iterations/neb0_image07_iter56_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:47:03
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 1.11 8 1.84 7 1.88
2 0.274 0.395 0.289- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.144 0.454 0.238- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.643 0.476- 52 1.10 53 1.11 12 1.84 13 1.88
5 0.564 0.580 0.521- 56 1.06 55 1.10 57 1.18 12 1.86
6 0.590 0.776 0.475- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.275 0.489 0.295- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.60 25 1.74
10 0.445 0.470 0.346- 44 1.46 45 1.60 25 1.73 27 1.74
11 0.380 0.418 0.494- 46 1.45 47 1.49 26 1.75 25 1.75
12 0.612 0.579 0.441- 22 1.63 21 1.67 4 1.84 5 1.86
13 0.640 0.729 0.430- 24 1.68 23 1.68 4 1.88 6 1.91
14 0.631 0.422 0.423- 63 1.45 64 1.50 22 1.67 28 1.74
15 0.563 0.323 0.352- 66 1.44 65 1.48 30 1.76 28 1.85
16 0.560 0.367 0.549- 68 1.48 67 1.53 29 1.67 28 1.73
17 0.288 0.518 0.195- 33 0.98 7 1.65
18 0.311 0.513 0.369- 9 1.60 7 1.64
19 0.199 0.562 0.162- 40 0.96 8 1.68
20 0.139 0.595 0.285- 41 0.96 8 1.67
21 0.590 0.589 0.339- 54 0.96 12 1.67
22 0.629 0.502 0.453- 12 1.63 14 1.67
23 0.633 0.717 0.320- 61 0.98 13 1.68
24 0.685 0.778 0.441- 62 0.98 13 1.68
25 0.395 0.468 0.404- 10 1.73 9 1.74 11 1.75
26 0.352 0.458 0.581- 49 1.01 48 1.02 11 1.75
27 0.447 0.554 0.318- 50 0.96 51 1.02 10 1.74
28 0.585 0.374 0.445- 16 1.73 14 1.74 15 1.85
29 0.595 0.385 0.633- 69 1.07 70 1.08 16 1.67
30 0.599 0.259 0.315- 72 1.00 71 1.00 15 1.76
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.360- 1 1.11
33 0.263 0.542 0.165- 17 0.98
34 0.269 0.372 0.355- 2 1.10
35 0.306 0.376 0.263- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.438 0.301- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.181 0.584 0.119- 19 0.96
41 0.111 0.581 0.311- 20 0.96
42 0.378 0.557 0.279- 9 1.48
43 0.367 0.595 0.432- 9 1.51
44 0.480 0.444 0.403- 10 1.46
45 0.449 0.426 0.257- 10 1.60
46 0.349 0.367 0.462- 11 1.45
47 0.420 0.387 0.534- 11 1.49
48 0.321 0.475 0.571- 26 1.02
49 0.368 0.489 0.625- 26 1.01
50 0.478 0.568 0.319- 27 0.96
51 0.428 0.588 0.354- 27 1.02
52 0.645 0.646 0.548- 4 1.10
53 0.689 0.636 0.472- 4 1.11
54 0.603 0.623 0.303- 21 0.96
55 0.570 0.595 0.591- 5 1.10
56 0.553 0.530 0.516- 5 1.06
57 0.536 0.615 0.491- 5 1.18
58 0.588 0.827 0.446- 6 1.11
59 0.591 0.783 0.548- 6 1.10
60 0.557 0.753 0.460- 6 1.11
61 0.639 0.754 0.279- 23 0.98
62 0.685 0.808 0.492- 24 0.98
63 0.641 0.417 0.328- 14 1.45
64 0.670 0.399 0.479- 14 1.50
65 0.523 0.290 0.387- 15 1.48
66 0.556 0.365 0.275- 15 1.44
67 0.523 0.417 0.561- 16 1.53
68 0.542 0.298 0.561- 16 1.48
69 0.601 0.436 0.653- 29 1.07
70 0.624 0.357 0.651- 29 1.08
71 0.623 0.270 0.271- 30 1.00
72 0.608 0.221 0.355- 30 1.00
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)
0.221262060 0.525911650 0.336135350
0.273926370 0.395146810 0.289198940
0.143787800 0.454464770 0.238209360
0.652543120 0.642925520 0.476015280
0.564300790 0.579966690 0.521199140
0.589584000 0.775833830 0.474766630
0.274801080 0.488516020 0.294747970
0.174979300 0.534336430 0.256157160
0.362517760 0.536212660 0.368876540
0.444509150 0.470050890 0.345919950
0.379608340 0.417514300 0.493882690
0.611617110 0.579292150 0.441000250
0.640056270 0.728527260 0.430098870
0.631424080 0.422344780 0.422844640
0.563218630 0.322853660 0.351770850
0.560447500 0.366604420 0.549231340
0.287710020 0.518444510 0.195265750
0.311388940 0.513358550 0.368717710
0.199400600 0.562103610 0.162341670
0.139231900 0.594712230 0.285404210
0.590171730 0.589193400 0.339299330
0.628750080 0.502438490 0.453398560
0.632729520 0.717267440 0.319939620
0.684847340 0.777917110 0.440668170
0.394512420 0.468264280 0.403916560
0.352221410 0.457720490 0.581419180
0.447243320 0.554382540 0.318496660
0.584613430 0.374002120 0.444769950
0.594517020 0.385419790 0.633267160
0.598938610 0.258607920 0.314622430
0.210427870 0.497357860 0.395190520
0.230417110 0.576312630 0.360276470
0.263061590 0.541794550 0.165211220
0.268638580 0.371813770 0.354878660
0.305681600 0.376007870 0.262549560
0.247278170 0.377984740 0.244137790
0.117427070 0.460867200 0.188421620
0.128326700 0.437557270 0.300628920
0.166003530 0.414425910 0.215198960
0.180666330 0.583701660 0.119073310
0.111203070 0.580900360 0.310953870
0.378155990 0.556695730 0.279238930
0.367465970 0.594537950 0.431800950
0.479764250 0.444181100 0.403198930
0.448929500 0.426256420 0.256969120
0.348649290 0.366969830 0.462494260
0.420236060 0.387076600 0.534188040
0.320768490 0.475073470 0.571494970
0.367748370 0.488597440 0.625129640
0.477866060 0.568044850 0.318510360
0.428285670 0.587504900 0.354205490
0.644774800 0.645548630 0.547838770
0.689043740 0.635912900 0.471519890
0.603096500 0.623476190 0.303139480
0.569977350 0.594562210 0.590939360
0.553309420 0.529517570 0.516499720
0.536433010 0.614832300 0.491341190
0.587995200 0.826544460 0.445506190
0.590723290 0.782801370 0.547693980
0.556976200 0.752667170 0.459702270
0.639064400 0.753748230 0.278663320
0.684684630 0.808107670 0.492158200
0.640588010 0.417035220 0.328061080
0.669859880 0.399318680 0.479392840
0.522681480 0.290135200 0.386691360
0.556037750 0.365006520 0.274979640
0.522859750 0.417181250 0.560943910
0.542322400 0.298227720 0.560532350
0.601048620 0.436150390 0.652771350
0.623805660 0.357367010 0.650758100
0.622933320 0.270452250 0.270733650
0.607601480 0.220713500 0.354607800
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)
0.22126206 0.52591165 0.33613535
0.27392637 0.39514681 0.28919894
0.14378780 0.45446477 0.23820936
0.65254312 0.64292552 0.47601528
0.56430079 0.57996669 0.52119914
0.58958400 0.77583383 0.47476663
0.27480108 0.48851602 0.29474797
0.17497930 0.53433643 0.25615716
0.36251776 0.53621266 0.36887654
0.44450915 0.47005089 0.34591995
0.37960834 0.41751430 0.49388269
0.61161711 0.57929215 0.44100025
0.64005627 0.72852726 0.43009887
0.63142408 0.42234478 0.42284464
0.56321863 0.32285366 0.35177085
0.56044750 0.36660442 0.54923134
0.28771002 0.51844451 0.19526575
0.31138894 0.51335855 0.36871771
0.19940060 0.56210361 0.16234167
0.13923190 0.59471223 0.28540421
0.59017173 0.58919340 0.33929933
0.62875008 0.50243849 0.45339856
0.63272952 0.71726744 0.31993962
0.68484734 0.77791711 0.44066817
0.39451242 0.46826428 0.40391656
0.35222141 0.45772049 0.58141918
0.44724332 0.55438254 0.31849666
0.58461343 0.37400212 0.44476995
0.59451702 0.38541979 0.63326716
0.59893861 0.25860792 0.31462243
0.21042787 0.49735786 0.39519052
0.23041711 0.57631263 0.36027647
0.26306159 0.54179455 0.16521122
0.26863858 0.37181377 0.35487866
0.30568160 0.37600787 0.26254956
0.24727817 0.37798474 0.24413779
0.11742707 0.46086720 0.18842162
0.12832670 0.43755727 0.30062892
0.16600353 0.41442591 0.21519896
0.18066633 0.58370166 0.11907331
0.11120307 0.58090036 0.31095387
0.37815599 0.55669573 0.27923893
0.36746597 0.59453795 0.43180095
0.47976425 0.44418110 0.40319893
0.44892950 0.42625642 0.25696912
0.34864929 0.36696983 0.46249426
