./iterations/neb0_image08_iter15_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 01:22:56
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.547 0.584 0.484- 56 1.09 55 1.09 57 1.10 12 1.83
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.72 27 1.74
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.83 4 1.86
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.453- 12 1.64 14 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.72 9 1.75 11 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72
27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.74
28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.50
45 0.458 0.455 0.273- 10 1.47
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.499 0.568 0.331- 27 1.02
51 0.477 0.576 0.429- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.555- 5 1.09
56 0.528 0.544 0.453- 5 1.09
57 0.529 0.631 0.469- 5 1.10
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 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)
0.220937310 0.525811620 0.335520420
0.272907170 0.395631600 0.286658900
0.142697730 0.454581260 0.236774410
0.639759070 0.640274830 0.477057820
0.546573730 0.584282730 0.484033810
0.589335980 0.777114390 0.477016190
0.274890930 0.488816070 0.293723400
0.174267200 0.534282280 0.254493690
0.366326720 0.538014640 0.369649280
0.453794820 0.471901990 0.368160380
0.380533970 0.420981660 0.494651480
0.601245520 0.576701380 0.430237310
0.636968840 0.726678430 0.432304040
0.630048250 0.423388380 0.425712910
0.565331670 0.321881330 0.355285590
0.559989810 0.368028290 0.549995250
0.287451370 0.521895540 0.195897010
0.314828630 0.509199900 0.364608690
0.198759840 0.560218350 0.160250190
0.138897900 0.595346510 0.281439540
0.596980390 0.584598820 0.320340350
0.619530340 0.501338210 0.453399530
0.632624140 0.715836370 0.321796500
0.684520130 0.768075150 0.447954690
0.400626160 0.474878790 0.411737900
0.351524950 0.458680210 0.579720450
0.471851990 0.554340060 0.368277480
0.584741610 0.371433190 0.443856700
0.595353480 0.386787170 0.636987050
0.600164840 0.259329850 0.317751470
0.209329550 0.497185970 0.393978910
0.228788170 0.576642890 0.359675250
0.261939210 0.542022220 0.165126200
0.267748110 0.372649080 0.352490810
0.304620670 0.376588270 0.259909060
0.246130670 0.378537530 0.241972590
0.116186100 0.460777200 0.186708090
0.127160670 0.436833870 0.298964340
0.165103160 0.414775640 0.213151430
0.180234220 0.583226120 0.117011520
0.110511450 0.583046260 0.307522880
0.382674270 0.557993560 0.279931000
0.365221660 0.596810230 0.430765490
0.479532330 0.422048020 0.422574520
0.457656270 0.455471660 0.272704530
0.349260950 0.371789440 0.453888360
0.420178620 0.386695070 0.533303870
0.319975370 0.475185170 0.568591110
0.367543090 0.489081430 0.623539570
0.498939140 0.567702220 0.330808850
0.477117170 0.576220510 0.428707160
0.635106300 0.641495530 0.550022370
0.673602390 0.621406670 0.464720040
0.609679840 0.626687110 0.297935160
0.543909600 0.572945240 0.554942090
0.528141930 0.543567810 0.452951640
0.529281620 0.631479010 0.468528750
0.588558650 0.827554230 0.447629210
0.591370100 0.782645590 0.549967450
0.557247040 0.752997080 0.461852590
0.640615000 0.753283640 0.283877300
0.684868800 0.803090930 0.492587850
0.641614710 0.418559670 0.328915640
0.669278820 0.403280050 0.480485810
0.523450530 0.290225670 0.388169500
0.557015960 0.365025000 0.275858790
0.522997760 0.417464270 0.557109070
0.542859640 0.298601470 0.562084820
0.601855920 0.435411440 0.652259750
0.622379750 0.357690150 0.650446190
0.624805850 0.270562550 0.273729340
0.609722280 0.221718470 0.359116800
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)
0.22093731 0.52581162 0.33552042
0.27290717 0.39563160 0.28665890
0.14269773 0.45458126 0.23677441
0.63975907 0.64027483 0.47705782
0.54657373 0.58428273 0.48403381
0.58933598 0.77711439 0.47701619
0.27489093 0.48881607 0.29372340
0.17426720 0.53428228 0.25449369
0.36632672 0.53801464 0.36964928
0.45379482 0.47190199 0.36816038
0.38053397 0.42098166 0.49465148
0.60124552 0.57670138 0.43023731
0.63696884 0.72667843 0.43230404
0.63004825 0.42338838 0.42571291
0.56533167 0.32188133 0.35528559
0.55998981 0.36802829 0.54999525
0.28745137 0.52189554 0.19589701
0.31482863 0.50919990 0.36460869
0.19875984 0.56021835 0.16025019
0.13889790 0.59534651 0.28143954
0.59698039 0.58459882 0.32034035
0.61953034 0.50133821 0.45339953
0.63262414 0.71583637 0.32179650
0.68452013 0.76807515 0.44795469
0.40062616 0.47487879 0.41173790
0.35152495 0.45868021 0.57972045
0.47185199 0.55434006 0.36827748
0.58474161 0.37143319 0.44385670
0.59535348 0.38678717 0.63698705
0.60016484 0.25932985 0.31775147
0.20932955 0.49718597 0.39397891
0.22878817 0.57664289 0.35967525
0.26193921 0.54202222 0.16512620
0.26774811 0.37264908 0.35249081
0.30462067 0.37658827 0.25990906
0.24613067 0.37853753 0.24197259
0.11618610 0.46077720 0.18670809
0.12716067 0.43683387 0.29896434
0.16510316 0.41477564 0.21315143
0.18023422 0.58322612 0.11701152
0.11051145 0.58304626 0.30752288
0.38267427 0.55799356 0.27993100
0.36522166 0.59681023 0.43076549
0.47953233 0.42204802 0.42257452
0.45765627 0.45547166 0.27270453
0.34926095 0.37178944 0.45388836
0.42017862 0.38669507 0.53330387
0.31997537 0.47518517 0.56859111
0.36754309 0.48908143 0.62353957
0.49893914 0.56770222 0.33080885
0.47711717 0.57622051 0.42870716
0.63510630 0.64149553 0.55002237
0.67360239 0.62140667 0.46472004
0.60967984 0.62668711 0.29793516
0.54390960 0.57294524 0.55494209
0.52814193 0.54356781 0.45295164
0.52928162 0.63147901 0.46852875
0.58855865 0.82755423 0.44762921
0.59137010 0.78264559 0.54996745
0.55724704 0.75299708 0.46185259
0.64061500 0.75328364 0.28387730
0.68486880 0.80309093 0.49258785
0.64161471 0.41855967 0.32891564
0.66927882 0.40328005 0.48048581
0.52345053 0.29022567 0.38816950
0.55701596 0.36502500 0.27585879
0.52299776 0.41746427 0.55710907
0.54285964 0.29860147 0.56208482
0.60185592 0.43541144 0.65225975
0.62237975 0.35769015 0.65044619
0.62480585 0.27056255 0.27372934
0.60972228 0.22171847 0.35911680
position of ions in cartesian coordinates (Angst):
6.62811930 10.51623240 5.03280630
8.18721510 7.91263200 4.29988350
4.28093190 9.09162520 3.55161615
19.19277210 12.80549660 7.15586730
16.39721190 11.68565460 7.26050715
17.68007940 15.54228780 7.15524285
8.24672790 9.77632140 4.40585100
5.22801600 10.68564560 3.81740535
10.98980160 10.76029280 5.54473920
13.61384460 9.43803980 5.52240570
11.41601910 8.41963320 7.41977220
18.03736560 11.53402760 6.45355965
19.10906520 14.53356860 6.48456060
18.90144750 8.46776760 6.38569365
