iterations/neb0_image06_iter37_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 05:51:18
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 0.216 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.455 0.229- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.640 0.485- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.554 0.583 0.499- 55 1.10 57 1.10 56 1.11 12 1.84
6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.270 0.490 0.286- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.170 0.535 0.247- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.447 0.473 0.355- 45 1.48 44 1.51 25 1.73 27 1.75
11 0.376 0.421 0.488- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.577 0.441- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.642 0.726 0.439- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.363- 65 1.49 66 1.49 30 1.73 28 1.74
16 0.565 0.367 0.559- 67 1.49 68 1.50 29 1.71 28 1.78
17 0.283 0.522 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.357- 9 1.65 7 1.65
19 0.194 0.562 0.153- 40 0.97 8 1.67
20 0.134 0.596 0.275- 41 0.97 8 1.67
21 0.600 0.585 0.331- 54 0.98 12 1.66
22 0.626 0.501 0.461- 14 1.64 12 1.64
23 0.638 0.715 0.329- 61 0.97 13 1.68
24 0.689 0.768 0.455- 62 0.97 13 1.66
25 0.395 0.475 0.403- 10 1.73 9 1.75 11 1.76
26 0.347 0.459 0.573- 48 1.02 49 1.02 11 1.72
27 0.461 0.558 0.350- 51 1.02 50 1.06 10 1.75
28 0.589 0.370 0.451- 14 1.74 15 1.74 16 1.78
29 0.600 0.386 0.644- 69 1.02 70 1.02 16 1.71
30 0.605 0.258 0.325- 72 1.02 71 1.02 15 1.73
31 0.205 0.498 0.386- 1 1.10
32 0.224 0.578 0.352- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.345- 2 1.10
35 0.300 0.377 0.253- 2 1.10
36 0.242 0.380 0.235- 2 1.10
37 0.111 0.462 0.179- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.415 0.206- 3 1.10
40 0.175 0.584 0.110- 19 0.97
41 0.106 0.583 0.300- 20 0.97
42 0.378 0.559 0.272- 9 1.48
43 0.361 0.598 0.424- 9 1.49
44 0.475 0.426 0.413- 10 1.51
45 0.452 0.451 0.261- 10 1.48
46 0.344 0.372 0.447- 11 1.49
47 0.416 0.388 0.526- 11 1.49
48 0.315 0.476 0.561- 26 1.02
49 0.363 0.490 0.616- 26 1.02
50 0.492 0.566 0.319- 27 1.06
51 0.463 0.579 0.412- 27 1.02
52 0.641 0.641 0.557- 4 1.10
53 0.681 0.622 0.473- 4 1.10
54 0.614 0.625 0.306- 21 0.98
55 0.553 0.576 0.572- 5 1.10
56 0.538 0.539 0.469- 5 1.11
57 0.536 0.629 0.480- 5 1.10
58 0.593 0.827 0.455- 6 1.10
59 0.596 0.782 0.557- 6 1.10
60 0.562 0.752 0.469- 6 1.10
61 0.645 0.752 0.291- 23 0.97
62 0.689 0.803 0.500- 24 0.97
63 0.646 0.418 0.336- 14 1.50
64 0.674 0.402 0.488- 14 1.49
65 0.528 0.289 0.396- 15 1.49
66 0.562 0.364 0.283- 15 1.49
67 0.527 0.417 0.566- 16 1.49
68 0.548 0.297 0.570- 16 1.50
69 0.606 0.434 0.660- 29 1.02
70 0.627 0.357 0.658- 29 1.02
71 0.629 0.270 0.281- 30 1.02
72 0.614 0.220 0.366- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.216282210 0.526684190 0.327656740
0.268330990 0.396366660 0.279485530
0.138035110 0.455370940 0.229040620
0.646818990 0.640338260 0.484668080
0.554162150 0.583408630 0.499172940
0.593984330 0.776209170 0.484304540
0.270071820 0.489550790 0.285953880
0.169612160 0.535023360 0.246819290
0.361335150 0.539245410 0.361952100
0.447480500 0.472555560 0.355321750
0.375652580 0.421358450 0.487536210
0.607907730 0.576647170 0.440646070
0.642017430 0.726326910 0.439336630
0.635027980 0.422337920 0.433640720
0.569978220 0.321302670 0.363207870
0.564679170 0.367250880 0.558516410
0.282602400 0.521647950 0.187531890
0.309806500 0.510805560 0.356954400
0.194135910 0.561599860 0.152988100
0.134170740 0.595649700 0.274543450
0.600288680 0.584559470 0.331216530
0.625712630 0.500534410 0.460842900
0.638007810 0.714724110 0.328962610
0.689213870 0.768314490 0.455179690
0.395011150 0.474977830 0.403279010
0.346612070 0.459382500 0.572844150
0.461353600 0.557649010 0.349972760
0.589360860 0.370377970 0.450961990
0.600152800 0.385930560 0.643900550
0.604662730 0.258289370 0.324827440
0.204719530 0.498116030 0.386183350
0.224278220 0.577517500 0.351640810
0.257350360 0.542885950 0.157225430
0.263091280 0.373187150 0.345131940
0.299996690 0.377179420 0.252728080
0.241520540 0.379507970 0.234727680
0.111490160 0.461780790 0.179079170
0.122459190 0.437894040 0.291356240
0.160304770 0.415360000 0.205563490
0.175454090 0.584214200 0.109625860
0.105757910 0.583263210 0.300474640
0.377750310 0.558909910 0.272372590
0.360692820 0.597771200 0.423593330
0.474847720 0.425762750 0.412653020
0.451691700 0.451192290 0.261080070
0.344326840 0.371993540 0.446913740
0.415588370 0.387528280 0.525772950
0.315141320 0.476137420 0.561149400
0.362615040 0.490243190 0.616210940
0.492493260 0.566122920 0.319129290
0.463194080 0.578837280 0.411895940
0.640522870 0.640788090 0.557172790
0.680990300 0.622458050 0.472930030
0.613665570 0.625201650 0.305908370
0.553123780 0.576144770 0.571827190
0.538483640 0.538850350 0.468840770
0.535742300 0.628835330 0.480067250
0.593188010 0.826705410 0.454937920
0.596078150 0.781866060 0.557281510
0.561769900 0.752348780 0.469415780
0.645320510 0.752377450 0.290894070
0.689473270 0.802807970 0.500386470
0.646215330 0.417674240 0.336232710
0.674199750 0.402315590 0.488205500
0.528148340 0.289430840 0.395880570
0.561709750 0.364307830 0.283494680
0.527489410 0.416508220 0.565829670
0.547511650 0.297461450 0.569783240
0.606269820 0.434462990 0.659998890
0.627075950 0.356828400 0.658256600
0.629298430 0.269629330 0.280824010
0.614168710 0.220475380 0.365867150
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)
0.21628221 0.52668419 0.32765674
0.26833099 0.39636666 0.27948553
0.13803511 0.45537094 0.22904062
0.64681899 0.64033826 0.48466808
0.55416215 0.58340863 0.49917294
0.59398433 0.77620917 0.48430454
0.27007182 0.48955079 0.28595388
0.16961216 0.53502336 0.24681929
0.36133515 0.53924541 0.36195210
0.44748050 0.47255556 0.35532175
0.37565258 0.42135845 0.48753621
0.60790773 0.57664717 0.44064607
0.64201743 0.72632691 0.43933663
0.63502798 0.42233792 0.43364072
0.56997822 0.32130267 0.36320787
0.56467917 0.36725088 0.55851641
0.28260240 0.52164795 0.18753189
0.30980650 0.51080556 0.35695440
0.19413591 0.56159986 0.15298810
0.13417074 0.59564970 0.27454345
0.60028868 0.58455947 0.33121653
0.62571263 0.50053441 0.46084290
0.63800781 0.71472411 0.32896261
0.68921387 0.76831449 0.45517969
0.39501115 0.47497783 0.40327901
0.34661207 0.45938250 0.57284415
0.46135360 0.55764901 0.34997276
0.58936086 0.37037797 0.45096199
0.60015280 0.38593056 0.64390055
0.60466273 0.25828937 0.32482744
0.20471953 0.49811603 0.38618335
0.22427822 0.57751750 0.35164081
0.25735036 0.54288595 0.15722543