0.42023606 0.38707660 0.53418804
0.32076849 0.47507347 0.57149497
0.36774837 0.48859744 0.62512964
0.47786606 0.56804485 0.31851036
0.42828567 0.58750490 0.35420549
0.64477480 0.64554863 0.54783877
0.68904374 0.63591290 0.47151989
0.60309650 0.62347619 0.30313948
0.56997735 0.59456221 0.59093936
0.55330942 0.52951757 0.51649972
0.53643301 0.61483230 0.49134119
0.58799520 0.82654446 0.44550619
0.59072329 0.78280137 0.54769398
0.55697620 0.75266717 0.45970227
0.63906440 0.75374823 0.27866332
0.68468463 0.80810767 0.49215820
0.64058801 0.41703522 0.32806108
0.66985988 0.39931868 0.47939284
0.52268148 0.29013520 0.38669136
0.55603775 0.36500652 0.27497964
0.52285975 0.41718125 0.56094391
0.54232240 0.29822772 0.56053235
0.60104862 0.43615039 0.65277135
0.62380566 0.35736701 0.65075810
0.62293332 0.27045225 0.27073365
0.60760148 0.22071350 0.35460780
position of ions in cartesian coordinates (Angst):
6.63786180 10.51823300 5.04203025
8.21779110 7.90293620 4.33798410
4.31363400 9.08929540 3.57314040
19.57629360 12.85851040 7.14022920
16.92902370 11.59933380 7.81798710
17.68752000 15.51667660 7.12149945
8.24403240 9.77032040 4.42121955
5.24937900 10.68672860 3.84235740
10.87553280 10.72425320 5.53314810
13.33527450 9.40101780 5.18879925
11.38825020 8.35028600 7.40824035
18.34851330 11.58584300 6.61500375
19.20168810 14.57054520 6.45148305
18.94272240 8.44689560 6.34266960
16.89655890 6.45707320 5.27656275
16.81342500 7.33208840 8.23847010
8.63130060 10.36889020 2.92898625
9.34166820 10.26717100 5.53076565
5.98201800 11.24207220 2.43512505
4.17695700 11.89424460 4.28106315
17.70515190 11.78386800 5.08948995
18.86250240 10.04876980 6.80097840
18.98188560 14.34534880 4.79909430
20.54542020 15.55834220 6.61002255
11.83537260 9.36528560 6.05874840
10.56664230 9.15440980 8.72128770
13.41729960 11.08765080 4.77744990
17.53840290 7.48004240 6.67154925
17.83551060 7.70839580 9.49900740
17.96815830 5.17215840 4.71933645
6.31283610 9.94715720 5.92785780
6.91251330 11.52625260 5.40414705
7.89184770 10.83589100 2.47816830
8.05915740 7.43627540 5.32317990
9.17044800 7.52015740 3.93824340
7.41834510 7.55969480 3.66206685
3.52281210 9.21734400 2.82632430
3.84980100 8.75114540 4.50943380
4.98010590 8.28851820 3.22798440
5.41998990 11.67403320 1.78609965
3.33609210 11.61800720 4.66430805
11.34467970 11.13391460 4.18858395
11.02397910 11.89075900 6.47701425
14.39292750 8.88362200 6.04798395
13.46788500 8.52512840 3.85453680
10.45947870 7.33939660 6.93741390
12.60708180 7.74153200 8.01282060
9.62305470 9.50146940 8.57242455
11.03245110 9.77194880 9.37694460
14.33598180 11.36089700 4.77765540
12.84857010 11.75009800 5.31308235
19.34324400 12.91097260 8.21758155
20.67131220 12.71825800 7.07279835
18.09289500 12.46952380 4.54709220
17.09932050 11.89124420 8.86409040
16.59928260 10.59035140 7.74749580
16.09299030 12.29664600 7.37011785
17.63985600 16.53088920 6.68259285
17.72169870 15.65602740 8.21540970
16.70928600 15.05334340 6.89553405
19.17193200 15.07496460 4.17994980
20.54053890 16.16215340 7.38237300
19.21764030 8.34070440 4.92091620
20.09579640 7.98637360 7.19089260
15.68044440 5.80270400 5.80037040
16.68113250 7.30013040 4.12469460
15.68579250 8.34362500 8.41415865
16.26967200 5.96455440 8.40798525
18.03145860 8.72300780 9.79157025
18.71416980 7.14734020 9.76137150
18.68799960 5.40904500 4.06100475
18.22804440 4.41427000 5.31911700
--------------------------------------------------------------------------------------------------------
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 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2382
Maximum index for augmentation-charges 1426 (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) : 0.1449112E+04 (-0.4424277E+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 = 15007.18381165
-Hartree energ DENC = -20521.48434170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29100762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00882976
eigenvalues EBANDS = -1106.73724667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.11201285 eV
energy without entropy = 1449.10318309 energy(sigma->0) = 1449.10906960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216652E+04 (-0.1140171E+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 = 15007.18381165
-Hartree energ DENC = -20521.48434170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29100762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02991664
eigenvalues EBANDS = -2323.41070115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.45964525 eV
energy without entropy = 232.42972861 energy(sigma->0) = 232.44967303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5960173E+03 (-0.5924507E+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 = 15007.18381165
-Hartree energ DENC = -20521.48434170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29100762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02563012
eigenvalues EBANDS = -2919.42374732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.55768745 eV
energy without entropy = -363.58331757 energy(sigma->0) = -363.56623082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6794131E+02 (-0.6769662E+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 = 15007.18381165
-Hartree energ DENC = -20521.48434170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29100762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01217697
eigenvalues EBANDS = -2987.35159919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.49899247 eV
energy without entropy = -431.51116943 energy(sigma->0) = -431.50305145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1515887E+01 (-0.1513000E+01)
number of electron 183.9999913 magnetization
augmentation part 8.2871355 magnetization
Broyden mixing:
rms(total) = 0.42781E+01 rms(broyden)= 0.42756E+01
rms(prec ) = 0.44384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -20521.48434170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29100762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01217122
eigenvalues EBANDS = -2988.86748076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.01487978 eV
energy without entropy = -433.02705100 energy(sigma->0) = -433.01893686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4607615E+02 (-0.1497904E+02)
number of electron 183.9999932 magnetization
augmentation part 6.3802974 magnetization
Broyden mixing:
rms(total) = 0.21035E+01 rms(broyden)= 0.21028E+01
rms(prec ) = 0.21414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -20951.52528160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57999090
PAW double counting = 10145.44301133 -9999.96615837
entropy T*S EENTRO = 0.04603101
eigenvalues EBANDS = -2532.94184426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.93873375 eV
energy without entropy = -386.98476476 energy(sigma->0) = -386.95407742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3435090E+01 (-0.1321370E+01)
number of electron 183.9999934 magnetization