16.95995010 6.43762660 5.32928385
16.79969430 7.36056580 8.24992875
8.62354110 10.43791080 2.93845515
9.44485890 10.18399800 5.46913035
5.96279520 11.20436700 2.40375285
4.16693700 11.90693020 4.22159310
17.90941170 11.69197640 4.80510525
18.58591020 10.02676420 6.80099295
18.97872420 14.31672740 4.82694750
20.53560390 15.36150300 6.71932035
12.01878480 9.49757580 6.17606850
10.54574850 9.17360420 8.69580675
14.15555970 11.08680120 5.52416220
17.54224830 7.42866380 6.65785050
17.86060440 7.73574340 9.55480575
18.00494520 5.18659700 4.76627205
6.27988650 9.94371940 5.90968365
6.86364510 11.53285780 5.39512875
7.85817630 10.84044440 2.47689300
8.03244330 7.45298160 5.28736215
9.13862010 7.53176540 3.89863590
7.38392010 7.57075060 3.62958885
3.48558300 9.21554400 2.80062135
3.81482010 8.73667740 4.48446510
4.95309480 8.29551280 3.19727145
5.40702660 11.66452240 1.75517280
3.31534350 11.66092520 4.61284320
11.48022810 11.15987120 4.19896500
10.95664980 11.93620460 6.46148235
14.38596990 8.44096040 6.33861780
13.72968810 9.10943320 4.09056795
10.47782850 7.43578880 6.80832540
12.60535860 7.73390140 7.99955805
9.59926110 9.50370340 8.52886665
11.02629270 9.78162860 9.35309355
14.96817420 11.35404440 4.96213275
14.31351510 11.52441020 6.43060740
19.05318900 12.82991060 8.25033555
20.20807170 12.42813340 6.97080060
18.29039520 12.53374220 4.46902740
16.31728800 11.45890480 8.32413135
15.84425790 10.87135620 6.79427460
15.87844860 12.62958020 7.02793125
17.65675950 16.55108460 6.71443815
17.74110300 15.65291180 8.24951175
16.71741120 15.05994160 6.92778885
19.21845000 15.06567280 4.25815950
20.54606400 16.06181860 7.38881775
19.24844130 8.37119340 4.93373460
20.07836460 8.06560100 7.20728715
15.70351590 5.80451340 5.82254250
16.71047880 7.30050000 4.13788185
15.68993280 8.34928540 8.35663605
16.28578920 5.97202940 8.43127230
18.05567760 8.70822880 9.78389625
18.67139250 7.15380300 9.75669285
18.74417550 5.41125100 4.10594010
18.29166840 4.43436940 5.38675200
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1431 (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) : 0.1453446E+04 (-0.4426149E+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 = 15348.16987474
-Hartree energ DENC = -20860.33511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71955862
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04076570
eigenvalues EBANDS = -1104.91717564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.44632814 eV
energy without entropy = 1453.48709384 energy(sigma->0) = 1453.45991671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222959E+04 (-0.1147531E+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 = 15348.16987474
-Hartree energ DENC = -20860.33511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71955862
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06222600
eigenvalues EBANDS = -2327.97959091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.48690457 eV
energy without entropy = 230.42467857 energy(sigma->0) = 230.46616257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5908813E+03 (-0.5874571E+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 = 15348.16987474
-Hartree energ DENC = -20860.33511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71955862
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03285806
eigenvalues EBANDS = -2918.83147753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.39434999 eV
energy without entropy = -360.42720805 energy(sigma->0) = -360.40530267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7235256E+02 (-0.7206303E+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 = 15348.16987474
-Hartree energ DENC = -20860.33511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71955862
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03824309
eigenvalues EBANDS = -2991.18941862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.74690604 eV
energy without entropy = -432.78514913 energy(sigma->0) = -432.75965374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1641122E+01 (-0.1638320E+01)
number of electron 183.9999980 magnetization
augmentation part 8.2801876 magnetization
Broyden mixing:
rms(total) = 0.42716E+01 rms(broyden)= 0.42691E+01
rms(prec ) = 0.44310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -20860.33511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71955862
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03864309
eigenvalues EBANDS = -2992.83094013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.38802756 eV
energy without entropy = -434.42667064 energy(sigma->0) = -434.40090859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585554E+02 (-0.1471756E+02)
number of electron 183.9999986 magnetization
augmentation part 6.3892509 magnetization
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20851E+01
rms(prec ) = 0.21242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21288.49180199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.92254505
PAW double counting = 10157.48944303 -10012.00638105
entropy T*S EENTRO = 0.04729787
eigenvalues EBANDS = -2538.90517259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53248935 eV
energy without entropy = -388.57978722 energy(sigma->0) = -388.54825531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467756E+01 (-0.1336197E+01)
number of electron 183.9999987 magnetization
augmentation part 6.0999815 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21432.41568156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.10929742
PAW double counting = 15112.91805531 -14968.17183952
entropy T*S EENTRO = 0.03804285
eigenvalues EBANDS = -2398.95418839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.06473356 eV
energy without entropy = -385.10277641 energy(sigma->0) = -385.07741451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1433697E+01 (-0.2747405E+00)
number of electron 183.9999986 magnetization
augmentation part 6.1955409 magnetization
Broyden mixing:
rms(total) = 0.43741E+00 rms(broyden)= 0.43732E+00
rms(prec ) = 0.45648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.2347 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21506.89254250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.07102470
PAW double counting = 17370.79363664 -17226.26576278
entropy T*S EENTRO = 0.03982754
eigenvalues EBANDS = -2326.78880082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63103689 eV
energy without entropy = -383.67086443 energy(sigma->0) = -383.64431274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5273763E+00 (-0.1407413E+00)
number of electron 183.9999986 magnetization
