iterations/neb0_image06_iter50_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 08:35:02
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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.269 0.396 0.280- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.583 0.503- 57 1.08 56 1.09 55 1.11 12 1.85
6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.447 0.472 0.352- 45 1.49 44 1.50 25 1.74 27 1.76
11 0.376 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.609 0.577 0.441- 21 1.64 22 1.65 5 1.85 4 1.87
13 0.642 0.727 0.438- 23 1.67 24 1.67 4 1.86 6 1.89
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.75
15 0.569 0.322 0.363- 66 1.49 65 1.50 28 1.73 30 1.73
16 0.565 0.367 0.559- 68 1.50 67 1.50 29 1.72 28 1.79
17 0.283 0.521 0.188- 33 0.98 7 1.66
18 0.310 0.511 0.358- 7 1.65 9 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.66
21 0.599 0.586 0.335- 54 0.98 12 1.64
22 0.627 0.501 0.460- 14 1.64 12 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.67
24 0.689 0.770 0.454- 62 0.97 13 1.67
25 0.395 0.474 0.402- 10 1.74 9 1.74 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.459 0.558 0.342- 50 1.00 51 1.05 10 1.76
28 0.589 0.370 0.450- 15 1.73 14 1.75 16 1.79
29 0.600 0.386 0.644- 70 0.99 69 0.99 16 1.72
30 0.604 0.259 0.324- 71 1.03 72 1.03 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.11
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.300 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.424- 9 1.50
44 0.475 0.429 0.410- 10 1.50
45 0.450 0.446 0.259- 10 1.49
46 0.344 0.371 0.449- 11 1.50
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.490 0.565 0.317- 27 1.00
51 0.456 0.582 0.405- 27 1.05
52 0.642 0.641 0.556- 4 1.10
53 0.684 0.625 0.474- 4 1.10
54 0.612 0.625 0.306- 21 0.98
55 0.557 0.580 0.577- 5 1.11
56 0.541 0.537 0.477- 5 1.09
57 0.537 0.626 0.483- 5 1.08
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.469- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.804 0.500- 24 0.97
63 0.646 0.417 0.335- 14 1.51
64 0.674 0.402 0.487- 14 1.48
65 0.528 0.289 0.395- 15 1.50
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.297 0.569- 16 1.50
69 0.606 0.434 0.659- 29 0.99
70 0.626 0.357 0.657- 29 0.99
71 0.629 0.270 0.280- 30 1.03
72 0.614 0.220 0.365- 30 1.03
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)
0.216612820 0.526577810 0.328107880
0.268803110 0.396037600 0.280483150
0.138554230 0.455309630 0.229650480
0.648795770 0.640755900 0.484231830
0.555505670 0.582521690 0.503188300
0.593609040 0.776077930 0.483238550
0.270447730 0.489411480 0.286557910
0.169995730 0.535014640 0.247520300
0.361403630 0.539146400 0.362333120
0.446832830 0.472277030 0.351646760
0.376027930 0.421121830 0.487611480
0.608647540 0.577126660 0.441483000
0.642138680 0.726618340 0.438258270
0.635029750 0.422474200 0.433258650
0.569459480 0.321837110 0.362599890
0.564527220 0.367139530 0.558678170
0.282958150 0.520847650 0.187533580
0.309515850 0.511448630 0.357989520
0.194537690 0.561826250 0.153912040
0.134532270 0.595464970 0.275669300
0.598944020 0.585514930 0.334644440
0.627009580 0.500803560 0.460268770
0.637998430 0.714976510 0.328130160
0.689193700 0.770145470 0.453728510
0.394558890 0.474045800 0.402344360
0.347004890 0.459112330 0.573674550
0.459123210 0.558044720 0.342079760
0.588820350 0.370424670 0.449545190
0.600374850 0.386247600 0.644219870
0.603880240 0.258770980 0.324063140
0.205226560 0.498098190 0.386916960
0.224827170 0.577382170 0.352061130
0.257835450 0.542735060 0.157725050
0.263533330 0.372943940 0.346155420
0.300484130 0.376969110 0.253658390
0.242015310 0.379368180 0.235589620
0.111990930 0.461734880 0.179806350
0.122929570 0.437977600 0.291934590
0.160627690 0.415065650 0.206236730
0.175809430 0.584279010 0.110382740
0.106133740 0.582589580 0.301609030
0.377606440 0.558771950 0.272799250
0.361262160 0.597582300 0.424489570
0.475206170 0.429091090 0.410156150
0.450382980 0.445982690 0.259202180
0.344336320 0.370916400 0.448629630
0.415915810 0.387517430 0.526646480
0.315535820 0.476110790 0.562166850
0.362852560 0.490327610 0.617125600
0.489618670 0.564846350 0.317157500
0.456051240 0.581521900 0.404587860
0.641592580 0.641440780 0.556381320
0.683623970 0.624931700 0.473538820
0.612280500 0.624513200 0.306122300
0.557133420 0.580007970 0.577063690
0.540586480 0.536632190 0.476997210
0.536667610 0.625956070 0.483336610
0.592756270 0.826754560 0.453982530
0.595745100 0.781948880 0.556261530
0.561272630 0.752410650 0.468526520
0.644868000 0.752428570 0.289541320