augmentation part 6.0942415 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21093.41873042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66722340
PAW double counting = 15096.81648367 -14952.05208253
entropy T*S EENTRO = 0.03116916
eigenvalues EBANDS = -2394.97322410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50364357 eV
energy without entropy = -383.53481273 energy(sigma->0) = -383.51403329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1444223E+01 (-0.1968567E+00)
number of electron 183.9999932 magnetization
augmentation part 6.1818624 magnetization
Broyden mixing:
rms(total) = 0.43567E+00 rms(broyden)= 0.43562E+00
rms(prec ) = 0.45425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.2946 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21167.35151940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62817330
PAW double counting = 17301.35565470 -17156.81519849
entropy T*S EENTRO = 0.03257741
eigenvalues EBANDS = -2323.33462566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05942089 eV
energy without entropy = -382.09199830 energy(sigma->0) = -382.07028003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5622722E+00 (-0.9711317E-01)
number of electron 183.9999931 magnetization
augmentation part 6.1515170 magnetization
Broyden mixing:
rms(total) = 0.13182E+00 rms(broyden)= 0.13165E+00
rms(prec ) = 0.15115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.2770 1.1348 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21253.26394192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90483038
PAW double counting = 19033.82380708 -18889.59413995
entropy T*S EENTRO = 0.03085324
eigenvalues EBANDS = -2240.82407477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.49714870 eV
energy without entropy = -381.52800194 energy(sigma->0) = -381.50743311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5128302E-01 (-0.4645035E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1502191 magnetization
Broyden mixing:
rms(total) = 0.78289E-01 rms(broyden)= 0.78175E-01
rms(prec ) = 0.95419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.2836 1.2511 0.9762 0.9762 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21268.36980620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22518567
PAW double counting = 19049.10316360 -18904.83181083
entropy T*S EENTRO = 0.03495699
eigenvalues EBANDS = -2226.03307215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.44586568 eV
energy without entropy = -381.48082267 energy(sigma->0) = -381.45751801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2852278E-01 (-0.6434210E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1455191 magnetization
Broyden mixing:
rms(total) = 0.60332E-01 rms(broyden)= 0.60275E-01
rms(prec ) = 0.76372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.1235 1.8501 1.0582 1.0582 0.7387 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21282.75426578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53482284
PAW double counting = 19083.27330462 -18938.96624751
entropy T*S EENTRO = 0.03678612
eigenvalues EBANDS = -2211.96726044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.41734291 eV
energy without entropy = -381.45412902 energy(sigma->0) = -381.42960494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2621478E-01 (-0.2114990E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1429783 magnetization
Broyden mixing:
rms(total) = 0.42013E-01 rms(broyden)= 0.41975E-01
rms(prec ) = 0.56625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.4041 2.4041 1.0954 1.0954 0.8186 0.7473 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21299.64043477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81313924
PAW double counting = 19070.63501197 -18926.27630049
entropy T*S EENTRO = 0.04559772
eigenvalues EBANDS = -2195.39365904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39112813 eV
energy without entropy = -381.43672585 energy(sigma->0) = -381.40632737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7213407E-02 (-0.1462235E-01)
number of electron 183.9999931 magnetization
augmentation part 6.1380044 magnetization
Broyden mixing:
rms(total) = 0.79679E-01 rms(broyden)= 0.79503E-01
rms(prec ) = 0.89970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.5683 2.5683 1.1356 1.1356 0.9944 0.6609 0.6609 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21320.58498620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14860569
PAW double counting = 19060.81854307 -18916.41213831
entropy T*S EENTRO = 0.03951322
eigenvalues EBANDS = -2174.81896944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.38391472 eV
energy without entropy = -381.42342794 energy(sigma->0) = -381.39708579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9884776E-02 (-0.7339845E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1414861 magnetization
Broyden mixing:
rms(total) = 0.24070E-01 rms(broyden)= 0.23762E-01
rms(prec ) = 0.32014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.8604 2.5864 1.1060 1.1060 0.9924 0.5981 0.5981 0.6042 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21328.26062499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25299000
PAW double counting = 19057.11766420 -18912.69499976
entropy T*S EENTRO = 0.04340404
eigenvalues EBANDS = -2167.25798068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.37402994 eV
energy without entropy = -381.41743399 energy(sigma->0) = -381.38849796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3303020E-02 (-0.5510770E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1405785 magnetization
Broyden mixing:
rms(total) = 0.18769E-01 rms(broyden)= 0.18758E-01
rms(prec ) = 0.25640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
3.0174 2.5514 1.1167 1.1167 1.0366 0.9180 0.9180 0.6025 0.6025 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21335.84797998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34217392
PAW double counting = 19044.87207316 -18900.44029820
entropy T*S EENTRO = 0.04626528
eigenvalues EBANDS = -2159.77508439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.37733296 eV
energy without entropy = -381.42359825 energy(sigma->0) = -381.39275472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7705618E-02 (-0.5760220E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1388133 magnetization
Broyden mixing:
rms(total) = 0.21130E-01 rms(broyden)= 0.21100E-01
rms(prec ) = 0.26513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
3.1648 2.5786 1.2678 1.2678 0.9933 0.9933 0.9337 0.7948 0.6454 0.6454
0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21343.63029868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41327980
PAW double counting = 19035.22550644 -18890.79235409
entropy T*S EENTRO = 0.05142554
eigenvalues EBANDS = -2152.07811485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.38503858 eV