augmentation part 6.1689268 magnetization
Broyden mixing:
rms(total) = 0.13217E+00 rms(broyden)= 0.13203E+00
rms(prec ) = 0.15118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.2852 1.1168 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21587.30849723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08436108
PAW double counting = 19026.29853887 -18882.07192586
entropy T*S EENTRO = 0.02396750
eigenvalues EBANDS = -2249.54168534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10366064 eV
energy without entropy = -383.12762814 energy(sigma->0) = -383.11164981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1020882E+00 (-0.1691662E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1585260 magnetization
Broyden mixing:
rms(total) = 0.96718E-01 rms(broyden)= 0.96677E-01
rms(prec ) = 0.11526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.2444 1.2890 0.8944 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21607.31637026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64153485
PAW double counting = 19133.31844682 -18989.07127939
entropy T*S EENTRO = 0.05106636
eigenvalues EBANDS = -2230.03655114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00157244 eV
energy without entropy = -383.05263880 energy(sigma->0) = -383.01859456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6125532E-02 (-0.3917296E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1594152 magnetization
Broyden mixing:
rms(total) = 0.85373E-01 rms(broyden)= 0.85220E-01
rms(prec ) = 0.99253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.2614 1.4137 1.0026 1.0026 0.7756 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21623.92852260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91323858
PAW double counting = 19135.32835996 -18991.02347218
entropy T*S EENTRO = 0.03432447
eigenvalues EBANDS = -2213.73095546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99544691 eV
energy without entropy = -383.02977138 energy(sigma->0) = -383.00688840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2564733E-01 (-0.1123658E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1549556 magnetization
Broyden mixing:
rms(total) = 0.82002E-01 rms(broyden)= 0.81824E-01
rms(prec ) = 0.95529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.2775 1.3390 0.9308 0.9308 0.6837 0.6837 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21632.90873652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11297158
PAW double counting = 19154.40458670 -19010.08747260
entropy T*S EENTRO = 0.04665051
eigenvalues EBANDS = -2204.94937958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96979957 eV
energy without entropy = -383.01645008 energy(sigma->0) = -382.98534974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9907532E-02 (-0.6955525E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1549906 magnetization
Broyden mixing:
rms(total) = 0.74389E-01 rms(broyden)= 0.74264E-01
rms(prec ) = 0.87670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
2.2217 1.4987 1.0201 1.0201 0.7101 0.7101 0.5656 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21634.55695198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13983520
PAW double counting = 19155.84708794 -19011.52746808
entropy T*S EENTRO = 0.05492363
eigenvalues EBANDS = -2203.32889907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95989204 eV
energy without entropy = -383.01481567 energy(sigma->0) = -382.97819992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.9714123E-02 (-0.4501450E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1528532 magnetization
Broyden mixing:
rms(total) = 0.46110E-01 rms(broyden)= 0.45911E-01
rms(prec ) = 0.59742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.3571 2.3571 1.1035 1.1035 0.7408 0.7408 0.7813 0.7813 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21639.28156407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20251482
PAW double counting = 19136.95744267 -18992.62175301
entropy T*S EENTRO = 0.04889698
eigenvalues EBANDS = -2198.66729564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95017792 eV
energy without entropy = -382.99907490 energy(sigma->0) = -382.96647691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6799582E-02 (-0.4759257E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1505360 magnetization
Broyden mixing:
rms(total) = 0.79681E-01 rms(broyden)= 0.79544E-01
rms(prec ) = 0.90669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.5860 2.5860 0.6814 0.6814 1.0981 1.0981 0.8442 0.8442 0.4635 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21662.33167378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54786745
PAW double counting = 19111.12553366 -18966.73118913
entropy T*S EENTRO = 0.05287124
eigenvalues EBANDS = -2176.01836810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94337834 eV
energy without entropy = -382.99624957 energy(sigma->0) = -382.96100208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8796619E-02 (-0.7271883E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1514368 magnetization
Broyden mixing:
rms(total) = 0.20470E-01 rms(broyden)= 0.20040E-01
rms(prec ) = 0.28244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.7134 2.7134 0.6795 0.6795 1.0669 1.0669 0.8837 0.7366 0.7366 0.4491
0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21670.44890340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66579812
PAW double counting = 19105.85844220 -18961.45151346
entropy T*S EENTRO = 0.05031541
eigenvalues EBANDS = -2168.02030090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93458172 eV
energy without entropy = -382.98489712 energy(sigma->0) = -382.95135352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4782674E-02 (-0.5868396E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1495807 magnetization
Broyden mixing:
rms(total) = 0.15466E-01 rms(broyden)= 0.15426E-01
rms(prec ) = 0.22137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
3.3720 2.5258 1.1835 1.1835 1.0488 1.0488 0.6638 0.6638 0.8072 0.5472
0.5472 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21677.29321356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74741810
PAW double counting = 19096.45581498 -18952.04262263
entropy T*S EENTRO = 0.05063734
eigenvalues EBANDS = -2161.26897896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93936439 eV
energy without entropy = -382.99000173 energy(sigma->0) = -382.95624350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9841015E-02 (-0.4127165E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1479729 magnetization