0.26309128 0.37318715 0.34513194
0.29999669 0.37717942 0.25272808
0.24152054 0.37950797 0.23472768
0.11149016 0.46178079 0.17907917
0.12245919 0.43789404 0.29135624
0.16030477 0.41536000 0.20556349
0.17545409 0.58421420 0.10962586
0.10575791 0.58326321 0.30047464
0.37775031 0.55890991 0.27237259
0.36069282 0.59777120 0.42359333
0.47484772 0.42576275 0.41265302
0.45169170 0.45119229 0.26108007
0.34432684 0.37199354 0.44691374
0.41558837 0.38752828 0.52577295
0.31514132 0.47613742 0.56114940
0.36261504 0.49024319 0.61621094
0.49249326 0.56612292 0.31912929
0.46319408 0.57883728 0.41189594
0.64052287 0.64078809 0.55717279
0.68099030 0.62245805 0.47293003
0.61366557 0.62520165 0.30590837
0.55312378 0.57614477 0.57182719
0.53848364 0.53885035 0.46884077
0.53574230 0.62883533 0.48006725
0.59318801 0.82670541 0.45493792
0.59607815 0.78186606 0.55728151
0.56176990 0.75234878 0.46941578
0.64532051 0.75237745 0.29089407
0.68947327 0.80280797 0.50038647
0.64621533 0.41767424 0.33623271
0.67419975 0.40231559 0.48820550
0.52814834 0.28943084 0.39588057
0.56170975 0.36430783 0.28349468
0.52748941 0.41650822 0.56582967
0.54751165 0.29746145 0.56978324
0.60626982 0.43446299 0.65999889
0.62707595 0.35682840 0.65825660
0.62929843 0.26962933 0.28082401
0.61416871 0.22047538 0.36586715
position of ions in cartesian coordinates (Angst):
6.48846630 10.53368380 4.91485110
8.04992970 7.92733320 4.19228295
4.14105330 9.10741880 3.43560930
19.40456970 12.80676520 7.27002120
16.62486450 11.66817260 7.48759410
17.81952990 15.52418340 7.26456810
8.10215460 9.79101580 4.28930820
5.08836480 10.70046720 3.70228935
10.84005450 10.78490820 5.42928150
13.42441500 9.45111120 5.32982625
11.26957740 8.42716900 7.31304315
18.23723190 11.53294340 6.60969105
19.26052290 14.52653820 6.59004945
19.05083940 8.44675840 6.50461080
17.09934660 6.42605340 5.44811805
16.94037510 7.34501760 8.37774615
8.47807200 10.43295900 2.81297835
9.29419500 10.21611120 5.35431600
5.82407730 11.23199720 2.29482150
4.02512220 11.91299400 4.11815175
18.00866040 11.69118940 4.96824795
18.77137890 10.01068820 6.91264350
19.14023430 14.29448220 4.93443915
20.67641610 15.36628980 6.82769535
11.85033450 9.49955660 6.04918515
10.39836210 9.18765000 8.59266225
13.84060800 11.15298020 5.24959140
17.68082580 7.40755940 6.76442985
18.00458400 7.71861120 9.65850825
18.13988190 5.16578740 4.87241160
6.14158590 9.96232060 5.79275025
6.72834660 11.55035000 5.27461215
7.72051080 10.85771900 2.35838145
7.89273840 7.46374300 5.17697910
8.99990070 7.54358840 3.79092120
7.24561620 7.59015940 3.52091520
3.34470480 9.23561580 2.68618755
3.67377570 8.75788080 4.37034360
4.80914310 8.30720000 3.08345235
5.26362270 11.68428400 1.64438790
3.17273730 11.66526420 4.50711960
11.33250930 11.17819820 4.08558885
10.82078460 11.95542400 6.35389995
14.24543160 8.51525500 6.18979530
13.55075100 9.02384580 3.91620105
10.32980520 7.43987080 6.70370610
12.46765110 7.75056560 7.88659425
9.45423960 9.52274840 8.41724100
10.87845120 9.80486380 9.24316410
14.77479780 11.32245840 4.78693935
13.89582240 11.57674560 6.17843910
19.21568610 12.81576180 8.35759185
20.42970900 12.44916100 7.09395045
18.40996710 12.50403300 4.58862555
16.59371340 11.52289540 8.57740785
16.15450920 10.77700700 7.03261155
16.07226900 12.57670660 7.20100875
17.79564030 16.53410820 6.82406880
17.88234450 15.63732120 8.35922265
16.85309700 15.04697560 7.04123670
19.35961530 15.04754900 4.36341105
20.68419810 16.05615940 7.50579705
19.38645990 8.35348480 5.04349065
20.22599250 8.04631180 7.32308250
15.84445020 5.78861680 5.93820855
16.85129250 7.28615660 4.25242020
15.82468230 8.33016440 8.48744505
16.42534950 5.94922900 8.54674860
18.18809460 8.68925980 9.89998335
18.81227850 7.13656800 9.87384900
18.87895290 5.39258660 4.21236015
18.42506130 4.40950760 5.48800725
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2388
Maximum index for augmentation-charges 1425 (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) : 0.1448620E+04 (-0.4422787E+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 = 14829.41017835
-Hartree energ DENC = -20346.51017917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11149658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02590224
eigenvalues EBANDS = -1104.26704608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.62030411 eV
energy without entropy = 1448.59440187 energy(sigma->0) = 1448.61167003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218045E+04 (-0.1141514E+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 = 14829.41017835
-Hartree energ DENC = -20346.51017917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11149658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05999017
eigenvalues EBANDS = -2322.34579138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.57564674 eV
energy without entropy = 230.51565657 energy(sigma->0) = 230.55565002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5919450E+03 (-0.5886987E+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 = 14829.41017835
-Hartree energ DENC = -20346.51017917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11149658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02320152
eigenvalues EBANDS = -2914.25402597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.36937650 eV
energy without entropy = -361.39257802 energy(sigma->0) = -361.37711034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7150382E+02 (-0.7125400E+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 = 14829.41017835
-Hartree energ DENC = -20346.51017917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11149658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03730776
eigenvalues EBANDS = -2985.77195475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.87319904 eV
energy without entropy = -432.91050680 energy(sigma->0) = -432.88563496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1654805E+01 (-0.1651879E+01)
number of electron 183.9999944 magnetization
augmentation part 8.2671430 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42592E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -20346.51017917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11149658
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03796593
eigenvalues EBANDS = -2987.42741808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52800420 eV
energy without entropy = -434.56597013 energy(sigma->0) = -434.54065951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579851E+02 (-0.1473878E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3743617 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -20774.54827484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34207013