energy without entropy = -381.43646412 energy(sigma->0) = -381.40218043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8093453E-02 (-0.4421603E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1375083 magnetization
Broyden mixing:
rms(total) = 0.20537E-01 rms(broyden)= 0.20473E-01
rms(prec ) = 0.23355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
3.4056 2.5788 1.4365 1.4365 0.9664 0.9664 0.8762 0.8762 0.6284 0.6284
0.4731 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21349.72769121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44407315
PAW double counting = 19022.55346632 -18878.11636709
entropy T*S EENTRO = 0.04758291
eigenvalues EBANDS = -2146.01971336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39313203 eV
energy without entropy = -381.44071494 energy(sigma->0) = -381.40899300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3515909E-02 (-0.1669691E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1378115 magnetization
Broyden mixing:
rms(total) = 0.15162E-01 rms(broyden)= 0.15158E-01
rms(prec ) = 0.17490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
3.7975 2.5092 1.8826 1.2101 1.0848 1.0848 0.8886 0.8886 0.6615 0.6615
0.5961 0.5961 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21353.05541671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46794248
PAW double counting = 19018.16265907 -18873.72361666
entropy T*S EENTRO = 0.04791156
eigenvalues EBANDS = -2142.72164494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39664794 eV
energy without entropy = -381.44455950 energy(sigma->0) = -381.41261846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5246375E-02 (-0.1334408E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1376357 magnetization
Broyden mixing:
rms(total) = 0.69803E-02 rms(broyden)= 0.69626E-02
rms(prec ) = 0.91328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
4.6772 2.5080 2.2833 1.1865 1.0046 1.0046 1.0305 1.0305 0.7898 0.7898
0.6513 0.6513 0.5954 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21356.67690929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49455513
PAW double counting = 19020.47440853 -18876.03527696
entropy T*S EENTRO = 0.04847330
eigenvalues EBANDS = -2139.13266227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.40189432 eV
energy without entropy = -381.45036762 energy(sigma->0) = -381.41805208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6751118E-02 (-0.6694371E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1376641 magnetization
Broyden mixing:
rms(total) = 0.43564E-02 rms(broyden)= 0.43512E-02
rms(prec ) = 0.57880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
5.4351 2.5841 2.5841 1.4612 1.1417 1.1417 0.9262 0.9262 0.9480 0.9480
0.6473 0.6473 0.7975 0.6268 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21360.21289949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50617302
PAW double counting = 19019.72456642 -18875.28295263
entropy T*S EENTRO = 0.04797405
eigenvalues EBANDS = -2135.61702405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.40864544 eV
energy without entropy = -381.45661948 energy(sigma->0) = -381.42463679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8492049E-02 (-0.6743463E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1380974 magnetization
Broyden mixing:
rms(total) = 0.28987E-02 rms(broyden)= 0.28959E-02
rms(prec ) = 0.36425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
6.3478 2.8747 2.4171 1.6083 0.9779 0.9779 1.0183 1.0183 1.0678 1.0678
0.6489 0.6489 0.7847 0.7847 0.4515 0.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21362.81513680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50501255
PAW double counting = 19022.51229495 -18878.06951111
entropy T*S EENTRO = 0.04772682
eigenvalues EBANDS = -2133.02304114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.41713748 eV
energy without entropy = -381.46486430 energy(sigma->0) = -381.43304642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2972549E-02 (-0.2055859E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1379048 magnetization
Broyden mixing:
rms(total) = 0.37765E-02 rms(broyden)= 0.37743E-02
rms(prec ) = 0.43172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
6.5084 2.9166 2.4362 1.3867 1.2952 1.2952 1.0269 1.0269 0.9201 0.9201
0.7698 0.7698 0.6497 0.6497 0.4517 0.6328 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21363.67664919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50412938
PAW double counting = 19021.85998322 -18877.41677732
entropy T*S EENTRO = 0.04755160
eigenvalues EBANDS = -2132.16386497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42011003 eV
energy without entropy = -381.46766163 energy(sigma->0) = -381.43596057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1587708E-02 (-0.4621103E-05)
number of electron 183.9999932 magnetization
augmentation part 6.1377862 magnetization
Broyden mixing:
rms(total) = 0.26764E-02 rms(broyden)= 0.26762E-02
rms(prec ) = 0.31453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
7.2237 3.2378 2.3013 2.3013 1.2300 1.2300 1.1576 1.1576 0.9461 0.9461
0.9385 0.6488 0.6488 0.8192 0.8192 0.7322 0.4517 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21363.90678835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50311296
PAW double counting = 19023.70125428 -18879.25814507
entropy T*S EENTRO = 0.04768320
eigenvalues EBANDS = -2131.93433201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42169774 eV
energy without entropy = -381.46938095 energy(sigma->0) = -381.43759214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3044312E-02 (-0.1896870E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1378141 magnetization
Broyden mixing:
rms(total) = 0.17676E-02 rms(broyden)= 0.17532E-02
rms(prec ) = 0.20483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
7.4193 3.4469 2.1782 2.1782 1.4464 1.4464 0.9365 0.9365 1.2050 1.2050
0.6483 0.6483 0.8705 0.8705 0.8706 0.8706 0.7729 0.4517 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.30513079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49828890
PAW double counting = 19026.41192354 -18881.96851605
entropy T*S EENTRO = 0.04812331
eigenvalues EBANDS = -2131.53494821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42474205 eV
energy without entropy = -381.47286536 energy(sigma->0) = -381.44078316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1055889E-02 (-0.5002640E-05)
number of electron 183.9999932 magnetization
augmentation part 6.1377013 magnetization
Broyden mixing:
rms(total) = 0.10394E-02 rms(broyden)= 0.10388E-02
rms(prec ) = 0.12068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
7.8672 4.2777 2.5644 2.5644 1.5642 0.9706 0.9706 1.1813 1.1311 1.1311
1.0003 1.0003 1.0131 0.6486 0.6486 0.7885 0.7885 0.7381 0.4517 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.43263032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49675652
PAW double counting = 19026.72345463 -18882.28021309
entropy T*S EENTRO = 0.04798327
eigenvalues EBANDS = -2131.40666620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42579794 eV