0.689060460 0.803747360 0.500095460
0.645743690 0.417391510 0.335368540
0.673997590 0.401710550 0.487425500
0.527579260 0.289325570 0.395259670
0.561263880 0.364438620 0.282752980
0.527050080 0.416378700 0.565648640
0.547055710 0.297468950 0.568899660
0.605642020 0.433774270 0.659196120
0.626290430 0.357463570 0.657391190
0.628810700 0.269619310 0.279607700
0.613632730 0.220026330 0.364722570
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)
0.21661282 0.52657781 0.32810788
0.26880311 0.39603760 0.28048315
0.13855423 0.45530963 0.22965048
0.64879577 0.64075590 0.48423183
0.55550567 0.58252169 0.50318830
0.59360904 0.77607793 0.48323855
0.27044773 0.48941148 0.28655791
0.16999573 0.53501464 0.24752030
0.36140363 0.53914640 0.36233312
0.44683283 0.47227703 0.35164676
0.37602793 0.42112183 0.48761148
0.60864754 0.57712666 0.44148300
0.64213868 0.72661834 0.43825827
0.63502975 0.42247420 0.43325865
0.56945948 0.32183711 0.36259989
0.56452722 0.36713953 0.55867817
0.28295815 0.52084765 0.18753358
0.30951585 0.51144863 0.35798952
0.19453769 0.56182625 0.15391204
0.13453227 0.59546497 0.27566930
0.59894402 0.58551493 0.33464444
0.62700958 0.50080356 0.46026877
0.63799843 0.71497651 0.32813016
0.68919370 0.77014547 0.45372851
0.39455889 0.47404580 0.40234436
0.34700489 0.45911233 0.57367455
0.45912321 0.55804472 0.34207976
0.58882035 0.37042467 0.44954519
0.60037485 0.38624760 0.64421987
0.60388024 0.25877098 0.32406314
0.20522656 0.49809819 0.38691696
0.22482717 0.57738217 0.35206113
0.25783545 0.54273506 0.15772505
0.26353333 0.37294394 0.34615542
0.30048413 0.37696911 0.25365839
0.24201531 0.37936818 0.23558962
0.11199093 0.46173488 0.17980635
0.12292957 0.43797760 0.29193459
0.16062769 0.41506565 0.20623673
0.17580943 0.58427901 0.11038274
0.10613374 0.58258958 0.30160903
0.37760644 0.55877195 0.27279925
0.36126216 0.59758230 0.42448957
0.47520617 0.42909109 0.41015615
0.45038298 0.44598269 0.25920218
0.34433632 0.37091640 0.44862963
0.41591581 0.38751743 0.52664648
0.31553582 0.47611079 0.56216685
0.36285256 0.49032761 0.61712560
0.48961867 0.56484635 0.31715750
0.45605124 0.58152190 0.40458786
0.64159258 0.64144078 0.55638132
0.68362397 0.62493170 0.47353882
0.61228050 0.62451320 0.30612230
0.55713342 0.58000797 0.57706369
0.54058648 0.53663219 0.47699721
0.53666761 0.62595607 0.48333661
0.59275627 0.82675456 0.45398253
0.59574510 0.78194888 0.55626153
0.56127263 0.75241065 0.46852652
0.64486800 0.75242857 0.28954132
0.68906046 0.80374736 0.50009546
0.64574369 0.41739151 0.33536854
0.67399759 0.40171055 0.48742550
0.52757926 0.28932557 0.39525967
0.56126388 0.36443862 0.28275298
0.52705008 0.41637870 0.56564864
0.54705571 0.29746895 0.56889966
0.60564202 0.43377427 0.65919612
0.62629043 0.35746357 0.65739119
0.62881070 0.26961931 0.27960770
0.61363273 0.22002633 0.36472257
position of ions in cartesian coordinates (Angst):
6.49838460 10.53155620 4.92161820
8.06409330 7.92075200 4.20724725
4.15662690 9.10619260 3.44475720
19.46387310 12.81511800 7.26347745
16.66517010 11.65043380 7.54782450
17.80827120 15.52155860 7.24857825
8.11343190 9.78822960 4.29836865
5.09987190 10.70029280 3.71280450
10.84210890 10.78292800 5.43499680
13.40498490 9.44554060 5.27470140
11.28083790 8.42243660 7.31417220
18.25942620 11.54253320 6.62224500
19.26416040 14.53236680 6.57387405
19.05089250 8.44948400 6.49887975
17.08378440 6.43674220 5.43899835
16.93581660 7.34279060 8.38017255
8.48874450 10.41695300 2.81300370
9.28547550 10.22897260 5.36984280
5.83613070 11.23652500 2.30868060
4.03596810 11.90929940 4.13503950
17.96832060 11.71029860 5.01966660
18.81028740 10.01607120 6.90403155
19.13995290 14.29953020 4.92195240
20.67581100 15.40290940 6.80592765
11.83676670 9.48091600 6.03516540
10.41014670 9.18224660 8.60511825
13.77369630 11.16089440 5.13119640
17.66461050 7.40849340 6.74317785
18.01124550 7.72495200 9.66329805
18.11640720 5.17541960 4.86094710
6.15679680 9.96196380 5.80375440
6.74481510 11.54764340 5.28091695
7.73506350 10.85470120 2.36587575
7.90599990 7.45887880 5.19233130
9.01452390 7.53938220 3.80487585
7.26045930 7.58736360 3.53384430
3.35972790 9.23469760 2.69709525
3.68788710 8.75955200 4.37901885
4.81883070 8.30131300 3.09355095
5.27428290 11.68558020 1.65574110
3.18401220 11.65179160 4.52413545
11.32819320 11.17543900 4.09198875
10.83786480 11.95164600 6.36734355
14.25618510 8.58182180 6.15234225
13.51148940 8.91965380 3.88803270
10.33008960 7.41832800 6.72944445
12.47747430 7.75034860 7.89969720
9.46607460 9.52221580 8.43250275
10.88557680 9.80655220 9.25688400