PAW double counting = 10139.67104751 -9994.17241545
entropy T*S EENTRO = 0.03199639
eigenvalues EBANDS = -2533.70580556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72949788 eV
energy without entropy = -388.76149427 energy(sigma->0) = -388.74016334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462392E+01 (-0.1306230E+01)
number of electron 183.9999957 magnetization
augmentation part 6.0856247 magnetization
Broyden mixing:
rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915 1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -20917.41462720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52095827
PAW double counting = 15054.33337964 -14909.55468383
entropy T*S EENTRO = 0.02001525
eigenvalues EBANDS = -2394.82403199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26710591 eV
energy without entropy = -385.28712116 energy(sigma->0) = -385.27377766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454604E+01 (-0.1933760E+00)
number of electron 183.9999956 magnetization
augmentation part 6.1801361 magnetization
Broyden mixing:
rms(total) = 0.42484E+00 rms(broyden)= 0.42479E+00
rms(prec ) = 0.44374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.2877 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -20991.21696063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50260801
PAW double counting = 17299.12569809 -17154.55739793
entropy T*S EENTRO = 0.02702764
eigenvalues EBANDS = -2323.34536101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81250188 eV
energy without entropy = -383.83952952 energy(sigma->0) = -383.82151109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5583245E+00 (-0.7818633E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1538635 magnetization
Broyden mixing:
rms(total) = 0.10557E+00 rms(broyden)= 0.10541E+00
rms(prec ) = 0.12616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
2.3228 1.0593 1.0593 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21075.32742735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66100083
PAW double counting = 18997.52680995 -18853.25971798
entropy T*S EENTRO = 0.03401712
eigenvalues EBANDS = -2242.54074384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25417734 eV
energy without entropy = -383.28819446 energy(sigma->0) = -383.26551638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5660143E-01 (-0.2096524E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1414171 magnetization
Broyden mixing:
rms(total) = 0.88645E-01 rms(broyden)= 0.88479E-01
rms(prec ) = 0.10691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.2496 1.4044 1.0460 1.0460 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21093.45312758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15691771
PAW double counting = 19068.04828607 -18923.75638843
entropy T*S EENTRO = 0.04046269
eigenvalues EBANDS = -2224.88561033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19757592 eV
energy without entropy = -383.23803861 energy(sigma->0) = -383.21106348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2597023E-01 (-0.2157072E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1405352 magnetization
Broyden mixing:
rms(total) = 0.78460E-01 rms(broyden)= 0.78240E-01
rms(prec ) = 0.94463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.0379 2.0379 1.1386 1.1386 0.8947 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21108.09917215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37972624
PAW double counting = 19047.65126291 -18903.29951508
entropy T*S EENTRO = 0.04763553
eigenvalues EBANDS = -2210.50342707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17160568 eV
energy without entropy = -383.21924121 energy(sigma->0) = -383.18748419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3063769E-01 (-0.1187476E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1420387 magnetization
Broyden mixing:
rms(total) = 0.54295E-01 rms(broyden)= 0.54090E-01
rms(prec ) = 0.66080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.2380 2.2380 1.1284 1.1284 0.8550 0.6206 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21126.76397543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69006079
PAW double counting = 19047.97484356 -18903.56382386
entropy T*S EENTRO = 0.04726175
eigenvalues EBANDS = -2192.17721875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14096799 eV
energy without entropy = -383.18822975 energy(sigma->0) = -383.15672191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8914042E-02 (-0.2050903E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1382352 magnetization
Broyden mixing:
rms(total) = 0.33377E-01 rms(broyden)= 0.33318E-01
rms(prec ) = 0.45217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.5770 2.5770 1.1128 1.1128 0.9289 0.7639 0.4337 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21136.80762700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85731053
PAW double counting = 19046.46118380 -18902.03234160
entropy T*S EENTRO = 0.04851654
eigenvalues EBANDS = -2182.31098018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13205395 eV
energy without entropy = -383.18057050 energy(sigma->0) = -383.14822613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4882233E-02 (-0.1281410E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1377440 magnetization
Broyden mixing:
rms(total) = 0.28198E-01 rms(broyden)= 0.28140E-01
rms(prec ) = 0.36395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.7501 2.7501 1.0828 1.0828 1.0582 1.0582 0.8615 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21151.51036001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07490179
PAW double counting = 19033.07825928 -18888.62359578
entropy T*S EENTRO = 0.05051269
eigenvalues EBANDS = -2167.84877363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12717172 eV
energy without entropy = -383.17768441 energy(sigma->0) = -383.14400928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4665696E-02 (-0.8671509E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1337783 magnetization
Broyden mixing:
rms(total) = 0.16345E-01 rms(broyden)= 0.16289E-01
rms(prec ) = 0.22955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
3.2562 2.5294 1.2953 1.2953 0.9515 0.9515 1.0823 0.8364 0.3699 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21161.98660977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18616511
PAW double counting = 19012.13321143 -18867.66984855