energy without entropy = -381.47378121 energy(sigma->0) = -381.44179237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8874972E-03 (-0.5009111E-05)
number of electron 183.9999932 magnetization
augmentation part 6.1376622 magnetization
Broyden mixing:
rms(total) = 0.49557E-03 rms(broyden)= 0.49371E-03
rms(prec ) = 0.59358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
8.0109 4.6430 2.5413 2.5413 1.4522 1.4522 1.1707 1.1707 0.9717 0.9717
1.0061 1.0061 1.0627 0.6485 0.6485 0.7885 0.7885 0.7932 0.7932 0.4517
0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.48509277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49423238
PAW double counting = 19026.55546672 -18882.11222399
entropy T*S EENTRO = 0.04793480
eigenvalues EBANDS = -2131.35251983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42668544 eV
energy without entropy = -381.47462024 energy(sigma->0) = -381.44266371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1843104E-03 (-0.3898208E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1376390 magnetization
Broyden mixing:
rms(total) = 0.45743E-03 rms(broyden)= 0.45627E-03
rms(prec ) = 0.53652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
8.2478 4.9327 2.6818 2.6818 2.0648 1.5104 1.2745 1.2745 0.9712 0.9712
1.0327 1.0327 1.0347 1.0347 0.6486 0.6486 0.8045 0.8045 0.7650 0.7650
0.4517 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.51086133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49412698
PAW double counting = 19026.40285783 -18881.95972086
entropy T*S EENTRO = 0.04790579
eigenvalues EBANDS = -2131.32669540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42686975 eV
energy without entropy = -381.47477554 energy(sigma->0) = -381.44283835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2883220E-03 (-0.9372503E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1376663 magnetization
Broyden mixing:
rms(total) = 0.46335E-03 rms(broyden)= 0.46307E-03
rms(prec ) = 0.52326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.3759 5.4365 2.8557 2.5145 2.1197 1.5514 1.3799 1.2146 1.2146 0.9775
0.9775 1.0151 1.0151 0.9520 0.9520 0.6485 0.6485 0.7977 0.7977 0.7640
0.7640 0.4517 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.54331953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49372149
PAW double counting = 19025.33968948 -18880.89655147
entropy T*S EENTRO = 0.04787263
eigenvalues EBANDS = -2131.29408791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42715807 eV
energy without entropy = -381.47503070 energy(sigma->0) = -381.44311561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6534117E-04 (-0.2347912E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1376947 magnetization
Broyden mixing:
rms(total) = 0.17502E-03 rms(broyden)= 0.17276E-03
rms(prec ) = 0.21108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
8.4535 5.6207 3.0080 2.5392 2.0059 2.0059 1.2718 1.2718 1.2729 0.9792
0.9792 1.0434 1.0434 0.6485 0.6485 0.8148 0.8148 0.9479 0.9479 0.9008
0.9008 0.7481 0.4517 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.55423197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49385570
PAW double counting = 19025.48673127 -18881.04360109
entropy T*S EENTRO = 0.04793450
eigenvalues EBANDS = -2131.28342908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42722341 eV
energy without entropy = -381.47515791 energy(sigma->0) = -381.44320158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4703615E-04 (-0.1523051E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1376881 magnetization
Broyden mixing:
rms(total) = 0.11937E-03 rms(broyden)= 0.11914E-03
rms(prec ) = 0.14612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
8.5547 6.0291 3.2963 2.3306 2.3306 2.2014 1.3677 1.3677 1.3260 0.9864
0.9864 1.0029 1.0029 1.0708 1.0455 1.0455 0.6485 0.6485 0.8034 0.8034
0.8259 0.8259 0.7601 0.4517 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.56811291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49398915
PAW double counting = 19025.57014552 -18881.12702187
entropy T*S EENTRO = 0.04794097
eigenvalues EBANDS = -2131.26972855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42727045 eV
energy without entropy = -381.47521142 energy(sigma->0) = -381.44325077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3333288E-04 (-0.1119562E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1376788 magnetization
Broyden mixing:
rms(total) = 0.10253E-03 rms(broyden)= 0.10250E-03
rms(prec ) = 0.11804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
8.7095 6.2589 3.7929 2.4032 2.4032 1.8545 1.4640 1.4640 1.4567 0.9806
0.9806 1.0778 1.0778 1.1515 1.1515 0.6485 0.6485 1.0244 1.0244 0.8092
0.8092 0.8326 0.8326 0.7546 0.4517 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.57573613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49405437
PAW double counting = 19025.62239734 -18881.17928778
entropy T*S EENTRO = 0.04794150
eigenvalues EBANDS = -2131.26219033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42730378 eV
energy without entropy = -381.47524528 energy(sigma->0) = -381.44328428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1734835E-04 (-0.6125292E-07)
number of electron 183.9999932 magnetization
augmentation part 6.1376843 magnetization
Broyden mixing:
rms(total) = 0.88376E-04 rms(broyden)= 0.88304E-04
rms(prec ) = 0.98383E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
8.8192 6.8087 4.3817 2.6456 2.5886 2.3874 1.5370 1.5370 1.3283 1.3283
0.9832 0.9832 1.0334 1.0334 0.6485 0.6485 1.1668 0.4517 0.8102 0.8102
1.0093 1.0093 0.9159 0.8670 0.8670 0.6205 0.7590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.57889758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49391061
PAW double counting = 19025.55481825 -18881.11166566
entropy T*S EENTRO = 0.04793473
eigenvalues EBANDS = -2131.25893873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42732113 eV
energy without entropy = -381.47525586 energy(sigma->0) = -381.44329937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1203227E-04 (-0.5320143E-07)
number of electron 183.9999932 magnetization
augmentation part 6.1376839 magnetization
Broyden mixing:
rms(total) = 0.54384E-04 rms(broyden)= 0.54159E-04
rms(prec ) = 0.58647E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
8.9038 6.8182 4.4885 2.7645 2.4509 2.1614 1.3812 1.3812 1.4781 1.4781
0.9847 0.9847 1.0471 1.0471 1.1790 1.1790 0.6485 0.6485 0.4517 0.8126
0.8126 0.9154 0.9154 0.8397 0.8397 0.6204 0.7805 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.58259630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49390695
PAW double counting = 19025.61593973 -18881.17278168
entropy T*S EENTRO = 0.04792649
eigenvalues EBANDS = -2131.25524560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42733316 eV
energy without entropy = -381.47525965 energy(sigma->0) = -381.44330866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1090310E-05 (-0.1568990E-07)
number of electron 183.9999932 magnetization
