 0.043565 -0.088488
19.91059 12.97545 6.98467 -1.403731 1.433269 0.531601
17.48254 11.49689 8.26241 -1.161811 -1.215709 0.830785
17.58634 15.46491 6.94521 0.179512 -0.213179 -0.123655
8.32571 9.73442 4.58716 0.108079 -0.194372 0.134823
5.40763 10.67815 3.99737 0.104041 -0.142119 0.076594
10.87959 10.61269 5.73176 0.958350 -1.443210 -0.221666
13.15932 9.25964 4.81140 -0.215187 -1.367571 -0.363104
11.49160 8.24192 7.52863 0.063413 0.962822 -0.627485
18.45490 11.56155 6.67894 2.801178 -1.441778 1.237655
19.23934 14.66236 6.25851 -1.027350 0.523203 0.362566
18.87095 8.45994 6.20889 -0.243359 -0.880093 -0.207147
16.73949 6.51007 5.17617 0.251846 0.351246 0.049640
16.65380 7.36667 8.10541 0.472357 0.064381 0.363476
8.80647 10.31342 3.11018 -0.137758 0.066347 0.202294
9.25394 10.34048 5.86568 1.317500 0.172106 -0.821063
6.18895 11.22542 2.62261 -0.265528 0.170476 -0.295991
4.35861 11.87995 4.43898 -0.599336 0.006006 0.049251
17.40174 11.91833 5.48560 0.626723 1.400991 -2.317758
19.17984 10.01380 6.60674 -0.955303 1.686990 -0.507317
18.89884 14.43631 4.64186 0.323357 -0.438239 -0.292206
20.34220 15.92869 6.35302 0.024752 -0.883882 -0.790289
11.73709 9.08836 5.94026 0.112291 0.707463 0.558265
10.76951 9.12094 8.82828 0.232787 0.433759 0.177274
12.90444 10.70530 3.92954 -0.516622 1.593547 1.552607
17.36589 7.57203 6.50764 -0.331565 -0.313651 -0.350924
17.76936 7.70156 9.39551 0.251464 -1.235169 -0.211893
17.74400 5.23112 4.56455 0.014980 0.044009 0.240779
6.50056 9.91455 6.10206 -0.241254 0.001586 0.064535
7.11863 11.47297 5.55037 -0.153549 0.119151 0.014594
8.10602 10.82108 2.63864 0.146687 -0.045231 0.154004
8.26794 7.41344 5.50052 -0.007885 0.001551 -0.068775
9.38440 7.50658 4.11330 -0.046326 0.161508 0.052135
7.63148 7.51252 3.82839 0.102856 -0.011020 0.111655
3.72446 9.18157 2.98524 -0.103274 -0.123992 -0.040781
4.06083 8.72806 4.67775 -0.056504 -0.028675 -0.016417
5.18993 8.25512 3.39408 0.012187 0.089114 -0.010706
5.62765 11.65963 1.95313 0.175626 -0.079802 0.112647
3.52930 11.57838 4.85371 0.145438 0.192199 -0.101755
11.04397 11.11343 4.09316 1.234400 2.730289 -0.495868
11.26612 11.70216 6.57864 0.197341 0.718584 0.466130
14.39777 9.38961 5.61528 0.298649 -0.408964 0.256786
13.17055 7.87196 3.89050 0.019007 1.725110 1.014626
10.57574 7.15423 7.30672 -0.601152 -0.768867 -0.294044
12.73709 7.76176 8.11247 0.670895 -0.143991 -0.063729
9.83196 9.47626 8.80219 -0.836612 -0.060802 -0.324609
11.24295 9.70383 9.51387 0.554625 -0.159561 -0.147149
13.21760 11.65767 4.46317 -0.815788 -2.648737 -1.276663
11.08655 12.34090 4.16159 -1.330533 -2.060280 0.301014
19.84894 13.13837 8.08662 -1.079156 -0.073356 0.135513
21.00695 13.19806 7.11744 -0.117407 -1.248894 -1.619081
17.67742 12.44810 4.62974 -0.445053 -1.224335 2.318094
17.86856 12.31116 8.85469 -0.681458 1.106283 0.301478
17.30375 10.71179 9.07722 1.325879 0.021827 -1.274187
16.42568 11.48443 7.94796 -0.164623 1.269528 0.046317
17.49174 16.46897 6.49596 0.330055 0.010444 -0.128893
17.54470 15.64414 8.02479 0.213863 -0.104044 0.299041