Broyden mixing:
rms(total) = 0.15119E-01 rms(broyden)= 0.15080E-01
rms(prec ) = 0.19177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
3.9363 2.4376 1.9800 0.6654 0.6654 1.1319 1.0706 0.8664 0.8664 0.8033
0.6667 0.5457 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21687.92655183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84157555
PAW double counting = 19080.00047447 -18935.57917790
entropy T*S EENTRO = 0.05009590
eigenvalues EBANDS = -2150.74720193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94920541 eV
energy without entropy = -382.99930131 energy(sigma->0) = -382.96590404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1103596E-01 (-0.3653879E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1472366 magnetization
Broyden mixing:
rms(total) = 0.11101E-01 rms(broyden)= 0.11096E-01
rms(prec ) = 0.13312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
4.4943 2.3665 2.3665 0.6611 0.6611 1.0207 1.0207 1.1427 0.9566 0.9566
0.6658 0.6658 0.5368 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21695.94329744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89622843
PAW double counting = 19073.39293958 -18928.97187343
entropy T*S EENTRO = 0.05055601
eigenvalues EBANDS = -2142.79637486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96024137 eV
energy without entropy = -383.01079738 energy(sigma->0) = -382.97709337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6855001E-02 (-0.1793683E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1484153 magnetization
Broyden mixing:
rms(total) = 0.72663E-02 rms(broyden)= 0.72345E-02
rms(prec ) = 0.85517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
4.8008 2.4376 2.4376 1.3156 1.3156 0.6628 0.6628 1.0627 1.0627 0.8232
0.8232 0.6895 0.6690 0.5431 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21699.27156349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90178084
PAW double counting = 19070.84905997 -18926.42555729
entropy T*S EENTRO = 0.05102456
eigenvalues EBANDS = -2139.48342129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96709637 eV
energy without entropy = -383.01812093 energy(sigma->0) = -382.98410456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6376219E-02 (-0.6385288E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1484535 magnetization
Broyden mixing:
rms(total) = 0.11239E-01 rms(broyden)= 0.11221E-01
rms(prec ) = 0.12735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
5.8702 2.5481 2.5125 1.3315 1.3315 0.6617 0.6617 1.2198 1.0118 1.0118
0.8357 0.8357 0.8213 0.6105 0.5529 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21701.12336553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90609919
PAW double counting = 19077.46844269 -18933.04511226
entropy T*S EENTRO = 0.05140122
eigenvalues EBANDS = -2137.64251824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97347259 eV
energy without entropy = -383.02487381 energy(sigma->0) = -382.99060633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4275903E-02 (-0.4822290E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1481029 magnetization
Broyden mixing:
rms(total) = 0.27906E-02 rms(broyden)= 0.27215E-02
rms(prec ) = 0.35002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
6.4615 2.8274 2.0576 2.0576 1.2267 1.2267 1.0621 1.0621 0.9609 0.9609
0.6615 0.6615 0.7288 0.7288 0.6239 0.5466 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21702.53715328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90121770
PAW double counting = 19077.16950790 -18932.74454003
entropy T*S EENTRO = 0.05056866
eigenvalues EBANDS = -2136.22892976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97774849 eV
energy without entropy = -383.02831715 energy(sigma->0) = -382.99460471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4117681E-02 (-0.3243407E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1479928 magnetization
Broyden mixing:
rms(total) = 0.26487E-02 rms(broyden)= 0.26426E-02
rms(prec ) = 0.31467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
7.0700 3.2394 2.3356 2.0751 0.6616 0.6616 1.0039 1.0039 1.2139 1.2139
1.0345 1.0345 0.8223 0.8223 0.6532 0.6532 0.5410 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.20962282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89547375
PAW double counting = 19079.20767315 -18934.78222471
entropy T*S EENTRO = 0.05068045
eigenvalues EBANDS = -2135.55542633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98186617 eV
energy without entropy = -383.03254662 energy(sigma->0) = -382.99875966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2550813E-02 (-0.1279185E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1478516 magnetization
Broyden mixing:
rms(total) = 0.24213E-02 rms(broyden)= 0.24207E-02
rms(prec ) = 0.27612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
7.2279 3.6420 2.3620 1.8797 1.4121 1.4121 0.6616 0.6616 1.0457 1.0457
0.9754 0.9754 0.9673 0.9673 0.6860 0.6860 0.6386 0.5435 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.59671708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89260489
PAW double counting = 19082.21998046 -18937.79519091
entropy T*S EENTRO = 0.05061914
eigenvalues EBANDS = -2135.16729382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98441698 eV
energy without entropy = -383.03503613 energy(sigma->0) = -383.00129003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1618751E-02 (-0.7572540E-05)
number of electron 183.9999986 magnetization
augmentation part 6.1479364 magnetization
Broyden mixing:
rms(total) = 0.12302E-02 rms(broyden)= 0.12270E-02
rms(prec ) = 0.14334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
7.5876 4.0244 2.3337 2.3337 1.5975 1.5975 0.6616 0.6616 0.9853 0.9853
1.0336 1.0336 1.0009 0.8470 0.8470 0.7125 0.7125 0.6524 0.5430 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.67664772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88841116
PAW double counting = 19082.17474511 -18937.75006588
entropy T*S EENTRO = 0.05066022
eigenvalues EBANDS = -2135.08471895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98603574 eV
energy without entropy = -383.03669595 energy(sigma->0) = -383.00292247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1037039E-02 (-0.5726998E-05)
number of electron 183.9999986 magnetization
augmentation part 6.1479448 magnetization
Broyden mixing:
rms(total) = 0.11320E-02 rms(broyden)= 0.11260E-02
rms(prec ) = 0.12763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
7.8038 4.3223 2.4982 2.4982 1.6348 1.6348 0.6616 0.6616 1.0204 1.0204
1.1010 1.1010 1.0242 0.8906 0.8906 0.7704 0.7704 0.6672 0.6672 0.5424