entropy T*S EENTRO = 0.05203424
eigenvalues EBANDS = -2157.49867383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13183741 eV
energy without entropy = -383.18387165 energy(sigma->0) = -383.14918216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8835945E-02 (-0.4227357E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1334129 magnetization
Broyden mixing:
rms(total) = 0.14551E-01 rms(broyden)= 0.14534E-01
rms(prec ) = 0.18551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
3.3435 2.5445 1.4073 1.4073 0.8923 0.8923 0.9841 0.9841 0.5829 0.3705
0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21170.57752299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25905652
PAW double counting = 19000.12812708 -18855.65955499
entropy T*S EENTRO = 0.05084945
eigenvalues EBANDS = -2148.99351238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14067336 eV
energy without entropy = -383.19152281 energy(sigma->0) = -383.15762318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4648412E-02 (-0.1736424E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1341505 magnetization
Broyden mixing:
rms(total) = 0.97002E-02 rms(broyden)= 0.96905E-02
rms(prec ) = 0.13456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
3.8342 2.5249 1.9683 0.9528 0.9528 1.1285 1.1285 1.0523 0.6548 0.6548
0.3712 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21173.58476406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27535800
PAW double counting = 18996.12265515 -18851.65266091
entropy T*S EENTRO = 0.05152833
eigenvalues EBANDS = -2146.00932223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14532177 eV
energy without entropy = -383.19685010 energy(sigma->0) = -383.16249788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8696260E-02 (-0.1429174E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1334870 magnetization
Broyden mixing:
rms(total) = 0.73035E-02 rms(broyden)= 0.73017E-02
rms(prec ) = 0.96686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
4.4895 2.5091 1.9930 1.4403 1.1706 1.1706 0.9690 0.9690 0.9455 0.6395
0.6395 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21179.58668467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31271069
PAW double counting = 18992.30497724 -18847.83299350
entropy T*S EENTRO = 0.05122058
eigenvalues EBANDS = -2140.05513232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15401803 eV
energy without entropy = -383.20523861 energy(sigma->0) = -383.17109156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7349359E-02 (-0.8507906E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1334233 magnetization
Broyden mixing:
rms(total) = 0.46256E-02 rms(broyden)= 0.46184E-02
rms(prec ) = 0.62536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
5.4933 2.4985 2.4133 1.3929 1.3069 1.3069 0.9846 0.9846 0.9815 0.9815
0.6445 0.6445 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21183.19590401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32732677
PAW double counting = 18992.17188257 -18847.69753547
entropy T*S EENTRO = 0.05140945
eigenvalues EBANDS = -2136.47043064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16136739 eV
energy without entropy = -383.21277684 energy(sigma->0) = -383.17850387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8303066E-02 (-0.7635287E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1338970 magnetization
Broyden mixing:
rms(total) = 0.48376E-02 rms(broyden)= 0.48240E-02
rms(prec ) = 0.57008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
6.2121 2.7293 2.3808 1.5506 1.5506 0.9689 0.9689 1.0820 1.0820 1.0471
0.7370 0.7370 0.3713 0.3713 0.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21185.99663145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32688994
PAW double counting = 18992.15254011 -18847.67588715
entropy T*S EENTRO = 0.05136546
eigenvalues EBANDS = -2133.67983131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16967046 eV
energy without entropy = -383.22103592 energy(sigma->0) = -383.18679228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3828849E-02 (-0.2680109E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1337286 magnetization
Broyden mixing:
rms(total) = 0.25447E-02 rms(broyden)= 0.25401E-02
rms(prec ) = 0.31383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
6.4976 3.0702 2.4193 1.9155 1.2293 1.2293 1.0556 1.0556 1.0143 1.0143
0.8500 0.8500 0.7444 0.3713 0.3713 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21186.91457496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32503393
PAW double counting = 18993.07614406 -18848.59932090
entropy T*S EENTRO = 0.05133365
eigenvalues EBANDS = -2132.76399905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17349931 eV
energy without entropy = -383.22483296 energy(sigma->0) = -383.19061052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3394371E-02 (-0.2024738E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1333892 magnetization
Broyden mixing:
rms(total) = 0.21986E-02 rms(broyden)= 0.21912E-02
rms(prec ) = 0.25917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
6.9909 3.2946 2.4163 1.8945 1.8945 1.1191 1.1191 1.1562 0.9087 0.9087
0.9288 0.9288 0.8086 0.3713 0.3713 0.6386 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.43113655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32356039
PAW double counting = 18996.98174568 -18852.50580711
entropy T*S EENTRO = 0.05160850
eigenvalues EBANDS = -2132.24874853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17689368 eV
energy without entropy = -383.22850218 energy(sigma->0) = -383.19409651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1821783E-02 (-0.8381663E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1333434 magnetization
Broyden mixing:
rms(total) = 0.15239E-02 rms(broyden)= 0.15218E-02
rms(prec ) = 0.17749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
7.4172 3.6958 2.3286 2.0680 2.0680 1.1629 1.1339 1.1339 0.9170 0.9170
0.9924 0.9924 0.3713 0.3713 0.8782 0.7238 0.7238 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.73260380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32054975
PAW double counting = 18997.24852618 -18852.77247891
entropy T*S EENTRO = 0.05146381
eigenvalues EBANDS = -2131.94605645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17871546 eV
energy without entropy = -383.23017927 energy(sigma->0) = -383.19587006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1448970E-02 (-0.7424229E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1334426 magnetization