14.68856010 11.29692700 4.75736250
13.68153720 11.63043800 6.06881790
19.24777740 12.82881560 8.34571980
20.50871910 12.49863400 7.10308230
18.36841500 12.49026400 4.59183450
16.71400260 11.60015940 8.65595535
16.21759440 10.73264380 7.15495815
16.10002830 12.51912140 7.25004915
17.78268810 16.53509120 6.80973795
17.87235300 15.63897760 8.34392295
16.83817890 15.04821300 7.02789780
19.34604000 15.04857140 4.34311980
20.67181380 16.07494720 7.50143190
19.37231070 8.34783020 5.03052810
20.21992770 8.03421100 7.31138250
15.82737780 5.78651140 5.92889505
16.83791640 7.28877240 4.24129470
15.81150240 8.32757400 8.48472960
16.41167130 5.94937900 8.53349490
18.16926060 8.67548540 9.88794180
18.78871290 7.14927140 9.86086785
18.86432100 5.39238620 4.19411550
18.40898190 4.40052660 5.47083855
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2399
Maximum index for augmentation-charges 1427 (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) : 0.1449221E+04 (-0.4423657E+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 = 14805.33726151
-Hartree energ DENC = -20320.48719809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11972099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03541515
eigenvalues EBANDS = -1105.63453232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.22061942 eV
energy without entropy = 1449.18520427 energy(sigma->0) = 1449.20881437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218735E+04 (-0.1142283E+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 = 14805.33726151
-Hartree energ DENC = -20320.48719809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11972099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05862514
eigenvalues EBANDS = -2324.39317730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.48518443 eV
energy without entropy = 230.42655929 energy(sigma->0) = 230.46564272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5984168E+03 (-0.5950879E+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 = 14805.33726151
-Hartree energ DENC = -20320.48719809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11972099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01897900
eigenvalues EBANDS = -2922.77032327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.93160768 eV
energy without entropy = -367.95058668 energy(sigma->0) = -367.93793401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6525293E+02 (-0.6502354E+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 = 14805.33726151
-Hartree energ DENC = -20320.48719809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11972099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03226940
eigenvalues EBANDS = -2988.03654409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18453810 eV
energy without entropy = -433.21680750 energy(sigma->0) = -433.19529457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1427402E+01 (-0.1424390E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2951922 magnetization
Broyden mixing:
rms(total) = 0.42725E+01 rms(broyden)= 0.42701E+01
rms(prec ) = 0.44328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -20320.48719809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11972099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03287211
eigenvalues EBANDS = -2989.46454851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.61193982 eV
energy without entropy = -434.64481192 energy(sigma->0) = -434.62289719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602704E+02 (-0.1504298E+02)
number of electron 184.0000060 magnetization
augmentation part 6.3850073 magnetization
Broyden mixing:
rms(total) = 0.20873E+01 rms(broyden)= 0.20866E+01
rms(prec ) = 0.21252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -20749.50245552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.45045388
PAW double counting = 10134.92679296 -9989.45124057
entropy T*S EENTRO = 0.02200570
eigenvalues EBANDS = -2534.60941898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58489543 eV
energy without entropy = -388.60690113 energy(sigma->0) = -388.59223066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471458E+01 (-0.1257003E+01)
number of electron 184.0000061 magnetization
augmentation part 6.0983022 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -20890.98944913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58739833
PAW double counting = 15038.03694977 -14893.27110034
entropy T*S EENTRO = 0.02628323
eigenvalues EBANDS = -2397.08248600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.11343702 eV