0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.76685396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88633080
PAW double counting = 19081.31824060 -18936.89331568
entropy T*S EENTRO = 0.05064589
eigenvalues EBANDS = -2134.99370075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98707278 eV
energy without entropy = -383.03771866 energy(sigma->0) = -383.00395474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3861814E-03 (-0.1111997E-05)
number of electron 183.9999986 magnetization
augmentation part 6.1479136 magnetization
Broyden mixing:
rms(total) = 0.89245E-03 rms(broyden)= 0.89190E-03
rms(prec ) = 0.99035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
8.2267 4.8145 2.6295 2.6295 1.7262 1.7262 1.3126 1.3126 0.6616 0.6616
0.9937 0.9937 0.9727 0.9727 0.9791 0.8730 0.8730 0.6999 0.6999 0.6692
0.5427 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.82134974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88614322
PAW double counting = 19080.91902902 -18936.49412941
entropy T*S EENTRO = 0.05069308
eigenvalues EBANDS = -2134.93942547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98745896 eV
energy without entropy = -383.03815204 energy(sigma->0) = -383.00435665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3080812E-03 (-0.1579022E-05)
number of electron 183.9999986 magnetization
augmentation part 6.1478716 magnetization
Broyden mixing:
rms(total) = 0.86832E-03 rms(broyden)= 0.86754E-03
rms(prec ) = 0.96608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
8.3632 5.2181 2.6473 2.6473 1.6874 1.6874 1.4475 0.6616 0.6616 1.2719
1.2719 1.0171 1.0171 1.0140 1.0140 0.2945 0.8024 0.8024 0.5426 0.8597
0.7059 0.7059 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.86868353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88604302
PAW double counting = 19080.92834412 -18936.50346988
entropy T*S EENTRO = 0.05066017
eigenvalues EBANDS = -2134.89224126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98776704 eV
energy without entropy = -383.03842721 energy(sigma->0) = -383.00465376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9265061E-04 (-0.8414229E-06)
number of electron 183.9999986 magnetization
augmentation part 6.1478835 magnetization
Broyden mixing:
rms(total) = 0.41411E-03 rms(broyden)= 0.41004E-03
rms(prec ) = 0.47415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
8.3931 5.3393 2.7796 2.6090 1.8239 1.8239 1.6735 0.6616 0.6616 1.2648
1.2648 1.0290 1.0290 0.9711 0.9711 0.2945 0.9186 0.9186 0.7969 0.7969
0.5425 0.6807 0.6807 0.7493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.88068540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88613586
PAW double counting = 19081.03278053 -18936.60798733
entropy T*S EENTRO = 0.05069943
eigenvalues EBANDS = -2134.88038311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98785969 eV
energy without entropy = -383.03855911 energy(sigma->0) = -383.00475950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6253551E-04 (-0.2900743E-06)
number of electron 183.9999986 magnetization
augmentation part 6.1478938 magnetization
Broyden mixing:
rms(total) = 0.32316E-03 rms(broyden)= 0.32256E-03
rms(prec ) = 0.37296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
8.5172 5.5958 2.9484 2.4925 1.9263 1.9263 1.3858 1.3858 0.6616 0.6616
1.3823 1.0285 1.0285 1.1724 1.1724 0.9664 0.9664 0.2945 0.8206 0.8206
0.5426 0.8069 0.6920 0.6920 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.88457548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88602677
PAW double counting = 19080.98098342 -18936.55618221
entropy T*S EENTRO = 0.05067882
eigenvalues EBANDS = -2134.87643387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98792222 eV
energy without entropy = -383.03860104 energy(sigma->0) = -383.00481516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4446963E-04 (-0.2031572E-06)
number of electron 183.9999986 magnetization
augmentation part 6.1478693 magnetization
Broyden mixing:
rms(total) = 0.22528E-03 rms(broyden)= 0.22355E-03
rms(prec ) = 0.25265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
8.6097 5.8616 3.2030 2.5344 1.9593 1.9593 1.7387 1.7387 0.6616 0.6616
1.2693 1.2693 1.0373 1.0373 0.2945 0.9250 0.9250 0.9849 0.9849 0.8295
0.8295 0.5426 0.6944 0.6944 0.7584 0.7584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.89263113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88616602
PAW double counting = 19080.96676830 -18936.54199727
entropy T*S EENTRO = 0.05065105
eigenvalues EBANDS = -2134.86850400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98796669 eV
energy without entropy = -383.03861775 energy(sigma->0) = -383.00485038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3150450E-04 (-0.9524209E-07)
number of electron 183.9999986 magnetization
augmentation part 6.1478640 magnetization
Broyden mixing:
rms(total) = 0.19928E-03 rms(broyden)= 0.19921E-03
rms(prec ) = 0.22055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
8.6246 6.2049 3.4556 2.4418 2.0183 2.0183 2.0399 1.2457 1.2457 0.6616
0.6616 1.0331 1.0331 1.2925 1.2925 1.2252 0.9794 0.9794 0.2945 1.0315
0.8104 0.8104 0.5426 0.8468 0.6946 0.6946 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.89762482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88613375
PAW double counting = 19080.85764830 -18936.43287281
entropy T*S EENTRO = 0.05065509
eigenvalues EBANDS = -2134.86351804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98799820 eV
energy without entropy = -383.03865328 energy(sigma->0) = -383.00488323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1840312E-04 (-0.7581007E-07)
number of electron 183.9999986 magnetization
augmentation part 6.1478774 magnetization
Broyden mixing:
rms(total) = 0.76741E-04 rms(broyden)= 0.75906E-04
rms(prec ) = 0.86700E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
8.7071 6.6670 4.1426 2.7122 2.7122 1.7819 1.7819 1.5435 1.5435 0.6616
0.6616 1.2676 1.2676 1.0797 1.0797 1.0418 1.0418 1.0981 0.9755 0.9755
0.2945 0.8224 0.8224 0.5426 0.8212 0.6940 0.6940 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.90028721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88607033
PAW double counting = 19080.85635512 -18936.43156945
entropy T*S EENTRO = 0.05066572
eigenvalues EBANDS = -2134.86083143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98801660 eV
energy without entropy = -383.03868232 energy(sigma->0) = -383.00490517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1185564E-04 (-0.5365178E-07)
number of electron 183.9999986 magnetization