Broyden mixing:
rms(total) = 0.62436E-03 rms(broyden)= 0.62291E-03
rms(prec ) = 0.81586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
7.7633 4.1730 2.4444 2.4444 1.6688 1.6688 1.1314 1.1314 1.0677 1.0677
0.9388 0.9388 0.9327 0.3713 0.3713 0.7479 0.7479 0.7025 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.84721745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31667488
PAW double counting = 18997.68275650 -18853.20640567
entropy T*S EENTRO = 0.05145495
eigenvalues EBANDS = -2131.82931159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18016443 eV
energy without entropy = -383.23161938 energy(sigma->0) = -383.19731608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6755423E-03 (-0.2559549E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1334118 magnetization
Broyden mixing:
rms(total) = 0.56006E-03 rms(broyden)= 0.55972E-03
rms(prec ) = 0.67187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
8.0548 4.4971 2.5824 2.5824 1.7040 1.7040 1.1272 1.1272 0.9179 0.9179
1.0170 1.0170 0.8739 0.8739 0.9027 0.8700 0.3713 0.3713 0.6473 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.91436280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31528072
PAW double counting = 18997.47210221 -18852.99577949
entropy T*S EENTRO = 0.05145133
eigenvalues EBANDS = -2131.76141590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18083997 eV
energy without entropy = -383.23229131 energy(sigma->0) = -383.19799042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3552066E-03 (-0.8853775E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1334150 magnetization
Broyden mixing:
rms(total) = 0.51450E-03 rms(broyden)= 0.51386E-03
rms(prec ) = 0.58839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
8.3172 5.1100 2.6219 2.6219 1.9354 1.9354 1.1094 1.1094 1.2120 1.2120
0.9312 0.9312 1.0591 1.0068 0.8899 0.8899 0.3713 0.3713 0.7023 0.7023
0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.94314032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31468621
PAW double counting = 18997.14157062 -18852.66522373
entropy T*S EENTRO = 0.05143469
eigenvalues EBANDS = -2131.73240660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18119518 eV
energy without entropy = -383.23262987 energy(sigma->0) = -383.19834008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2516152E-03 (-0.1376248E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1334031 magnetization
Broyden mixing:
rms(total) = 0.28272E-03 rms(broyden)= 0.28178E-03
rms(prec ) = 0.32965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
8.2960 5.2625 2.6482 2.6482 2.2145 2.2145 1.0660 1.0660 1.1284 1.1284
0.9358 0.9358 1.0488 1.0488 0.8986 0.8986 0.3713 0.3713 0.8214 0.7009
0.7009 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.97308018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31477818
PAW double counting = 18997.25232737 -18852.77605663
entropy T*S EENTRO = 0.05145417
eigenvalues EBANDS = -2131.70275364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18144680 eV
energy without entropy = -383.23290096 energy(sigma->0) = -383.19859818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9218499E-04 (-0.2879078E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1333906 magnetization
Broyden mixing:
rms(total) = 0.28499E-03 rms(broyden)= 0.28490E-03
rms(prec ) = 0.31481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.4906 5.6209 3.0323 2.5717 2.0639 2.0639 1.4570 1.1242 1.1242 1.0936
1.0936 0.9231 0.9231 1.0873 1.0873 0.3713 0.3713 0.9161 0.8766 0.8766
0.7082 0.7082 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.98971589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31504375
PAW double counting = 18997.08038352 -18852.60415572
entropy T*S EENTRO = 0.05145675
eigenvalues EBANDS = -2131.68643534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18153898 eV
energy without entropy = -383.23299573 energy(sigma->0) = -383.19869123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4841500E-04 (-0.2019125E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1333815 magnetization
Broyden mixing:
rms(total) = 0.14509E-03 rms(broyden)= 0.14484E-03
rms(prec ) = 0.16806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7281
8.5474 6.0432 3.3549 2.4010 2.4010 2.1732 1.5806 1.1054 1.1054 0.3713
0.3713 0.9101 0.9101 1.0589 1.0589 1.0925 1.0925 1.0630 0.9125 0.9125
0.9770 0.7023 0.7023 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21187.99588764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31496101
PAW double counting = 18996.98365140 -18852.50742868
entropy T*S EENTRO = 0.05144264
eigenvalues EBANDS = -2131.68021007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18158740 eV
energy without entropy = -383.23303003 energy(sigma->0) = -383.19873494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3599976E-04 (-0.1395540E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1333937 magnetization
Broyden mixing:
rms(total) = 0.10581E-03 rms(broyden)= 0.10566E-03
rms(prec ) = 0.11867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
8.7272 6.2990 3.8122 2.5231 2.5231 1.8216 1.8216 1.0870 1.0870 1.1030
1.1030 1.1693 1.1693 0.9255 0.9255 1.1534 0.3713 0.3713 0.9145 0.9145
0.9037 0.6271 0.8155 0.7047 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21188.00087954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31488885
PAW double counting = 18997.00700924 -18852.53076594
entropy T*S EENTRO = 0.05144454
eigenvalues EBANDS = -2131.67520450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18162339 eV
energy without entropy = -383.23306793 energy(sigma->0) = -383.19877157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1410233E-04 (-0.5687537E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1333970 magnetization
Broyden mixing:
rms(total) = 0.99921E-04 rms(broyden)= 0.99828E-04
rms(prec ) = 0.10989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
8.7892 6.5157 4.1671 2.5192 2.1310 1.9324 1.9324 1.8835 1.2067 1.2067
1.1417 1.1417 1.1646 1.1646 0.9227 0.9227 0.3713 0.3713 0.9765 0.8832
0.8832 0.8377 0.8377 0.7019 0.7019 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21188.00522593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31484469
PAW double counting = 18996.96547463 -18852.48921308
entropy T*S EENTRO = 0.05143925
eigenvalues EBANDS = -2131.67084100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18163750 eV
energy without entropy = -383.23307675 energy(sigma->0) = -383.19878391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1272385E-04 (-0.6995940E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1334049 magnetization