augmentation part 6.1376839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.18381165
-Hartree energ DENC = -21364.58425582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49395589
PAW double counting = 19025.61334828 -18881.17020317
entropy T*S EENTRO = 0.04792634
eigenvalues EBANDS = -2131.25362302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42733425 eV
energy without entropy = -381.47526059 energy(sigma->0) = -381.44330970
--------------------------------------------------------------------------------------------------------
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 -57.5370 2 -57.4867 3 -57.9626 4 -57.7976 5 -57.3026
6 -57.9635 7 -93.1056 8 -93.4807 9 -93.0501 10 -92.9953
11 -92.7971 12 -93.0806 13 -93.6687 14 -93.0630 15 -93.0384
16 -92.5529 17 -79.4386 18 -79.9508 19 -80.4204 20 -80.1829
21 -79.6586 22 -79.6193 23 -80.3174 24 -80.2322 25 -71.9570
26 -72.1909 27 -72.3149 28 -71.8465 29 -72.1469 30 -72.2932
31 -41.7215 32 -41.6026 33 -43.4458 34 -41.2488 35 -41.2176
36 -41.3282 37 -41.8153 38 -41.8437 39 -41.7692 40 -44.8547
41 -44.6904 42 -39.8031 43 -39.9652 44 -40.0722 45 -39.4173
46 -39.9101 47 -39.8521 48 -42.8794 49 -42.9172 50 -43.6963
51 -43.2729 52 -41.9128 53 -41.7686 54 -43.9912 55 -41.2613
56 -41.4093 57 -40.6056 58 -41.6676 59 -41.6836 60 -41.5888
61 -44.6164 62 -44.5496 63 -40.2266 64 -39.5628 65 -40.1359
66 -40.3366 67 -39.2929 68 -39.7624 69 -42.3930 70 -42.3772
71 -43.1403 72 -43.1940
E-fermi : -5.0916 XC(G=0): -1.0263 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9996 2.00000
2 -24.8635 2.00000
3 -24.4483 2.00000
4 -24.3769 2.00000
5 -24.3760 2.00000
6 -24.2003 2.00000
7 -23.7124 2.00000
8 -23.5804 2.00000
9 -21.0583 2.00000
10 -20.4447 2.00000
11 -20.3256 2.00000
12 -20.1047 2.00000
13 -19.5831 2.00000
14 -19.2863 2.00000
15 -17.2747 2.00000
16 -17.2678 2.00000
17 -16.7443 2.00000
18 -16.7320 2.00000
19 -16.3200 2.00000
20 -16.1839 2.00000
21 -13.7043 2.00000
22 -13.5780 2.00000
23 -13.3731 2.00000
24 -13.3177 2.00000
25 -12.9880 2.00000
26 -12.7179 2.00000
27 -12.5321 2.00000
28 -12.4424 2.00000
29 -12.3999 2.00000
30 -12.3272 2.00000
31 -11.7938 2.00000
32 -11.7806 2.00000
33 -11.6219 2.00000
34 -11.5594 2.00000
35 -11.1873 2.00000
36 -10.7946 2.00000
37 -10.5304 2.00000
38 -10.3529 2.00000
39 -10.3025 2.00000
40 -10.2148 2.00000
41 -9.9967 2.00000
42 -9.9623 2.00000
43 -9.8186 2.00000
44 -9.6705 2.00000
45 -9.6287 2.00000
46 -9.5660 2.00000
47 -9.4523 2.00000
48 -9.4422 2.00000
49 -9.3643 2.00000
50 -9.3280 2.00000
51 -9.2754 2.00000
52 -9.2215 2.00000
53 -9.1060 2.00000
54 -9.0332 2.00000
55 -9.0212 2.00000
56 -8.9060 2.00000
57 -8.7648 2.00000
58 -8.6618 2.00000
59 -8.6397 2.00000
60 -8.5844 2.00000
61 -8.4983 2.00000
62 -8.3971 2.00000
63 -8.3230 2.00000
64 -8.1180 2.00000
65 -8.0821 2.00000
66 -8.0500 2.00000
67 -7.9463 2.00000
68 -7.8255 2.00000
69 -7.8050 2.00000
70 -7.7788 2.00000
71 -7.7444 2.00000
72 -7.5427 2.00000
73 -7.3925 2.00000
74 -7.3847 2.00000
75 -7.3058 2.00000
76 -7.2719 2.00000
77 -7.1463 2.00000
78 -7.0467 2.00000
79 -6.8877 2.00000
80 -6.8444 2.00000
81 -6.7823 2.00000
82 -6.6880 2.00000
83 -6.6278 2.00000
84 -6.5014 2.00000
85 -6.0288 2.00000
86 -6.0221 2.00000
87 -5.8517 2.00000
88 -5.6761 2.00029
89 -5.4170 2.04367
90 -5.3019 2.05932
91 -5.2626 2.00562
92 -5.2238 1.89110
93 -0.8093 -0.00000
94 -0.7533 -0.00000
95 -0.4209 -0.00000
96 -0.2966 -0.00000
97 -0.2742 -0.00000
98 -0.1371 -0.00000
99 -0.0985 -0.00000
100 -0.0185 -0.00000
101 0.1384 -0.00000
102 0.1493 -0.00000
103 0.2582 0.00000
104 0.2951 0.00000
105 0.3552 0.00000
106 0.4016 0.00000
107 0.4837 0.00000
108 0.5123 0.00000
109 0.5473 0.00000
110 0.5662 0.00000
111 0.5872 0.00000
112 0.6572 0.00000
113 0.6871 0.00000
114 0.7122 0.00000
115 0.7317 0.00000
116 0.7768 0.00000
117 0.8100 0.00000
118 0.8240 0.00000
119 0.8254 0.00000
120 0.8546 0.00000
121 0.8780 0.00000
122 0.9209 0.00000
123 0.9622 0.00000
124 1.0191 0.00000
125 1.0272 0.00000
126 1.0717 0.00000
127 1.0887 0.00000
128 1.0915 0.00000
129 1.1327 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 0.003
13.534 17.996 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.313 0.002 -0.003 8.440 -0.003 0.005
0.003 0.004 0.002 -4.311 0.001 -0.003 8.436 -0.001
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.001 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.001 0.005 -18.641 0.002
0.003 0.003 0.005 -0.001 8.428 -0.010 0.002 -18.626
total augmentation occupancy for first ion, spin component: 1
7.340 -3.124 0.091 0.189 -0.025 0.013 0.030 -0.004
-3.124 1.357 -0.068 -0.152 0.025 -0.007 -0.017 0.002
0.091 -0.068 1.590 -0.003 -0.007 0.138 -0.003 0.006
0.189 -0.152 -0.003 1.596 0.012 -0.003 0.133 -0.000
-0.025 0.025 -0.007 0.012 1.625 0.006 -0.000 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.000 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.000 0.126 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 4631.45147 4495.52901 5880.19103 584.56780 -576.16696 1171.64391
Hartree 6585.31198 6628.59994 8150.67722 520.88433 -472.35339 1136.18191
E(xc) -723.82912 -724.42458 -724.40801 -0.00969 -0.22593 -0.19149
Local -13190.43746-13118.20442-16011.14137 -1102.97273 1023.87648 -2309.23096
n-local -63.84353 -61.40788 -63.24213 0.05447 -1.56721 0.57496
augment 10.52507 10.44524 9.77540 -0.30754 1.65176 -0.21127
Kinetic 2739.32390 2743.05366 2733.62937 4.64862 20.83231 1.20310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2650698 -13.6462817 -11.7557465 6.8652705 -3.9529333 -0.0298468
in kB 0.2252073 -2.4293070 -2.0927545 1.2221534 -0.7037000 -0.0053133
external PRESSURE = -1.4322847 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.318E+02 -.106E+03 -.109E+03 0.306E+02 0.102E+03 -.788E+00 0.119E+01 0.332E+01 -.950E-04 -.222E-04 0.274E-04
0.649E+02 0.186E+03 0.262E+02 -.646E+02 -.184E+03 -.259E+02 -.307E+00 -.297E+01 -.295E+00 -.499E-04 -.878E-04 0.101E-05
0.159E+03 0.113E+03 0.270E+02 -.158E+03 -.111E+03 -.268E+02 -.165E+01 -.244E+01 -.167E+00 -.256E-04 0.233E-04 0.497E-05
-.169E+03 -.249E+02 -.774E+02 0.168E+03 0.241E+02 0.743E+02 0.122E+01 0.172E+01 0.322E+01 0.380E-04 -.418E-04 0.215E-04
0.595E+02 -.657E+02 -.136E+03 -.571E+02 0.673E+02 0.134E+03 -.366E+01 0.907E+00 0.864E+00 0.161E-03 -.877E-04 0.122E-03
0.538E+02 -.143E+03 -.593E+02 -.516E+02 0.141E+03 0.579E+02 -.219E+01 0.191E+01 0.144E+01 0.781E-04 -.822E-04 0.548E-04
0.931E+02 0.612E+02 0.584E+01 -.958E+02 -.626E+02 -.672E+01 0.204E+01 0.123E+01 0.578E+00 -.111E-03 -.538E-04 -.516E-04
0.125E+03 0.218E+02 -.159E+02 -.125E+03 -.248E+02 0.182E+02 -.378E+00 0.319E+01 -.238E+01 -.712E-04 0.355E-05 0.389E-04
-.121E+02 -.157E+03 0.282E+01 0.123E+02 0.158E+03 -.566E+01 0.138E+00 -.102E+01 0.310E+01 -.231E-03 0.162E-04 0.148E-03
-.734E+02 0.106E+03 0.816E+02 0.745E+02 -.105E+03 -.789E+02 -.164E+01 -.130E+01 -.365E+01 0.110E-03 -.411E-03 0.134E-03
0.131E+02 0.162E+03 -.900E+02 -.137E+02 -.165E+03 0.911E+02 0.699E+00 0.333E+01 -.455E+00 -.229E-04 -.178E-03 0.134E-03