augmentation part 6.1478869 magnetization
Broyden mixing:
rms(total) = 0.12170E-03 rms(broyden)= 0.12160E-03
rms(prec ) = 0.13068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
8.8012 6.8114 4.3866 2.6367 2.6367 2.0278 2.0278 1.8658 0.6616 0.6616
1.1510 1.1510 0.2945 1.0247 1.0247 1.1629 1.1629 0.9679 0.9679 1.1068
1.1068 0.5426 0.8154 0.8154 0.8718 0.8718 0.6940 0.6940 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.90579428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88609732
PAW double counting = 19080.90380052 -18936.47901073
entropy T*S EENTRO = 0.05066837
eigenvalues EBANDS = -2134.85536999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98802846 eV
energy without entropy = -383.03869682 energy(sigma->0) = -383.00491791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1974146E-05 (-0.1542748E-07)
number of electron 183.9999986 magnetization
augmentation part 6.1478869 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.16987474
-Hartree energ DENC = -21703.90783777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88613888
PAW double counting = 19080.86981661 -18936.44502497
entropy T*S EENTRO = 0.05066926
eigenvalues EBANDS = -2134.85337277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98803043 eV
energy without entropy = -383.03869970 energy(sigma->0) = -383.00492019
--------------------------------------------------------------------------------------------------------
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 -57.5542 2 -57.3943 3 -57.9454 4 -57.6342 5 -57.5186
6 -58.0442 7 -93.0302 8 -93.4965 9 -93.0021 10 -92.7453
11 -92.7229 12 -93.1812 13 -93.6052 14 -93.1487 15 -92.8017
16 -92.7700 17 -79.3324 18 -79.6629 19 -80.4080 20 -80.2215
21 -79.6513 22 -79.8765 23 -80.5302 24 -80.3114 25 -71.9602
26 -72.1668 27 -72.2083 28 -71.9287 29 -72.1471 30 -72.2876
31 -41.6718 32 -41.5775 33 -43.3794 34 -41.1913 35 -41.1479
36 -41.2530 37 -41.7431 38 -41.7780 39 -41.7113 40 -44.7322
41 -44.6695 42 -39.6908 43 -39.6988 44 -39.8132 45 -39.7939
46 -39.6644 47 -39.7686 48 -42.8923 49 -42.9121 50 -42.8275
51 -42.9543 52 -41.8099 53 -41.7516 54 -43.6276 55 -41.5563
56 -41.6231 57 -41.6417 58 -41.8335 59 -41.8616 60 -41.8097
61 -44.8463 62 -44.7545 63 -39.9253 64 -39.8497 65 -39.8257
66 -39.7951 67 -39.7318 68 -39.7842 69 -42.8906 70 -42.8903
71 -43.0187 72 -43.0369
E-fermi : -5.1685 XC(G=0): -1.0179 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0887 2.00000
2 -24.9840 2.00000
3 -24.5402 2.00000
4 -24.4272 2.00000
5 -24.2558 2.00000
6 -24.0247 2.00000
7 -23.7416 2.00000
8 -23.4916 2.00000
9 -20.6356 2.00000
10 -20.5045 2.00000
11 -20.3420 2.00000
12 -20.3100 2.00000
13 -19.5811 2.00000
14 -19.5503 2.00000
15 -17.3783 2.00000
16 -17.2022 2.00000
17 -16.9508 2.00000
18 -16.6723 2.00000
19 -16.5319 2.00000
20 -16.2470 2.00000
21 -13.7656 2.00000
22 -13.5701 2.00000
23 -13.4160 2.00000
24 -13.2068 2.00000
25 -12.8363 2.00000
26 -12.7528 2.00000
27 -12.5934 2.00000
28 -12.4905 2.00000
29 -12.3025 2.00000
30 -12.1170 2.00000
31 -11.7468 2.00000
32 -11.5910 2.00000
33 -11.4323 2.00000
34 -11.3122 2.00000
35 -11.2890 2.00000
36 -11.1135 2.00000
37 -10.6009 2.00000
38 -10.5338 2.00000
39 -10.2963 2.00000
40 -10.1610 2.00000
41 -10.1153 2.00000
42 -9.9026 2.00000
43 -9.8872 2.00000
44 -9.7615 2.00000
45 -9.7228 2.00000
46 -9.6893 2.00000
47 -9.6222 2.00000
48 -9.5312 2.00000
49 -9.4666 2.00000
50 -9.4230 2.00000
51 -9.3661 2.00000
52 -9.2758 2.00000
53 -9.1593 2.00000
54 -9.0689 2.00000
55 -9.0570 2.00000
56 -8.9032 2.00000
57 -8.8676 2.00000
58 -8.6929 2.00000
59 -8.6568 2.00000
60 -8.6116 2.00000
61 -8.5170 2.00000
62 -8.4550 2.00000
63 -8.1981 2.00000
64 -8.1669 2.00000
65 -8.1497 2.00000
66 -8.0361 2.00000
67 -7.9069 2.00000
68 -7.8936 2.00000
69 -7.8479 2.00000
70 -7.7635 2.00000
71 -7.5593 2.00000
72 -7.4852 2.00000
73 -7.4496 2.00000
74 -7.3330 2.00000
75 -7.2372 2.00000
76 -7.1301 2.00000
77 -7.0330 2.00000
78 -6.9957 2.00000
79 -6.9169 2.00000
80 -6.8548 2.00000
81 -6.8175 2.00000
82 -6.7312 2.00000
83 -6.6882 2.00000
84 -6.5193 2.00000
85 -6.1675 2.00000
86 -6.0631 2.00000
87 -5.9017 2.00000
88 -5.8471 2.00002
89 -5.3810 2.06092
90 -5.3700 2.05185
91 -5.3384 2.00349
92 -5.2988 1.88372
93 -0.8391 -0.00000
94 -0.7441 -0.00000
95 -0.4023 -0.00000
96 -0.2728 -0.00000
97 -0.1831 -0.00000
98 -0.1100 -0.00000
99 -0.0273 -0.00000
100 0.0213 -0.00000
101 0.1690 0.00000
102 0.2499 0.00000
103 0.2728 0.00000
104 0.3485 0.00000
105 0.3872 0.00000
106 0.4219 0.00000
107 0.5224 0.00000
108 0.5654 0.00000
109 0.5911 0.00000
110 0.6275 0.00000
111 0.6781 0.00000
112 0.6800 0.00000
113 0.7047 0.00000
114 0.7228 0.00000
115 0.7636 0.00000
116 0.8061 0.00000
117 0.8140 0.00000
118 0.8374 0.00000
119 0.8554 0.00000
120 0.8829 0.00000
121 0.9123 0.00000
122 0.9338 0.00000
123 0.9754 0.00000
124 1.0632 0.00000
125 1.0799 0.00000
126 1.0908 0.00000
127 1.1189 0.00000
128 1.1398 0.00000
129 1.1484 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.202 -0.040 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4836.77554 4655.47613 5855.90539 721.28835 -475.17433 1218.46034
Hartree 6781.49617 6789.19927 8133.21004 626.58573 -403.65070 1174.89541
E(xc) -724.30964 -724.79204 -724.59846 0.26781 -0.31036 0.05116
Local -13606.74473-13434.18776-15960.13164 -1341.83365 857.18244 -2396.18711
n-local -65.15118 -62.32881 -63.81714 -1.02310 -0.12620 -2.52305
augment 10.81564 10.14299 10.03730 -0.29802 1.42771 0.02131
Kinetic 2749.17982 2743.86392 2727.63396 -3.69859 21.48865 6.89447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1756367 -9.8635631 -8.9978019 1.2885156 0.8371996 1.6125416
in kB -0.9213653 -1.7559086 -1.6017860 0.2293812 0.1490380 0.2870642
external PRESSURE = -1.4263533 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 0.800E-04 -.172E-04 0.460E-04
0.636E+02 0.184E+03 0.284E+02 -.633E+02 -.181E+03 -.281E+02 -.310E+00 -.304E+01 -.266E+00 0.113E-03 0.454E-04 0.615E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.254E+00 0.470E-04 0.294E-04 0.192E-04
-.142E+03 -.358E+02 -.105E+03 0.139E+03 0.362E+02 0.102E+03 0.292E+01 -.208E+00 0.251E+01 -.138E-03 0.776E-04 -.287E-04
0.463E+02 -.822E+02 -.116E+03 -.429E+02 0.823E+02 0.115E+03 -.364E+01 -.254E+00 0.721E+00 -.388E-03 0.103E-03 -.180E-03
0.494E+02 -.155E+03 -.628E+02 -.472E+02 0.154E+03 0.615E+02 -.218E+01 0.164E+01 0.124E+01 -.948E-04 -.127E-03 0.298E-04
0.910E+02 0.553E+02 -.557E+00 -.931E+02 -.571E+02 -.101E+01 0.212E+01 0.179E+01 0.157E+01 0.138E-03 0.442E-05 0.207E-04
0.122E+03 0.232E+02 -.214E+02 -.122E+03 -.260E+02 0.231E+02 0.158E+00 0.285E+01 -.166E+01 0.391E-04 0.534E-05 0.452E-04