Broyden mixing:
rms(total) = 0.96798E-04 rms(broyden)= 0.96740E-04
rms(prec ) = 0.10275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
8.8460 6.7499 4.4961 2.6672 2.2756 2.2756 2.2619 1.1549 1.1549 1.3064
1.0995 1.0995 1.1675 1.1675 0.9364 0.9364 0.3713 0.3713 0.9040 0.9040
0.9786 0.9786 0.8441 0.8441 0.6270 0.7033 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21188.00883815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31481870
PAW double counting = 18996.98775581 -18852.51146931
entropy T*S EENTRO = 0.05144094
eigenvalues EBANDS = -2131.66724216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18165022 eV
energy without entropy = -383.23309116 energy(sigma->0) = -383.19879720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5189353E-05 (-0.2667029E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1334049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.41017835
-Hartree energ DENC = -21188.01140266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31485633
PAW double counting = 18996.99196272 -18852.51569759
entropy T*S EENTRO = 0.05144266
eigenvalues EBANDS = -2131.66470082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18165541 eV
energy without entropy = -383.23309807 energy(sigma->0) = -383.19880296
--------------------------------------------------------------------------------------------------------
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 -57.5356 2 -57.3834 3 -57.9464 4 -57.6346 5 -57.5233
6 -58.0578 7 -93.0051 8 -93.4788 9 -92.9508 10 -92.7319
11 -92.7854 12 -93.1311 13 -93.6044 14 -93.1733 15 -92.8183
16 -92.8411 17 -79.3168 18 -79.6135 19 -80.4065 20 -80.2134
21 -79.5744 22 -79.8713 23 -80.5135 24 -80.2928 25 -71.9505
26 -72.2817 27 -72.0862 28 -71.9912 29 -72.2249 30 -72.3603
31 -41.6663 32 -41.5677 33 -43.3682 34 -41.1854 35 -41.1424
36 -41.2441 37 -41.7450 38 -41.7800 39 -41.7119 40 -44.7265
41 -44.6619 42 -39.6252 43 -39.7196 44 -39.6532 45 -39.8118
46 -39.6817 47 -39.8248 48 -42.9648 49 -42.9846 50 -42.3638
51 -42.7289 52 -41.8293 53 -41.7408 54 -43.5766 55 -41.4357
56 -41.3638 57 -41.4606 58 -41.8345 59 -41.8597 60 -41.7963
61 -44.8342 62 -44.7599 63 -39.8855 64 -39.8926 65 -39.8396
66 -39.7823 67 -39.7965 68 -39.8008 69 -42.9846 70 -42.9744
71 -43.0658 72 -43.0902
E-fermi : -5.2350 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0784 2.00000
2 -24.9820 2.00000
3 -24.5325 2.00000
4 -24.4234 2.00000
5 -24.2125 2.00000
6 -23.9931 2.00000
7 -23.6959 2.00000
8 -23.4633 2.00000
9 -20.5597 2.00000
10 -20.5190 2.00000
11 -20.3958 2.00000
12 -20.2731 2.00000
13 -19.5877 2.00000
14 -19.4596 2.00000
15 -17.3589 2.00000
16 -17.2008 2.00000
17 -16.8861 2.00000
18 -16.6698 2.00000
19 -16.4339 2.00000
20 -16.2424 2.00000
21 -13.7508 2.00000
22 -13.5596 2.00000
23 -13.4182 2.00000
24 -13.1702 2.00000
25 -12.7965 2.00000
26 -12.7812 2.00000
27 -12.5699 2.00000
28 -12.4839 2.00000
29 -12.2838 2.00000
30 -12.0358 2.00000
31 -11.7471 2.00000
32 -11.5171 2.00000
33 -11.4774 2.00000
34 -11.3933 2.00000
35 -11.3694 2.00000
36 -10.9039 2.00000
37 -10.5889 2.00000
38 -10.4969 2.00000
39 -10.3212 2.00000
40 -10.1507 2.00000
41 -10.0494 2.00000
42 -9.9014 2.00000
43 -9.8792 2.00000
44 -9.7601 2.00000
45 -9.7212 2.00000
46 -9.6476 2.00000
47 -9.5438 2.00000
48 -9.5327 2.00000
49 -9.4662 2.00000
50 -9.3737 2.00000
51 -9.2754 2.00000
52 -9.2071 2.00000
53 -9.0998 2.00000
54 -9.0597 2.00000
55 -9.0283 2.00000
56 -8.8766 2.00000
57 -8.8596 2.00000
58 -8.6855 2.00000
59 -8.6288 2.00000
60 -8.6066 2.00000
61 -8.5010 2.00000
62 -8.3813 2.00000
63 -8.2014 2.00000
64 -8.1564 2.00000
65 -8.1373 2.00000
66 -8.0300 2.00000
67 -7.8985 2.00000
68 -7.8729 2.00000
69 -7.8421 2.00000
70 -7.7564 2.00000
71 -7.5256 2.00000
72 -7.4762 2.00000
73 -7.4470 2.00000
74 -7.3324 2.00000
75 -7.2198 2.00000
76 -7.1232 2.00000
77 -7.0775 2.00000
78 -6.9810 2.00000
79 -6.8987 2.00000
80 -6.8180 2.00000
81 -6.7965 2.00000
82 -6.6730 2.00000
83 -6.6622 2.00000
84 -6.4901 2.00000
85 -6.1336 2.00000
86 -6.0479 2.00000
87 -5.8835 2.00005
88 -5.8019 2.00046
89 -5.4647 2.06892
90 -5.4490 2.06186
91 -5.3930 1.97490
92 -5.3680 1.89381
93 -0.8345 -0.00000
94 -0.7446 -0.00000
95 -0.4073 -0.00000
96 -0.3083 -0.00000
97 -0.2070 -0.00000
98 -0.1067 -0.00000
99 -0.0307 -0.00000
100 -0.0148 -0.00000
101 0.1621 0.00000
102 0.2384 0.00000
103 0.2430 0.00000
104 0.3385 0.00000
105 0.3894 0.00000
106 0.4051 0.00000
107 0.5116 0.00000
108 0.5364 0.00000
109 0.5473 0.00000
110 0.6136 0.00000
111 0.6346 0.00000
112 0.6705 0.00000
113 0.6985 0.00000
114 0.7112 0.00000
115 0.7677 0.00000
116 0.7938 0.00000
117 0.8060 0.00000
118 0.8275 0.00000
119 0.8461 0.00000
120 0.8768 0.00000
121 0.9077 0.00000
122 0.9219 0.00000
123 0.9678 0.00000
124 1.0488 0.00000
125 1.0736 0.00000
126 1.0840 0.00000
127 1.1123 0.00000
128 1.1299 0.00000
129 1.1522 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.099 0.200 -0.036 0.015 0.031 -0.006
-3.077 1.332 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.036 -0.005 0.002 1.604 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4831.37551 4330.64972 5667.37213 648.48110 -473.47354 1248.25881
Hartree 6808.65991 6452.81674 7926.53940 571.64182 -407.37525 1217.07417
E(xc) -723.85187 -724.21031 -724.08157 0.17549 -0.32628 -0.13546
Local -13628.14647-12773.24797-15565.54913 -1217.27380 861.21169 -2468.73222
n-local -64.88634 -61.35958 -62.85573 -0.82526 0.84057 -1.90621
augment 10.79303 10.11847 9.96408 -0.27044 1.34670 -0.01535
Kinetic 2746.03114 2741.68573 2723.90511 -0.45509 18.41148 7.28429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2623440 -10.7844426 -11.9429582 1.4738336 0.6353742 1.8280195
in kB -1.2928403 -1.9198433 -2.1260819 0.2623714 0.1131091 0.3254235
external PRESSURE = -1.7795885 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.312E+02 -.107E+03 -.101E+03 0.298E+02 0.103E+03 -.115E+01 0.133E+01 0.328E+01 -.444E-05 -.183E-04 0.696E-04
0.605E+02 0.184E+03 0.271E+02 -.601E+02 -.181E+03 -.268E+02 -.374E+00 -.307E+01 -.305E+00 0.260E-04 -.629E-04 0.253E-04
0.156E+03 0.112E+03 0.256E+02 -.155E+03 -.110E+03 -.253E+02 -.170E+01 -.257E+01 -.238E+00 -.127E-04 0.883E-05 0.650E-05
-.144E+03 -.323E+02 -.101E+03 0.142E+03 0.327E+02 0.987E+02 0.232E+01 -.408E+00 0.263E+01 0.186E-04 0.301E-04 0.567E-06
0.696E+02 -.692E+02 -.114E+03 -.665E+02 0.698E+02 0.114E+03 -.346E+01 -.102E+01 0.111E+00 0.389E-05 0.405E-04 0.521E-04
0.522E+02 -.151E+03 -.615E+02 -.501E+02 0.150E+03 0.603E+02 -.209E+01 0.167E+01 0.122E+01 0.682E-06 -.452E-04 0.599E-04