16.61605 14.99892 6.69507 0.352179 -0.427804 -0.073910
18.94201 15.12525 3.95555 0.061727 -0.040832 0.446019
20.40864 16.35722 7.20266 0.076537 0.445225 0.739233
19.01593 8.28820 4.73670 0.130835 0.011362 -0.141373
19.94638 7.83845 6.98110 0.377037 -0.499697 0.114107
15.48746 5.82484 5.64450 0.198351 0.240492 0.180149
16.46254 7.33919 3.96425 0.044856 0.042583 0.149536
15.58540 8.35814 8.42361 -0.103216 0.031480 -0.232220
16.09418 5.97413 8.24045 0.168042 0.203201 -0.115747
17.84769 8.65954 9.65998 0.170887 0.851428 0.372784
18.62305 7.17538 9.63969 -0.585961 0.288190 -0.316317
18.47461 5.43410 3.88827 0.033143 0.109943 -0.045736
18.01627 4.42712 5.12953 -0.105187 0.088883 0.029808
-----------------------------------------------------------------------------------
total drift: 0.051737 0.005711 0.004854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.2076987805 eV
energy without entropy= -375.2193067703 energy(sigma->0) = -375.21156811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.522 0.014 2.211
2 0.671 1.501 0.017 2.189
3 0.672 1.508 0.017 2.197
4 0.663 1.405 0.013 2.081
5 0.670 1.502 0.016 2.188
6 0.671 1.477 0.017 2.165
7 0.676 0.965 0.321 1.962
8 0.676 0.982 0.332 1.990
9 0.680 0.891 0.268 1.838
10 0.677 0.930 0.218 1.825
11 0.681 0.981 0.227 1.889
12 0.656 0.891 0.303 1.850
13 0.665 0.902 0.290 1.857
14 0.675 0.963 0.276 1.914
15 0.676 0.951 0.216 1.844
16 0.678 0.968 0.231 1.876
17 1.244 2.944 0.010 4.198
18 1.254 2.926 0.007 4.187
19 1.243 2.949 0.010 4.202
20 1.247 2.942 0.011 4.200
21 1.245 2.917 0.009 4.171
22 1.244 2.940 0.005 4.190
23 1.235 2.959 0.009 4.203
24 1.246 2.946 0.011 4.203
25 0.984 2.128 0.006 3.118
26 0.965 2.240 0.014 3.219
27 1.020 1.994 0.009 3.024
28 0.974 2.156 0.006 3.136
29 0.961 2.237 0.014 3.212
30 0.965 2.227 0.014 3.205
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.114 0.001 0.000 0.116
43 0.157 0.001 0.000 0.157
44 0.152 0.001 0.000 0.153
45 0.134 0.000 0.000 0.135
46 0.159 0.001 0.000 0.159
47 0.155 0.001 0.000 0.155
48 0.166 0.004 0.000 0.170
49 0.161 0.004 0.000 0.165
50 0.137 0.002 0.000 0.139
51 0.112 0.000 0.000 0.112
52 0.158 0.002 0.000 0.161
53 0.151 0.002 0.000 0.153
54 0.131 0.004 0.000 0.135
55 0.166 0.002 0.000 0.168
56 0.152 0.002 0.000 0.154
57 0.160 0.002 0.000 0.162
58 0.162 0.002 0.000 0.164
59 0.164 0.002 0.000 0.166
60 0.161 0.002 0.000 0.163
61 0.152 0.006 0.000 0.158
62 0.160 0.006 0.000 0.167
63 0.153 0.001 0.000 0.154
64 0.156 0.001 0.000 0.157
65 0.150 0.001 0.000 0.150
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.150
69 0.167 0.004 0.000 0.171
70 0.157 0.004 0.000 0.161
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.04 54.95 2.92 90.91
total amount of memory used by VASP MPI-rank0 563056. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8024. 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): 720.971
User time (sec): 637.507
System time (sec): 83.464
Elapsed time (sec): 720.576
Maximum memory used (kb): 1292760.
Average memory used (kb): N/A
Minor page faults: 361847
Major page faults: 0
Voluntary context switches: 12616