-.935E+01 -.160E+03 0.259E+02 0.108E+02 0.162E+03 -.273E+02 -.155E+01 -.240E+01 0.136E+01 0.439E-03 -.102E-03 0.114E-03
-.333E+02 0.106E+03 0.779E+02 0.345E+02 -.106E+03 -.791E+02 -.980E+00 0.335E+00 0.120E+01 -.239E-03 0.616E-03 0.698E-04
0.272E+02 0.165E+03 -.820E+02 -.275E+02 -.167E+03 0.833E+02 0.320E+00 0.195E+01 -.132E+01 -.989E-05 0.354E-03 -.129E-03
-.595E+02 -.543E+02 -.405E+02 0.578E+02 0.577E+02 0.425E+02 0.196E+01 -.332E+01 -.194E+01 -.333E-03 0.402E-03 -.991E-04
-.470E+02 -.939E+02 -.549E+02 0.451E+02 0.935E+02 0.575E+02 0.194E+01 0.427E+00 -.266E+01 -.591E-04 -.618E-04 -.405E-05
-.221E+03 0.105E+03 0.518E+02 0.223E+03 -.107E+03 -.532E+02 -.192E+01 0.233E+01 0.146E+01 0.432E-03 0.351E-03 -.166E-03
0.441E+02 0.109E+03 0.928E+02 -.459E+02 -.110E+03 -.945E+02 0.175E+01 0.573E+00 0.172E+01 -.746E-03 0.326E-03 -.177E-03
0.610E+02 0.120E+03 -.106E+03 -.625E+02 -.120E+03 0.108E+03 0.151E+01 0.733E-01 -.186E+01 -.464E-03 0.936E-04 0.344E-03
-.758E+02 -.650E+02 0.264E+03 0.112E+03 0.623E+02 -.274E+03 -.360E+02 0.265E+01 0.104E+02 0.209E-03 -.276E-04 0.127E-03
0.898E+02 -.560E+02 -.104E+03 -.966E+02 0.532E+02 0.121E+03 0.679E+01 0.279E+01 -.177E+02 0.482E-03 -.438E-04 0.132E-03
0.721E+02 -.112E+03 0.243E+03 -.383E+02 0.103E+03 -.242E+03 -.338E+02 0.862E+01 -.173E+01 0.799E-04 -.788E-04 0.447E-04
0.241E+03 -.228E+03 -.518E+02 -.225E+03 0.261E+03 0.432E+02 -.159E+02 -.331E+02 0.860E+01 0.110E-03 -.504E-04 0.815E-04
-.475E+02 0.132E+02 0.303E+03 0.315E+02 -.417E+02 -.321E+03 0.160E+02 0.286E+02 0.183E+02 -.340E-03 0.203E-03 -.500E-04
-.229E+03 0.493E+02 -.812E+02 0.233E+03 -.483E+02 0.959E+02 -.454E+01 -.100E+01 -.146E+02 -.895E-04 0.663E-03 -.171E-03
-.929E+02 -.124E+03 0.254E+03 0.822E+02 0.917E+02 -.260E+03 0.107E+02 0.327E+02 0.557E+01 -.130E-03 -.107E-03 -.567E-04
-.316E+03 -.175E+03 -.271E+02 0.343E+03 0.161E+03 0.382E+01 -.264E+02 0.139E+02 0.233E+02 -.757E-04 -.146E-03 -.199E-04
0.148E+02 0.538E+02 -.135E+02 -.153E+02 -.550E+02 0.148E+02 0.318E+00 0.102E+01 -.126E+01 0.237E-03 0.334E-03 0.690E-04
0.106E+03 0.421E+02 -.209E+03 -.105E+03 -.573E+02 0.212E+03 -.101E+01 0.152E+02 -.330E+01 0.617E-04 0.537E-04 -.199E-03
0.516E+02 -.126E+03 0.933E+02 -.680E+02 0.128E+03 -.101E+03 0.164E+02 -.149E+01 0.783E+01 -.771E-03 0.120E-03 -.218E-03
-.564E+02 0.139E+03 0.159E+01 0.553E+02 -.139E+03 -.128E+01 0.115E+01 0.711E+00 -.375E+00 -.330E-03 0.464E-03 0.518E-04
-.798E+02 0.836E+02 -.216E+03 0.665E+02 -.889E+02 0.222E+03 0.133E+02 0.531E+01 -.566E+01 0.340E-04 0.176E-03 0.203E-03
-.790E+02 0.189E+03 0.104E+03 0.650E+02 -.190E+03 -.110E+03 0.139E+02 0.142E+01 0.618E+01 0.107E-03 0.926E-05 0.158E-04
0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.181E-04 0.327E-05 0.140E-04
0.106E+02 -.738E+02 -.428E+02 -.949E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.201E-04 -.109E-04 0.143E-04
0.468E+02 -.464E+02 0.778E+02 -.530E+02 0.497E+02 -.817E+02 0.614E+01 -.335E+01 0.395E+01 0.483E-04 -.189E-04 0.241E-04
0.281E+02 0.634E+02 -.495E+02 -.288E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.325E-04 0.134E-04 0.937E-05
-.345E+02 0.603E+02 0.342E+02 0.392E+02 -.622E+02 -.361E+02 -.466E+01 0.190E+01 0.197E+01 0.217E-04 0.157E-04 0.239E-04
0.508E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.260E-04 0.562E-05 0.117E-04
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.166E-04 0.350E-05 0.480E-05
0.578E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.134E-04 0.109E-04 0.729E-05
0.414E+01 0.677E+02 0.278E+02 -.888E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.978E-05 0.111E-04 0.383E-05
0.655E+02 -.600E+02 0.934E+02 -.701E+02 0.640E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 0.136E-04 -.122E-04 0.131E-05
0.114E+03 0.191E+00 -.450E+02 -.122E+03 -.206E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.358E-04 -.783E-06 0.760E-05
-.829E+01 -.347E+02 0.500E+02 0.931E+01 0.356E+02 -.529E+02 -.105E+01 -.884E+00 0.287E+01 0.720E-04 -.208E-04 0.842E-04
0.114E+02 -.633E+02 -.280E+02 -.115E+02 0.658E+02 0.299E+02 0.636E-01 -.245E+01 -.189E+01 0.655E-04 -.635E-04 -.163E-04
-.632E+01 0.398E+02 -.964E+01 0.783E+01 -.417E+02 0.112E+02 -.154E+01 0.201E+01 -.165E+01 -.156E-03 0.138E-03 -.541E-04
-.310E+01 0.238E+02 0.597E+02 0.327E+01 -.248E+02 -.631E+02 -.272E+00 0.658E+00 0.311E+01 -.502E-04 0.113E-03 0.104E-03
0.285E+02 0.607E+02 -.211E+01 -.304E+02 -.627E+02 0.865E+00 0.193E+01 0.205E+01 0.127E+01 0.316E-04 0.752E-04 0.114E-04
-.133E+02 0.448E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.247E+01 0.146E+01 -.122E+01 -.744E-04 0.901E-04 -.627E-04
0.880E+02 -.192E+02 -.268E+02 -.948E+02 0.214E+02 0.257E+02 0.676E+01 -.226E+01 0.115E+01 0.106E-03 -.157E-04 -.115E-04
-.171E+02 -.433E+02 -.801E+02 0.205E+02 0.476E+02 0.849E+02 -.340E+01 -.423E+01 -.474E+01 -.391E-04 -.326E-04 -.101E-03
-.384E+02 -.357E+02 0.665E+02 0.438E+02 0.375E+02 -.707E+02 -.557E+01 -.195E+01 0.394E+01 -.297E-03 -.598E-04 0.146E-03
0.118E+02 -.556E+02 -.600E+02 -.112E+02 0.588E+02 0.663E+02 -.109E+01 -.318E+01 -.637E+01 -.110E-03 -.125E-03 -.263E-03
-.228E+02 -.116E+02 -.866E+02 0.222E+02 0.117E+02 0.918E+02 0.631E+00 -.794E-01 -.523E+01 -.317E-04 0.223E-04 -.154E-04
-.966E+02 0.157E+02 -.765E+01 0.102E+03 -.175E+02 0.681E+01 -.494E+01 0.188E+01 0.860E+00 -.328E-04 0.319E-04 -.615E-05
-.391E+02 -.632E+02 0.766E+02 0.421E+02 0.699E+02 -.795E+02 -.303E+01 -.675E+01 0.292E+01 -.487E-04 -.931E-05 0.625E-06
0.125E+02 -.577E+01 -.859E+02 -.126E+02 0.477E+01 0.916E+02 0.503E+00 0.123E+01 -.534E+01 -.674E-04 0.545E-04 -.726E-04
0.267E+02 0.273E+02 -.169E+01 -.296E+02 -.317E+02 -.679E+00 0.281E+01 0.424E+01 0.234E+01 -.148E-03 0.952E-04 -.651E-04
0.385E+02 -.705E+02 -.103E+02 -.408E+02 0.750E+02 0.931E+01 0.248E+01 -.457E+01 0.110E+01 -.589E-04 -.702E-04 -.290E-04
0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.174E+00 -.493E+01 0.213E+01 -.187E-04 -.565E-04 0.160E-04
0.315E+01 -.368E+02 -.737E+02 -.292E+01 0.373E+02 0.790E+02 -.226E+00 -.559E+00 -.532E+01 -.225E-04 -.280E-04 0.404E-05
0.611E+02 -.171E+02 -.167E+00 -.658E+02 0.148E+02 -.935E+00 0.474E+01 0.232E+01 0.110E+01 -.164E-04 -.326E-04 0.550E-05
-.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.628E+01 0.503E+01 -.197E-04 -.352E-04 -.728E-05
-.385E+02 -.908E+02 -.711E+02 0.389E+02 0.969E+02 0.768E+02 -.339E+00 -.605E+01 -.569E+01 -.137E-04 -.581E-04 -.194E-04
-.492E+02 0.156E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.726E+00 0.150E+00 0.298E+01 0.571E-04 0.921E-04 -.600E-04
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.832E+00 -.171E+01 0.943E-04 0.346E-04 0.103E-04