-.821E+02 -.561E+02 -.359E+02 0.797E+02 0.573E+02 0.394E+02 0.160E+01 -.167E+01 -.342E+01 0.937E-04 -.327E-04 0.302E-04
-.461E+02 -.832E+02 -.539E+02 0.451E+02 0.835E+02 0.557E+02 0.848E+00 0.165E+00 -.218E+01 0.221E-04 -.890E-04 0.366E-04
-.199E+03 0.104E+03 0.620E+02 0.201E+03 -.107E+03 -.632E+02 -.239E+01 0.332E+01 0.267E+01 0.299E-05 -.209E-03 0.205E-03
0.429E+02 0.973E+02 0.850E+02 -.453E+02 -.981E+02 -.876E+02 0.381E+01 0.456E+00 0.409E+01 0.916E-04 0.830E-04 0.234E-03
0.712E+02 0.121E+03 -.945E+02 -.715E+02 -.121E+03 0.970E+02 -.968E+00 -.120E+00 -.297E+01 0.486E-03 0.554E-04 0.388E-03
-.684E+02 -.494E+02 0.273E+03 0.103E+03 0.430E+02 -.285E+03 -.349E+02 0.652E+01 0.117E+02 -.112E-03 -.575E-04 -.124E-03
0.108E+03 -.782E+02 -.132E+03 -.119E+03 0.784E+02 0.153E+03 0.104E+02 -.322E+00 -.199E+02 -.237E-03 -.952E-04 0.765E-04
0.735E+02 -.121E+03 0.241E+03 -.389E+02 0.113E+03 -.238E+03 -.344E+02 0.712E+01 -.260E+01 -.677E-04 -.731E-04 -.308E-04
0.244E+03 -.228E+03 -.550E+02 -.228E+03 0.262E+03 0.473E+02 -.157E+02 -.340E+02 0.760E+01 -.868E-05 -.613E-04 0.778E-04
0.361E+02 -.320E+01 0.249E+03 -.641E+02 -.215E+02 -.254E+03 0.279E+02 0.239E+02 0.591E+01 0.287E-03 -.770E-04 0.555E-04
-.251E+03 0.597E+02 -.489E+02 0.260E+03 -.610E+02 0.617E+02 -.803E+01 0.354E+00 -.133E+02 0.502E-04 -.367E-03 0.157E-03
-.778E+02 -.108E+03 0.255E+03 0.671E+02 0.751E+02 -.259E+03 0.109E+02 0.325E+02 0.403E+01 0.943E-04 -.995E-04 0.358E-04
-.297E+03 -.198E+03 -.591E+01 0.322E+03 0.192E+03 -.219E+02 -.249E+02 0.644E+01 0.282E+02 -.769E-04 -.198E-03 0.758E-04
-.405E+01 0.852E+02 -.265E+02 0.273E+01 -.878E+02 0.277E+02 0.143E+01 0.252E+01 -.136E+01 -.181E-03 -.266E-03 0.289E-03
0.904E+02 0.405E+02 -.208E+03 -.886E+02 -.562E+02 0.211E+03 -.180E+01 0.156E+02 -.318E+01 -.340E-04 -.128E-04 0.117E-03
-.301E+02 -.129E+03 0.136E+03 0.194E+02 0.124E+03 -.154E+03 0.936E+01 0.374E+01 0.180E+02 0.213E-03 0.637E-04 0.320E-03
-.433E+02 0.125E+03 0.137E+02 0.419E+02 -.126E+03 -.144E+02 0.994E+00 -.595E-01 -.985E+00 0.206E-03 -.220E-04 0.509E-03
-.813E+02 0.858E+02 -.216E+03 0.714E+02 -.903E+02 0.222E+03 0.132E+02 0.561E+01 -.340E+01 -.122E-03 -.141E-03 -.204E-04
-.735E+02 0.179E+03 0.993E+02 0.591E+02 -.180E+03 -.105E+03 0.132E+02 0.135E+01 0.560E+01 0.117E-03 0.143E-03 0.265E-03
0.457E+02 0.279E+02 -.728E+02 -.472E+02 -.306E+02 0.770E+02 0.151E+01 0.269E+01 -.426E+01 -.212E-04 -.108E-05 0.135E-04
0.107E+02 -.747E+02 -.425E+02 -.947E+01 0.794E+02 0.443E+02 -.131E+01 -.479E+01 -.178E+01 -.244E-04 -.307E-05 0.115E-04
0.454E+02 -.510E+02 0.777E+02 -.511E+02 0.547E+02 -.814E+02 0.584E+01 -.379E+01 0.381E+01 0.147E-04 -.227E-04 -.648E-06
0.286E+02 0.641E+02 -.496E+02 -.293E+02 -.664E+02 0.543E+02 0.734E+00 0.232E+01 -.479E+01 -.413E-05 -.200E-04 0.273E-05
-.338E+02 0.612E+02 0.338E+02 0.385E+02 -.631E+02 -.357E+02 -.464E+01 0.191E+01 0.195E+01 -.123E-04 -.306E-04 0.203E-05
0.511E+02 0.592E+02 0.415E+02 -.549E+02 -.609E+02 -.447E+02 0.383E+01 0.172E+01 0.329E+01 -.232E-05 -.150E-04 -.109E-05
0.733E+02 0.143E+02 0.474E+02 -.774E+02 -.137E+02 -.512E+02 0.394E+01 -.591E+00 0.373E+01 -.583E-05 0.158E-05 -.429E-05
0.583E+02 0.404E+02 -.479E+02 -.607E+02 -.421E+02 0.525E+02 0.228E+01 0.173E+01 -.457E+01 -.893E-05 0.518E-05 0.124E-04
0.455E+01 0.682E+02 0.276E+02 -.123E+01 -.723E+02 -.294E+02 -.326E+01 0.400E+01 0.172E+01 -.359E-05 0.148E-06 -.476E-05
0.676E+02 -.589E+02 0.946E+02 -.727E+02 0.630E+02 -.101E+03 0.484E+01 -.392E+01 0.591E+01 -.127E-04 -.387E-05 -.180E-04
0.115E+03 0.334E+01 -.452E+02 -.122E+03 -.555E+01 0.486E+02 0.742E+01 0.217E+01 -.338E+01 0.200E-04 0.333E-05 0.607E-05
-.587E+00 -.358E+02 0.516E+02 0.108E+01 0.366E+02 -.547E+02 -.113E+01 -.908E+00 0.299E+01 -.798E-04 0.192E-04 -.370E-04
0.764E+01 -.629E+02 -.329E+02 -.741E+01 0.651E+02 0.347E+02 -.241E+00 -.229E+01 -.189E+01 -.268E-04 0.362E-04 0.579E-04
-.184E+02 0.237E+02 -.105E+02 0.214E+02 -.250E+02 0.128E+02 -.235E+01 0.118E+01 -.195E+01 0.847E-04 -.785E-04 0.643E-04
-.587E+01 0.347E+02 0.490E+02 0.579E+01 -.353E+02 -.501E+02 -.244E+00 0.139E+01 0.212E+01 0.247E-04 -.846E-04 -.270E-04
0.287E+02 0.618E+02 -.596E+01 -.313E+02 -.647E+02 0.469E+01 0.211E+01 0.231E+01 0.107E+01 -.456E-05 -.358E-04 0.106E-04
-.172E+02 0.409E+02 -.335E+02 0.198E+02 -.421E+02 0.347E+02 -.252E+01 0.129E+01 -.132E+01 0.205E-04 -.315E-04 0.219E-04
0.860E+02 -.206E+02 -.287E+02 -.929E+02 0.229E+02 0.276E+02 0.672E+01 -.240E+01 0.994E+00 -.487E-04 0.116E-04 0.181E-04
-.187E+02 -.444E+02 -.792E+02 0.223E+02 0.487E+02 0.840E+02 -.330E+01 -.435E+01 -.479E+01 0.176E-04 0.287E-04 0.445E-04
-.674E+02 -.423E+02 0.224E+02 0.790E+02 0.462E+02 -.227E+02 -.833E+01 -.246E+01 0.123E+00 0.231E-03 0.752E-04 0.112E-04
0.275E+02 -.826E+02 -.246E+02 -.308E+02 0.873E+02 0.280E+02 0.387E+01 -.469E+01 -.350E+01 -.847E-04 0.155E-03 0.130E-03
-.237E+02 -.139E+02 -.834E+02 0.228E+02 0.142E+02 0.887E+02 0.108E+01 -.208E+00 -.516E+01 0.658E-05 -.103E-04 0.106E-04
-.978E+02 0.715E+01 -.101E+02 0.103E+03 -.803E+01 0.956E+01 -.526E+01 0.662E+00 0.240E+00 -.588E-05 -.154E-04 0.265E-05
-.341E+02 -.565E+02 0.919E+02 0.379E+02 0.636E+02 -.975E+02 -.342E+01 -.628E+01 0.513E+01 0.240E-04 -.263E-04 0.180E-04
-.129E+01 -.265E+02 -.844E+02 0.214E+01 0.278E+02 0.894E+02 -.754E+00 -.144E+01 -.513E+01 0.259E-04 -.177E-04 0.302E-04
0.317E+02 0.361E+02 -.258E+02 -.343E+02 -.428E+02 0.256E+02 0.183E+01 0.570E+01 0.417E+00 0.531E-04 -.587E-04 0.428E-04
0.519E+02 -.464E+02 -.592E+01 -.538E+02 0.478E+02 0.515E+01 0.309E+01 -.256E+01 0.169E+01 0.371E-04 0.611E-05 0.365E-04
0.131E+02 -.814E+02 0.140E+02 -.133E+02 0.861E+02 -.161E+02 0.316E+00 -.487E+01 0.207E+01 0.122E-04 -.240E-04 0.126E-04
0.554E+01 -.367E+02 -.722E+02 -.540E+01 0.374E+02 0.775E+02 -.844E-01 -.696E+00 -.528E+01 0.150E-04 -.179E-04 0.239E-04
0.625E+02 -.145E+02 0.815E+00 -.670E+02 0.122E+02 -.191E+01 0.476E+01 0.217E+01 0.108E+01 0.218E-04 -.115E-04 0.150E-04
-.297E+02 -.850E+02 0.909E+02 0.312E+02 0.908E+02 -.960E+02 -.156E+01 -.594E+01 0.534E+01 0.973E-05 -.186E-04 -.684E-05
-.354E+02 -.823E+02 -.778E+02 0.356E+02 0.870E+02 0.836E+02 -.186E+00 -.499E+01 -.620E+01 -.751E-05 -.177E-04 0.341E-04
-.453E+02 0.149E+02 0.538E+02 0.462E+02 -.152E+02 -.578E+02 -.651E+00 0.195E+00 0.324E+01 0.135E-04 -.151E-04 0.432E-04
-.716E+02 0.291E+02 -.186E+02 0.739E+02 -.300E+02 0.200E+02 -.229E+01 0.872E+00 -.175E+01 -.462E-04 -.195E-04 0.311E-04
0.346E+02 0.457E+02 0.773E-02 -.375E+02 -.472E+02 0.115E+01 0.263E+01 0.145E+01 -.111E+01 0.267E-04 0.377E-05 0.462E-04
0.434E+01 0.682E+00 0.534E+02 -.503E+01 0.178E+01 -.567E+02 0.522E+00 -.198E+01 0.271E+01 0.369E-04 -.383E-05 0.416E-04
0.329E+02 -.226E+01 -.296E+02 -.348E+02 0.382E+01 0.299E+02 0.214E+01 -.189E+01 -.368E+00 0.134E-03 -.620E-04 0.481E-04
0.169E+02 0.589E+02 -.248E+02 -.181E+02 -.620E+02 0.251E+02 0.120E+01 0.286E+01 -.419E+00 0.842E-04 0.743E-04 0.145E-04
-.282E+02 -.512E+02 -.582E+02 0.287E+02 0.550E+02 0.593E+02 -.107E+01 -.565E+01 -.172E+01 -.451E-04 -.278E-03 -.931E-04