0.876E+02 0.557E+02 -.987E+00 -.897E+02 -.574E+02 -.472E+00 0.222E+01 0.176E+01 0.150E+01 0.127E-03 -.893E-05 0.195E-03
0.119E+03 0.239E+02 -.200E+02 -.119E+03 -.267E+02 0.218E+02 0.110E+00 0.278E+01 -.175E+01 -.106E-03 -.562E-05 0.898E-04
-.133E+02 -.160E+03 0.220E+02 0.147E+02 0.162E+03 -.238E+02 -.146E+01 -.216E+01 0.166E+01 -.249E-03 -.637E-04 0.704E-04
-.539E+02 0.104E+03 0.785E+02 0.551E+02 -.104E+03 -.788E+02 -.859E+00 -.480E-01 0.673E+00 -.552E-04 -.141E-03 0.373E-05
0.197E+02 0.164E+03 -.820E+02 -.199E+02 -.166E+03 0.830E+02 0.212E+00 0.211E+01 -.113E+01 -.997E-04 -.125E-04 0.981E-04
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-.405E+02 -.926E+02 -.531E+02 0.391E+02 0.922E+02 0.558E+02 0.145E+01 0.475E+00 -.265E+01 0.339E-04 -.879E-05 -.338E-04
-.211E+03 0.106E+03 0.512E+02 0.213E+03 -.108E+03 -.528E+02 -.226E+01 0.199E+01 0.136E+01 0.195E-03 -.270E-03 -.570E-04
0.481E+02 0.105E+03 0.907E+02 -.501E+02 -.105E+03 -.922E+02 0.183E+01 0.482E-01 0.120E+01 -.609E-04 -.132E-04 -.173E-04
0.698E+02 0.115E+03 -.999E+02 -.712E+02 -.115E+03 0.102E+03 0.124E+01 -.569E-01 -.283E+01 0.119E-03 -.111E-04 0.248E-03
-.792E+02 -.598E+02 0.265E+03 0.115E+03 0.559E+02 -.276E+03 -.357E+02 0.393E+01 0.108E+02 -.411E-05 -.566E-04 0.673E-05
0.856E+02 -.593E+02 -.106E+03 -.926E+02 0.569E+02 0.123E+03 0.684E+01 0.244E+01 -.175E+02 -.128E-04 -.708E-04 0.126E-03
0.685E+02 -.115E+03 0.243E+03 -.344E+02 0.107E+03 -.241E+03 -.341E+02 0.801E+01 -.192E+01 -.442E-04 -.577E-04 -.258E-04
0.239E+03 -.228E+03 -.534E+02 -.223E+03 0.261E+03 0.452E+02 -.158E+02 -.331E+02 0.822E+01 0.125E-04 -.166E-04 0.775E-04
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-.311E+03 -.178E+03 -.257E+02 0.338E+03 0.164E+03 0.207E+01 -.264E+02 0.135E+02 0.236E+02 -.528E-04 -.130E-03 0.370E-05
0.276E+01 0.593E+02 -.175E+02 -.323E+01 -.606E+02 0.190E+02 0.309E+00 0.115E+01 -.152E+01 -.157E-03 -.684E-04 0.126E-03
0.100E+03 0.422E+02 -.206E+03 -.991E+02 -.576E+02 0.210E+03 -.959E+00 0.155E+02 -.359E+01 -.278E-04 -.904E-05 0.129E-04
0.110E+02 -.141E+03 0.980E+02 -.282E+02 0.145E+03 -.111E+03 0.187E+02 -.441E+01 0.129E+02 0.150E-03 -.784E-04 0.137E-03
-.457E+02 0.131E+03 0.455E+00 0.445E+02 -.131E+03 0.363E+00 0.129E+01 0.653E+00 -.387E+00 0.793E-04 -.644E-04 0.160E-03
-.753E+02 0.816E+02 -.212E+03 0.629E+02 -.868E+02 0.218E+03 0.127E+02 0.520E+01 -.503E+01 -.646E-04 -.755E-04 0.912E-04
-.748E+02 0.185E+03 0.102E+03 0.605E+02 -.186E+03 -.108E+03 0.141E+02 0.126E+01 0.616E+01 0.359E-04 0.936E-04 0.909E-04
0.447E+02 0.278E+02 -.720E+02 -.463E+02 -.305E+02 0.763E+02 0.162E+01 0.269E+01 -.422E+01 -.891E-05 -.795E-05 0.332E-04
0.984E+01 -.740E+02 -.426E+02 -.869E+01 0.788E+02 0.444E+02 -.116E+01 -.485E+01 -.177E+01 0.825E-06 0.102E-04 0.249E-04
0.457E+02 -.481E+02 0.773E+02 -.517E+02 0.516E+02 -.812E+02 0.608E+01 -.353E+01 0.389E+01 -.340E-04 0.151E-04 -.297E-04
0.274E+02 0.635E+02 -.495E+02 -.282E+02 -.658E+02 0.543E+02 0.730E+00 0.232E+01 -.481E+01 0.980E-05 -.155E-04 0.159E-04
-.352E+02 0.604E+02 0.339E+02 0.399E+02 -.623E+02 -.358E+02 -.465E+01 0.191E+01 0.197E+01 0.146E-04 -.227E-04 0.414E-05
0.503E+02 0.584E+02 0.412E+02 -.541E+02 -.601E+02 -.445E+02 0.387E+01 0.169E+01 0.327E+01 0.447E-07 -.170E-04 -.581E-05
0.724E+02 0.142E+02 0.469E+02 -.763E+02 -.136E+02 -.506E+02 0.388E+01 -.573E+00 0.366E+01 0.106E-04 -.143E-06 0.880E-05
0.573E+02 0.404E+02 -.476E+02 -.596E+02 -.422E+02 0.521E+02 0.227E+01 0.176E+01 -.450E+01 0.377E-05 0.106E-04 -.219E-05
0.372E+01 0.679E+02 0.277E+02 -.483E+00 -.718E+02 -.294E+02 -.324E+01 0.395E+01 0.174E+01 -.876E-05 0.123E-04 0.348E-05
0.654E+02 -.595E+02 0.935E+02 -.700E+02 0.634E+02 -.991E+02 0.462E+01 -.393E+01 0.567E+01 -.457E-04 0.247E-04 -.548E-04
0.114E+03 0.450E+00 -.449E+02 -.121E+03 -.233E+01 0.483E+02 0.736E+01 0.187E+01 -.335E+01 0.428E-04 0.885E-05 -.189E-05
-.848E+01 -.347E+02 0.501E+02 0.948E+01 0.356E+02 -.530E+02 -.110E+01 -.889E+00 0.289E+01 -.209E-04 -.459E-06 -.619E-05
0.100E+02 -.630E+02 -.286E+02 -.101E+02 0.655E+02 0.305E+02 0.389E-01 -.243E+01 -.190E+01 -.168E-04 -.327E-05 0.229E-04
-.114E+02 0.370E+02 -.984E+01 0.129E+02 -.386E+02 0.114E+02 -.158E+01 0.182E+01 -.168E+01 -.314E-06 -.304E-04 0.165E-04
-.613E+01 0.261E+02 0.566E+02 0.627E+01 -.272E+02 -.598E+02 -.299E+00 0.866E+00 0.301E+01 -.848E-05 -.253E-04 -.176E-04
0.273E+02 0.603E+02 -.223E+01 -.292E+02 -.624E+02 0.104E+01 0.192E+01 0.204E+01 0.127E+01 0.343E-06 -.391E-05 0.674E-05
-.156E+02 0.437E+02 -.326E+02 0.181E+02 -.451E+02 0.338E+02 -.250E+01 0.144E+01 -.120E+01 -.235E-04 -.192E-05 -.158E-05
0.868E+02 -.195E+02 -.260E+02 -.935E+02 0.218E+02 0.248E+02 0.673E+01 -.229E+01 0.120E+01 0.397E-04 -.127E-04 0.107E-04
-.180E+02 -.439E+02 -.788E+02 0.215E+02 0.482E+02 0.835E+02 -.339E+01 -.428E+01 -.468E+01 -.294E-04 -.231E-04 -.305E-04
-.492E+02 -.290E+02 0.543E+02 0.537E+02 0.301E+02 -.568E+02 -.557E+01 -.109E+01 0.287E+01 0.691E-04 0.134E-04 -.313E-04
0.469E+01 -.573E+02 -.606E+02 -.438E+01 0.604E+02 0.670E+02 -.283E+00 -.302E+01 -.637E+01 0.105E-05 0.302E-04 0.807E-04
-.205E+02 -.110E+02 -.860E+02 0.198E+02 0.111E+02 0.912E+02 0.890E+00 -.761E-02 -.519E+01 -.483E-06 0.103E-04 0.185E-04
-.960E+02 0.155E+02 -.743E+01 0.101E+03 -.172E+02 0.667E+01 -.498E+01 0.178E+01 0.832E+00 0.924E-05 0.161E-05 -.521E-05
-.384E+02 -.605E+02 0.789E+02 0.415E+02 0.670E+02 -.821E+02 -.318E+01 -.654E+01 0.327E+01 0.932E-06 -.191E-04 -.615E-06
0.124E+02 -.802E+01 -.842E+02 -.125E+02 0.737E+01 0.894E+02 0.235E+00 0.748E+00 -.533E+01 -.498E-05 0.669E-05 0.414E-04
0.355E+02 0.303E+02 0.870E+00 -.383E+02 -.344E+02 -.282E+01 0.223E+01 0.431E+01 0.214E+01 -.321E-05 -.100E-04 0.687E-05
0.437E+02 -.631E+02 -.719E+01 -.465E+02 0.674E+02 0.587E+01 0.268E+01 -.441E+01 0.139E+01 -.551E-05 0.247E-04 0.122E-04
0.109E+02 -.823E+02 0.141E+02 -.110E+02 0.872E+02 -.163E+02 0.179E+00 -.492E+01 0.212E+01 -.826E-06 -.376E-04 0.212E-04
0.374E+01 -.362E+02 -.734E+02 -.350E+01 0.368E+02 0.787E+02 -.229E+00 -.570E+00 -.531E+01 -.244E-05 -.114E-04 0.739E-05
0.618E+02 -.158E+02 -.753E-01 -.665E+02 0.135E+02 -.102E+01 0.477E+01 0.229E+01 0.108E+01 0.192E-04 0.123E-05 0.173E-04
-.342E+02 -.894E+02 0.873E+02 0.361E+02 0.958E+02 -.924E+02 -.187E+01 -.632E+01 0.506E+01 -.632E-05 -.532E-04 0.111E-04
-.376E+02 -.902E+02 -.721E+02 0.379E+02 0.963E+02 0.779E+02 -.315E+00 -.600E+01 -.581E+01 -.823E-05 -.533E-04 -.181E-04
-.474E+02 0.151E+02 0.520E+02 0.481E+02 -.152E+02 -.548E+02 -.685E+00 0.130E+00 0.295E+01 0.293E-04 -.723E-05 -.935E-05