0.354E+02 0.475E+02 0.141E+01 -.381E+02 -.488E+02 -.422E+00 0.263E+01 0.132E+01 -.983E+00 -.188E-03 0.155E-04 0.158E-04
0.468E+01 0.339E+01 0.549E+02 -.521E+01 -.162E+01 -.574E+02 0.547E+00 -.179E+01 0.247E+01 -.119E-03 0.128E-03 -.765E-04
0.309E+02 -.139E+00 -.323E+02 -.332E+02 0.217E+01 0.325E+02 0.233E+01 -.202E+01 -.221E+00 -.138E-03 0.847E-04 -.841E-05
0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.265E+02 0.110E+01 0.286E+01 -.407E+00 -.895E-04 -.337E-04 0.387E-04
-.309E+02 -.572E+02 -.568E+02 0.322E+02 0.640E+02 0.585E+02 -.130E+01 -.684E+01 -.170E+01 0.271E-05 0.112E-03 0.477E-04
-.778E+02 0.580E+02 -.459E+02 0.834E+02 -.621E+02 0.474E+02 -.564E+01 0.412E+01 -.150E+01 0.695E-04 -.247E-04 0.483E-04
-.719E+02 0.123E+02 0.653E+02 0.771E+02 -.107E+02 -.701E+02 -.517E+01 -.156E+01 0.477E+01 0.260E-03 0.830E-04 -.233E-03
-.365E+02 0.842E+02 -.328E+02 0.385E+02 -.897E+02 0.372E+02 -.196E+01 0.539E+01 -.435E+01 0.971E-04 -.261E-03 0.204E-03
-----------------------------------------------------------------------------------------------
0.350E+02 -.565E+02 -.320E+02 0.924E-13 0.171E-12 -.426E-12 -.350E+02 0.564E+02 0.320E+02 -.222E-02 0.394E-02 -.265E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62812 10.51623 5.03281 0.005554 -0.005289 -0.005739
8.18722 7.91263 4.29988 -0.000562 -0.005850 0.004435
4.28093 9.09163 3.55162 0.000614 -0.000264 -0.004059
19.19277 12.80550 7.15587 0.289008 0.120358 0.027681
16.39721 11.68565 7.26051 -0.268110 -0.116111 0.088433
17.68008 15.54229 7.15524 0.002847 -0.013139 -0.000629
8.24673 9.77632 4.40585 -0.004277 0.008273 0.002012
5.22802 10.68565 3.81741 0.006338 -0.002899 0.007067
10.98980 10.76029 5.54474 -0.055585 0.064140 -0.035010
13.61384 9.43804 5.52241 0.193796 0.297356 -0.029873
11.41602 8.41963 7.41977 -0.011900 -0.129978 -0.032920
18.03737 11.53403 6.45356 0.248847 0.085416 0.030413
19.10907 14.53357 6.48456 0.016469 0.053256 -0.033227
18.90145 8.46777 6.38569 0.055401 -0.016784 -0.015966
16.95995 6.43763 5.32928 -0.079615 0.109201 0.003165
16.79969 7.36057 8.24993 0.084291 -0.015027 0.150198
8.62354 10.43791 2.93846 -0.002698 -0.012993 -0.012465
9.44486 10.18400 5.46913 -0.045126 0.006001 0.006811
5.96280 11.20437 2.40375 0.001833 0.009089 0.000672
4.16694 11.90693 4.22159 -0.002711 0.003492 0.006976
17.90941 11.69198 4.80511 -0.022518 0.054096 0.162815
18.58591 10.02676 6.80099 0.100969 -0.048673 -0.004821
18.97872 14.31673 4.82695 0.018879 -0.001997 0.005103
20.53560 15.36150 6.71932 0.022526 0.029887 -0.009854
12.01878 9.49758 6.17607 -0.204598 -0.095366 -0.001553
10.54575 9.17360 8.69581 -0.023671 0.001816 0.043872
14.15556 11.08680 5.52416 0.018343 0.115667 -0.059510
17.54225 7.42866 6.65785 -0.019790 -0.045211 -0.063226
17.86060 7.73574 9.55481 0.032426 0.003728 -0.005316
18.00495 5.18660 4.76627 -0.010333 -0.012098 -0.007698
6.27989 9.94372 5.90968 -0.002909 0.001348 0.001354
6.86365 11.53286 5.39513 0.002116 0.000885 -0.003140
7.85818 10.84044 2.47689 -0.000952 -0.000123 -0.003322
8.03244 7.45298 5.28736 -0.004081 -0.006851 0.005649
9.13862 7.53177 3.89864 0.001150 -0.003862 -0.000850
7.38392 7.57075 3.62959 -0.002762 0.002189 -0.001999
3.48558 9.21554 2.80062 -0.000809 0.002700 -0.000182
3.81482 8.73668 4.48447 -0.000357 0.005771 -0.003145
4.95309 8.29551 3.19727 -0.004759 -0.004029 -0.000056
5.40703 11.66452 1.75517 -0.005657 0.003089 -0.001346
3.31534 11.66093 4.61284 -0.003361 -0.010820 0.004028
11.48023 11.15987 4.19896 -0.026008 -0.014872 -0.025587
10.95665 11.93620 6.46148 0.007917 0.002798 0.013511
14.38597 8.44096 6.33862 -0.029697 0.095265 -0.087191
13.72969 9.10943 4.09057 -0.105666 -0.321670 -0.324847
10.47783 7.43579 6.80833 -0.018660 -0.022638 0.022540
12.60536 7.73390 7.99956 -0.003159 0.007725 0.003970
9.59926 9.50370 8.52887 -0.051628 0.015995 -0.002224
11.02629 9.78163 9.35309 0.013023 0.035718 0.046407
14.96817 11.35404 4.96213 -0.198588 -0.155558 -0.291871
14.31352 11.52441 6.43061 -0.504306 0.021632 -0.045590
19.05319 12.82991 8.25034 0.024230 -0.011858 -0.022981
20.20807 12.42813 6.97080 0.257302 0.071054 0.020097
18.29040 12.53374 4.46903 -0.069377 -0.054074 0.023225
16.31729 11.45890 8.32413 0.352459 0.228097 0.370795
15.84426 10.87136 6.79427 -0.092115 -0.193535 -0.027304
15.87845 12.62958 7.02793 0.105249 -0.026614 0.115768
17.65676 16.55108 6.71444 0.007304 -0.007629 -0.001143
17.74110 15.65291 8.24951 0.002332 0.001973 -0.004216
16.71741 15.05994 6.92779 0.003037 0.002341 -0.000394
19.21845 15.06567 4.25816 -0.004614 -0.008819 -0.001758
20.54606 16.06182 7.38882 0.002001 0.015560 0.003769
19.24844 8.37119 4.93373 -0.005131 -0.004899 0.009856
20.07836 8.06560 7.20729 0.009799 -0.008356 0.005111
15.70352 5.80451 5.82254 0.009863 -0.012430 0.002346
16.71048 7.30050 4.13788 0.008884 -0.019525 0.019438
15.68993 8.34929 8.35664 -0.005182 0.011935 0.024100
16.28579 5.97203 8.43127 -0.003975 -0.001490 -0.015955
18.05568 8.70823 9.78390 -0.017242 -0.050572 -0.017030
18.67139 7.15380 9.75669 -0.039243 0.025888 -0.012328
18.74418 5.41125 4.10594 0.028398 0.000255 -0.030919
18.29167 4.43437 5.38675 0.018531 -0.052090 0.015626
-----------------------------------------------------------------------------------
total drift: 0.050294 -0.034583 0.027403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9880304312 eV
energy without entropy= -383.0386996957 energy(sigma->0) = -383.00492019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.505 0.013 2.192
5 0.677 1.531 0.018 2.226
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.682 0.996 0.242 1.921
11 0.680 0.986 0.239 1.904
12 0.668 0.979 0.348 1.994
13 0.672 0.960 0.319 1.951
14 0.674 0.967 0.276 1.916
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.981 0.005 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.205 0.006 3.185
26 0.963 2.239 0.014 3.216
27 0.976 2.220 0.015 3.211
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.235 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.154 0.001 0.000 0.154
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 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.153 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 0.153
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 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.85 3.06 92.05
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 732.921
User time (sec): 656.874
System time (sec): 76.047
Elapsed time (sec): 734.737
Maximum memory used (kb): 1304984.
Average memory used (kb): N/A
Minor page faults: 390462
Major page faults: 0
Voluntary context switches: 13153