-.751E+02 0.526E+02 -.469E+02 0.783E+02 -.547E+02 0.478E+02 -.486E+01 0.311E+01 -.155E+01 -.228E-03 0.140E-03 -.983E-04
-.710E+02 0.103E+02 0.661E+02 0.768E+02 -.853E+01 -.714E+02 -.530E+01 -.176E+01 0.502E+01 0.304E-04 0.298E-04 0.261E-04
-.343E+02 0.852E+02 -.326E+02 0.364E+02 -.915E+02 0.376E+02 -.188E+01 0.580E+01 -.450E+01 0.112E-04 0.247E-04 0.463E-04
-----------------------------------------------------------------------------------------------
0.300E+02 -.564E+02 -.293E+02 -.924E-13 -.185E-12 0.355E-12 -.300E+02 0.563E+02 0.294E+02 0.886E-03 -.269E-02 0.397E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63786 10.51823 5.04203 0.088078 -0.029713 0.065183
8.21779 7.90294 4.33798 0.036124 -0.030567 0.060183
4.31363 9.08930 3.57314 0.093152 0.103457 0.019786
19.57629 12.85851 7.14023 0.108777 0.895042 0.137766
16.92902 11.59933 7.81799 -1.287993 2.521665 -1.027726
17.68752 15.51668 7.12150 0.038706 -0.109198 0.100391
8.24403 9.77032 4.42122 -0.597711 -0.202534 -0.306120
5.24938 10.68673 3.84236 -0.175366 0.251484 -0.098336
10.87553 10.72425 5.53315 0.430484 0.030730 0.262506
13.33527 9.40102 5.18880 -0.506464 -0.627246 -1.006663
11.38825 8.35029 7.40824 0.082616 0.673298 0.696254
18.34851 11.58584 6.61500 -0.733549 -0.432704 0.066640
19.20169 14.57055 6.45148 -0.205331 0.462307 -0.357176
18.94272 8.44690 6.34267 0.128660 0.429991 1.443547
16.89656 6.45707 5.27656 1.425228 -0.364054 1.415869
16.81343 7.33209 8.23847 -1.256939 0.528951 -0.497961
8.63130 10.36889 2.92899 -0.104879 0.117368 -0.017974
9.34167 10.26717 5.53077 -1.029420 -0.210615 0.264444
5.98202 11.24207 2.43513 0.201187 -0.279351 0.421667
4.17696 11.89424 4.28106 0.246611 -0.047760 -0.170642
17.70515 11.78387 5.08949 -0.092369 -0.717010 0.730196
18.86250 10.04877 6.80098 0.487582 -0.936504 -0.521836
18.98189 14.34535 4.79909 0.228516 0.025226 -0.004378
20.54542 15.55834 6.61002 -0.135476 0.217066 0.405670
11.83537 9.36529 6.05875 0.109262 -0.072719 -0.168530
10.56664 9.15441 8.72129 -0.008186 -0.137914 -0.402200
13.41730 11.08765 4.77745 -1.386501 -0.950817 -0.018581
17.53840 7.48004 6.67155 -0.391532 -0.702462 -1.726200
17.83551 7.70840 9.49901 3.256350 1.159902 2.553879
17.96816 5.17216 4.71934 -1.235694 1.141764 0.131525
6.31284 9.94716 5.92786 -0.053813 0.004147 0.001253
6.91251 11.52625 5.40415 -0.069175 -0.029421 -0.038028
7.89185 10.83589 2.47817 0.116312 -0.094810 0.104219
8.05916 7.43628 5.32318 -0.000881 0.040607 -0.028791
9.17045 7.52016 3.93824 -0.018854 0.033541 0.005955
7.41835 7.55969 3.66207 0.020047 0.007716 0.011634
3.52281 9.21734 2.82632 -0.139731 -0.018698 -0.118375
3.84980 8.75115 4.50943 -0.061580 -0.046424 0.076402
4.98011 8.28852 3.22798 0.050457 -0.053732 -0.037120
5.41999 11.67403 1.78610 -0.273259 0.220190 -0.324060
3.33609 11.61801 4.66431 -0.230596 -0.049630 0.095427
11.34468 11.13391 4.18858 -0.627540 -0.047712 -0.106223
11.02398 11.89076 6.47701 -0.013391 -0.103843 -0.065399
14.39293 8.88362 6.04798 0.602212 -0.116880 0.409157
13.46788 8.52513 3.85454 -0.321172 0.768730 1.063611
10.45948 7.33940 6.93741 -0.467298 -0.556159 -0.193206
12.60708 7.74153 8.01282 0.085771 0.010185 -0.168370
9.62305 9.50147 8.57242 -0.145308 -0.066406 -0.078913
11.03245 9.77195 9.37694 0.292469 0.007989 0.027618
14.33598 11.36090 4.77766 3.234850 1.471261 -0.216038
12.84857 11.75010 5.31308 0.569718 0.015951 -0.042005
19.34324 12.91097 8.21758 0.168273 0.075779 0.126388
20.67131 12.71826 7.07280 -0.268835 -0.215137 -0.294620
18.09289 12.46952 4.54709 0.407917 0.806353 -0.500868
17.09932 11.89124 8.86409 0.093248 -0.085921 -0.115338
16.59928 10.59035 7.74750 -0.819075 -1.081168 0.238638
16.09299 12.29665 7.37012 1.175803 -1.161067 0.925339
17.63986 16.53089 6.68259 0.179325 -0.137983 -0.041844
17.72170 15.65603 8.21541 0.052318 -0.059135 -0.010677
16.70929 15.05334 6.89553 0.265413 -0.148092 -0.016250
19.17193 15.07496 4.17995 -0.045160 -0.147586 0.309090
20.54054 16.16215 7.38237 0.036655 -0.259865 -0.415751
19.21764 8.34070 4.92092 0.153878 -0.070392 -0.750156
20.09580 7.98637 7.19089 -0.063321 -0.115589 -0.273057
15.68044 5.80270 5.80037 -0.205563 -0.002162 0.054747
16.68113 7.30013 4.12469 -0.163310 0.486554 -0.631861
15.68579 8.34362 8.41416 0.241167 -0.337633 -0.156675
16.26967 5.96455 8.40799 0.007107 -0.230935 -0.078694
18.03146 8.72301 9.79157 -0.552465 -1.873585 -0.651867
18.71417 7.14734 9.76137 -1.728485 0.914181 -0.613248
18.68800 5.40904 4.06100 0.478608 0.053749 -0.344041
18.22804 4.41427 5.31912 0.223343 -0.514055 0.410816
-----------------------------------------------------------------------------------
total drift: 0.019509 -0.037764 0.017625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.4273342531 eV
energy without entropy= -381.4752605881 energy(sigma->0) = -381.44330970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.501 0.013 2.187
2 0.671 1.503 0.017 2.192
3 0.672 1.510 0.017 2.199
4 0.673 1.493 0.013 2.179
5 0.672 1.498 0.017 2.187
6 0.670 1.488 0.017 2.175
7 0.670 0.971 0.341 1.981
8 0.673 0.961 0.317 1.951
9 0.686 0.997 0.297 1.980
10 0.682 0.972 0.232 1.886
11 0.680 0.985 0.235 1.900
12 0.668 0.975 0.346 1.989
13 0.670 0.935 0.303 1.908
14 0.674 0.960 0.268 1.902
15 0.681 0.957 0.207 1.845
16 0.682 1.006 0.264 1.951
17 1.243 2.948 0.010 4.201
18 1.240 2.995 0.006 4.241
19 1.242 2.956 0.010 4.208
20 1.245 2.944 0.011 4.200
21 1.243 2.957 0.011 4.211
22 1.236 2.975 0.005 4.215
23 1.240 2.948 0.009 4.198
24 1.247 2.932 0.010 4.189
25 0.972 2.208 0.006 3.186
26 0.964 2.228 0.014 3.206
27 0.979 2.254 0.017 3.250
28 0.974 2.175 0.006 3.155
29 0.961 2.207 0.012 3.179
30 0.962 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.161 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 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.157 0.006 0.000 0.164
41 0.157 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.156 0.001 0.000 0.156
45 0.140 0.000 0.000 0.141
46 0.157 0.001 0.000 0.158
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.179 0.005 0.000 0.185
51 0.160 0.004 0.000 0.164
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.156 0.006 0.000 0.163
55 0.162 0.002 0.000 0.164
56 0.169 0.003 0.000 0.172
57 0.149 0.002 0.000 0.150
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.152 0.005 0.000 0.158
63 0.157 0.001 0.000 0.158
64 0.151 0.001 0.000 0.152
65 0.152 0.001 0.000 0.153
66 0.156 0.001 0.000 0.157
67 0.149 0.001 0.000 0.150
68 0.153 0.001 0.000 0.154
69 0.147 0.003 0.000 0.150
70 0.148 0.003 0.000 0.151
71 0.165 0.004 0.000 0.169
72 0.165 0.004 0.000 0.170
--------------------------------------------------
tot 33.14 55.78 3.05 91.98
total amount of memory used by VASP MPI-rank0 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 706.285
User time (sec): 634.693
System time (sec): 71.591
Elapsed time (sec): 708.480
Maximum memory used (kb): 1305780.
Average memory used (kb): N/A
Minor page faults: 398568
Major page faults: 0
Voluntary context switches: 12933