-.726E+02 0.262E+02 -.191E+02 0.751E+02 -.271E+02 0.209E+02 -.246E+01 0.818E+00 -.172E+01 0.194E-04 -.253E-04 0.588E-05
0.361E+02 0.456E+02 0.545E+00 -.387E+02 -.470E+02 0.438E+00 0.264E+01 0.133E+01 -.977E+00 -.173E-04 -.649E-05 0.522E-05
0.547E+01 0.215E+01 0.535E+02 -.600E+01 -.415E+00 -.559E+02 0.542E+00 -.178E+01 0.247E+01 -.136E-05 -.106E-07 0.388E-06
0.340E+02 -.176E+01 -.297E+02 -.364E+02 0.377E+01 0.299E+02 0.233E+01 -.201E+01 -.235E+00 0.219E-04 -.135E-04 0.233E-04
0.169E+02 0.584E+02 -.253E+02 -.180E+02 -.611E+02 0.257E+02 0.109E+01 0.284E+01 -.371E+00 0.208E-04 0.159E-04 0.521E-05
-.288E+02 -.573E+02 -.569E+02 0.301E+02 0.641E+02 0.587E+02 -.123E+01 -.686E+01 -.178E+01 -.222E-04 -.115E-03 -.211E-04
-.766E+02 0.576E+02 -.462E+02 0.822E+02 -.617E+02 0.478E+02 -.562E+01 0.412E+01 -.159E+01 -.895E-04 0.618E-04 -.330E-04
-.711E+02 0.116E+02 0.650E+02 0.763E+02 -.101E+02 -.698E+02 -.517E+01 -.158E+01 0.477E+01 0.388E-04 0.283E-04 -.834E-05
-.357E+02 0.839E+02 -.327E+02 0.377E+02 -.894E+02 0.370E+02 -.195E+01 0.543E+01 -.432E+01 0.142E-04 -.793E-05 0.391E-04
-----------------------------------------------------------------------------------------------
0.322E+02 -.517E+02 -.328E+02 0.213E-12 -.199E-12 -.121E-12 -.323E+02 0.517E+02 0.328E+02 0.910E-05 -.121E-02 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.48847 10.53368 4.91485 -0.017921 -0.012879 -0.007099
8.04993 7.92733 4.19228 -0.022427 -0.012367 -0.000229
4.14105 9.10742 3.43561 -0.004249 -0.001414 -0.009580
19.40457 12.80677 7.27002 0.169916 0.012347 0.045987
16.62486 11.66817 7.48759 -0.437117 -0.392912 -0.283513
17.81953 15.52418 7.26457 0.024302 -0.028872 -0.019994
8.10215 9.79102 4.28931 0.082031 0.021422 0.039094
5.08836 10.70047 3.70229 0.006571 -0.016495 0.028345
10.84005 10.78491 5.42928 -0.104567 -0.006328 -0.092108
13.42441 9.45111 5.32983 0.337957 0.373268 0.334292
11.26958 8.42717 7.31304 -0.034416 -0.057729 -0.180438
18.23723 11.53294 6.60969 -0.028153 0.067979 -0.194365
19.26052 14.52654 6.59005 0.030168 0.017379 0.006693
19.05084 8.44676 6.50461 0.032061 -0.051294 -0.230793
17.09935 6.42605 5.44812 -0.125930 -0.065558 -0.283798
16.94038 7.34502 8.37775 -0.094808 -0.201765 -0.350198
8.47807 10.43296 2.81298 -0.012552 0.006568 -0.020630
9.29420 10.21611 5.35432 -0.171111 -0.006810 0.007134
5.82408 11.23200 2.29482 -0.032578 0.005485 -0.029769
4.02512 11.91299 4.11815 -0.063504 0.056100 0.013394
18.00866 11.69119 4.96825 0.063150 0.044585 0.191389
18.77138 10.01069 6.91264 0.125950 -0.024653 0.075937
19.14023 14.29448 4.93444 0.006303 0.028426 0.024318
20.67642 15.36629 6.82770 0.061670 0.081306 -0.066601
11.85033 9.49956 6.04919 -0.168675 -0.109753 -0.027545
10.39836 9.18765 8.59266 0.033729 0.000221 -0.023590
13.84061 11.15298 5.24959 1.487356 -0.246779 -0.266969
17.68083 7.40756 6.76443 0.057325 0.220329 0.431465
18.00458 7.71861 9.65851 0.254732 0.058493 0.250205
18.13988 5.16579 4.87241 -0.072724 0.102794 0.042564
6.14159 9.96232 5.79275 -0.002906 0.004272 0.011568
6.72835 11.55035 5.27461 -0.008149 -0.007828 -0.004669
7.72051 10.85772 2.35838 0.006375 -0.016035 0.006993
7.89274 7.46374 5.17698 -0.006323 0.002920 0.025878
8.99990 7.54359 3.79092 0.006741 0.007972 -0.009378
7.24562 7.59016 3.52092 -0.002270 -0.017404 -0.010158
3.34470 9.23562 2.68619 0.004024 -0.010429 -0.001732
3.67378 8.75788 4.37034 0.004884 0.005086 -0.011754
4.80914 8.30720 3.08345 -0.006492 -0.005491 -0.007610
5.26362 11.68428 1.64439 0.006902 0.001191 -0.001414
3.17274 11.66526 4.50712 0.016591 -0.012855 -0.006462
11.33251 11.17820 4.08559 -0.100580 -0.006839 -0.051838
10.82078 11.95542 6.35390 0.012078 0.000594 0.017132
14.24543 8.51525 6.18980 -0.039627 0.164709 -0.169164
13.55075 9.02385 3.91620 -0.162089 -0.231783 -0.178807
10.32981 7.43987 6.70371 -0.000202 -0.015433 0.082460
12.46765 7.75057 7.88659 -0.021637 0.018167 0.014532
9.45424 9.52275 8.41724 -0.039535 0.002637 -0.001868
10.87845 9.80486 9.24316 0.017661 0.010940 0.026114
14.77480 11.32246 4.78694 -1.079527 -0.016094 0.377518
13.89582 11.57675 6.17844 0.030716 0.118699 0.030282
19.21569 12.81576 8.35759 0.198020 0.062108 0.006767
20.42971 12.44916 7.09395 0.176221 0.120122 0.076886
18.40997 12.50403 4.58863 -0.096149 -0.070444 0.095801
16.59371 11.52290 8.57741 0.207846 0.100527 -0.090518
16.15451 10.77701 7.03261 -0.594820 0.183395 0.184158
16.07227 12.57671 7.20101 -0.071454 -0.144135 0.073014
17.79564 16.53411 6.82407 0.017294 -0.029169 0.003337
17.88234 15.63732 8.35922 0.017836 -0.008187 -0.024704
16.85310 15.04698 7.04124 0.029009 -0.019253 -0.010794
19.35962 15.04755 4.36341 -0.000942 0.006252 -0.017948
20.68420 16.05616 7.50580 0.010169 0.076983 0.049117
19.38646 8.35348 5.04349 -0.000145 -0.029980 0.105794
20.22599 8.04631 7.32308 0.038499 -0.090014 0.029536
15.84445 5.78862 5.93821 0.001554 -0.015715 0.005823
16.85129 7.28616 4.25242 0.010264 -0.038660 0.037624
15.82468 8.33016 8.48745 0.015341 0.002060 -0.035307
16.42535 5.94923 8.54675 0.034899 0.086034 -0.011257
18.18809 8.68926 9.89998 -0.004757 -0.025135 0.006791
18.81228 7.13657 9.87385 -0.070589 0.044790 -0.028046
18.87895 5.39259 4.21236 0.034242 0.000101 -0.031657
18.42506 4.40951 5.48801 0.028535 -0.069767 0.034361
-----------------------------------------------------------------------------------
total drift: -0.010831 -0.011622 -0.007424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1816554104 eV
energy without entropy= -383.2330980706 energy(sigma->0) = -383.19880296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.673 1.507 0.013 2.193
5 0.673 1.514 0.017 2.204
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.672 0.960 0.319 1.952
9 0.679 0.963 0.268 1.911
10 0.683 0.984 0.233 1.900
11 0.679 0.981 0.235 1.894
12 0.668 0.977 0.346 1.992
13 0.672 0.960 0.319 1.951
14 0.673 0.965 0.275 1.913
15 0.679 0.983 0.238 1.900
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.943 0.010 4.197
22 1.233 2.983 0.004 4.221
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.202
25 0.974 2.200 0.006 3.180
26 0.964 2.233 0.014 3.212
27 0.981 2.182 0.015 3.178
28 0.975 2.192 0.006 3.173
29 0.960 2.247 0.014 3.221
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.152 0.003 0.000 0.156
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.78 3.05 91.94
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 699.451
User time (sec): 620.083
System time (sec): 79.368
Elapsed time (sec): 701.688
Maximum memory used (kb): 1301684.
Average memory used (kb): N/A
Minor page faults: 461279
Major page faults: 0
Voluntary context switches: 13212