energy without entropy = -385.13972026 energy(sigma->0) = -385.12219810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1447996E+01 (-0.1901247E+00)
number of electron 184.0000061 magnetization
augmentation part 6.1904165 magnetization
Broyden mixing:
rms(total) = 0.42239E+00 rms(broyden)= 0.42235E+00
rms(prec ) = 0.44111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.3101 1.0806 1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -20965.32091430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60402260
PAW double counting = 17276.86140362 -17132.31467802
entropy T*S EENTRO = 0.01796731
eigenvalues EBANDS = -2325.09220927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66544096 eV
energy without entropy = -383.68340826 energy(sigma->0) = -383.67143006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5821289E+00 (-0.5896753E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1620765 magnetization
Broyden mixing:
rms(total) = 0.87347E-01 rms(broyden)= 0.87292E-01
rms(prec ) = 0.10835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.2926 1.0356 1.0356 1.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21051.33919607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87729106
PAW double counting = 18993.60297502 -18849.36411253
entropy T*S EENTRO = 0.03055968
eigenvalues EBANDS = -2242.46979635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08331208 eV
energy without entropy = -383.11387176 energy(sigma->0) = -383.09349864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5066560E-01 (-0.1126910E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1506217 magnetization
Broyden mixing:
rms(total) = 0.74385E-01 rms(broyden)= 0.74336E-01
rms(prec ) = 0.90573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.2713 1.3054 1.0196 1.0196 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21073.11167082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36982686
PAW double counting = 19021.16757378 -18876.87716624
entropy T*S EENTRO = 0.03454873
eigenvalues EBANDS = -2221.19472589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03264647 eV
energy without entropy = -383.06719520 energy(sigma->0) = -383.04416272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1361019E-01 (-0.1200970E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1507587 magnetization
Broyden mixing:
rms(total) = 0.72478E-01 rms(broyden)= 0.72343E-01
rms(prec ) = 0.89202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.0371 2.0371 1.1088 1.1088 0.7690 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21083.87073316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53205471
PAW double counting = 19020.61252023 -18876.27745389
entropy T*S EENTRO = 0.03495279
eigenvalues EBANDS = -2210.62934406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01903628 eV
energy without entropy = -383.05398907 energy(sigma->0) = -383.03068721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3021959E-01 (-0.9088153E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1528160 magnetization
Broyden mixing:
rms(total) = 0.35466E-01 rms(broyden)= 0.35272E-01
rms(prec ) = 0.50008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
2.4864 2.4864 1.0913 1.0913 0.9095 0.9095 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21099.96790582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78854175
PAW double counting = 19012.85012851 -18868.46347479
entropy T*S EENTRO = 0.04016358
eigenvalues EBANDS = -2194.81523703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98881669 eV
energy without entropy = -383.02898027 energy(sigma->0) = -383.00220455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1372270E-01 (-0.1908962E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1494613 magnetization
Broyden mixing:
rms(total) = 0.23690E-01 rms(broyden)= 0.23676E-01
rms(prec ) = 0.33779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
2.5977 2.5977 1.1022 1.1022 0.9397 0.9397 0.8369 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21120.73852937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14483189
PAW double counting = 19017.32729072 -18872.90363229
entropy T*S EENTRO = 0.03930932
eigenvalues EBANDS = -2174.42333137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97509399 eV
energy without entropy = -383.01440331 energy(sigma->0) = -382.98819709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3012317E-02 (-0.9359361E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1459881 magnetization
Broyden mixing:
rms(total) = 0.17878E-01 rms(broyden)= 0.17851E-01
rms(prec ) = 0.26611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
3.1395 2.5149 1.1660 1.1660 0.9640 0.9640 0.9537 0.5978 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21129.29773291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24023194
PAW double counting = 19003.16852834 -18858.73712855
entropy T*S EENTRO = 0.03810371
eigenvalues EBANDS = -2165.96907593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97810630 eV
energy without entropy = -383.01621001 energy(sigma->0) = -382.99080754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4377107E-02 (-0.3133426E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1457045 magnetization
Broyden mixing:
rms(total) = 0.12295E-01 rms(broyden)= 0.12289E-01
rms(prec ) = 0.18554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
3.4473 2.4987 1.3435 1.3435 0.8981 0.8981 1.0821 0.9495 0.6236 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21139.56547392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34995349
PAW double counting = 18988.15149099 -18843.70737488
entropy T*S EENTRO = 0.03852941
eigenvalues EBANDS = -2155.82857561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98248341 eV
energy without entropy = -383.02101282 energy(sigma->0) = -382.99532655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1165506E-01 (-0.3380346E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1447422 magnetization
Broyden mixing:
rms(total) = 0.70231E-02 rms(broyden)= 0.70156E-02
rms(prec ) = 0.11325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
5.0069 2.5981 2.3592 0.9515 0.9515 1.0650 1.0650 1.0853 0.8363 0.6639
0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21148.95380488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41891307
PAW double counting = 18973.70445758 -18829.25832572
entropy T*S EENTRO = 0.03857173
eigenvalues EBANDS = -2146.52291735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99413847 eV
energy without entropy = -383.03271020 energy(sigma->0) = -383.00699571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1150278E-01 (-0.3073156E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1447807 magnetization
Broyden mixing:
rms(total) = 0.48808E-02 rms(broyden)= 0.48784E-02
rms(prec ) = 0.65753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
5.3561 2.6094 2.4494 1.1474 1.1474 0.9053 0.9053 0.9720 0.9720 0.9199
0.6741 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21157.97356966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46176904
PAW double counting = 18959.41110054 -18814.95975108
entropy T*S EENTRO = 0.03837335
eigenvalues EBANDS = -2137.56253053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00564124 eV
energy without entropy = -383.04401459 energy(sigma->0) = -383.01843236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6677269E-02 (-0.1024137E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1453820 magnetization
Broyden mixing:
rms(total) = 0.50492E-02 rms(broyden)= 0.50461E-02
rms(prec ) = 0.60790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
5.5294 2.6056 2.4973 1.1871 1.1871 1.0308 1.0308 1.0096 0.8498 0.8498
0.6377 0.3805 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21159.66250763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46507925
PAW double counting = 18963.14781031 -18818.69622569
entropy T*S EENTRO = 0.03845780
eigenvalues EBANDS = -2135.88389966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01231851 eV
energy without entropy = -383.05077631 energy(sigma->0) = -383.02513778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4065813E-02 (-0.1413194E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1449435 magnetization
Broyden mixing:
rms(total) = 0.36622E-02 rms(broyden)= 0.36609E-02
rms(prec ) = 0.46165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
6.5420 3.2259 2.3845 2.2779 1.2209 1.2209 0.3806 0.9326 0.9326 0.8031
0.8031 0.8446 0.8446 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21160.40218268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46445789
PAW double counting = 18967.90980193 -18823.45843727
entropy T*S EENTRO = 0.03850022
eigenvalues EBANDS = -2135.14749152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01638432 eV
energy without entropy = -383.05488454 energy(sigma->0) = -383.02921773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9597718E-02 (-0.8252587E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1447435 magnetization
Broyden mixing:
rms(total) = 0.17023E-02 rms(broyden)= 0.16996E-02
rms(prec ) = 0.21309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
7.2505 3.5239 2.4339 2.4339 1.1173 1.1173 1.0945 1.0945 0.3806 0.7837
0.7837 0.9954 0.8194 0.8194 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21161.95026374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45076173
PAW double counting = 18977.76619136 -18833.31312374
entropy T*S EENTRO = 0.03841361
eigenvalues EBANDS = -2133.59692837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02598204 eV
energy without entropy = -383.06439565 energy(sigma->0) = -383.03878658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2077228E-02 (-0.1086004E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1447874 magnetization
Broyden mixing:
rms(total) = 0.15088E-02 rms(broyden)= 0.15078E-02
rms(prec ) = 0.18110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
7.4234 3.6469 2.3937 2.3937 1.3212 1.3212 1.1166 1.1166 0.3806 0.8884
0.8884 0.8696 0.8696 0.6838 0.7687 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.19835053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44725897
PAW double counting = 18977.44478459 -18832.99116623
entropy T*S EENTRO = 0.03848115
eigenvalues EBANDS = -2133.34803432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02805927 eV
energy without entropy = -383.06654042 energy(sigma->0) = -383.04088632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1207559E-02 (-0.4692995E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1447719 magnetization
Broyden mixing:
rms(total) = 0.78341E-03 rms(broyden)= 0.78156E-03
rms(prec ) = 0.10340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
7.5695 4.0972 2.4611 2.4611 1.2986 1.2986 1.1631 1.1631 1.0473 1.0473
0.3806 0.8708 0.8708 0.8657 0.6770 0.7362 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.24052139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44400474
PAW double counting = 18976.00060051 -18831.54719122
entropy T*S EENTRO = 0.03841596
eigenvalues EBANDS = -2133.30354254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02926683 eV
energy without entropy = -383.06768279 energy(sigma->0) = -383.04207215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.9041745E-03 (-0.2783107E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1446834 magnetization
Broyden mixing:
rms(total) = 0.53308E-03 rms(broyden)= 0.53295E-03
rms(prec ) = 0.71137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.0315 4.5352 2.5648 2.5648 1.6652 1.6652 1.1672 1.1672 0.3806 1.0601
1.0601 0.8983 0.8983 0.8875 0.8875 0.6806 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.33562837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44374733
PAW double counting = 18976.70668139 -18832.25367932
entropy T*S EENTRO = 0.03843048
eigenvalues EBANDS = -2133.20868962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03017100 eV
energy without entropy = -383.06860148 energy(sigma->0) = -383.04298116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7418641E-03 (-0.3262464E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1446917 magnetization
Broyden mixing:
rms(total) = 0.36246E-03 rms(broyden)= 0.36212E-03
rms(prec ) = 0.45983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
8.0605 5.1307 2.6291 2.5758 2.2169 1.3168 1.3168 1.1607 1.1607 1.0624
1.0624 0.3806 0.8806 0.8806 0.8447 0.8447 0.6822 0.7329 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.40649876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44271791
PAW double counting = 18975.76829001 -18831.31533096
entropy T*S EENTRO = 0.03842919
eigenvalues EBANDS = -2133.13748737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03091287 eV
energy without entropy = -383.06934206 energy(sigma->0) = -383.04372260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2269763E-03 (-0.5368216E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1446993 magnetization
Broyden mixing:
rms(total) = 0.29677E-03 rms(broyden)= 0.29624E-03
rms(prec ) = 0.36446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
8.2919 5.2532 2.8326 2.6395 2.1167 1.3564 1.3564 1.3436 1.3436 1.0793
1.0793 0.3806 0.8877 0.8877 0.7496 0.7496 0.8665 0.8665 0.8631 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.42813900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44279408
PAW double counting = 18975.54712018 -18831.09425697
entropy T*S EENTRO = 0.03844684
eigenvalues EBANDS = -2133.11607208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03113985 eV
energy without entropy = -383.06958669 energy(sigma->0) = -383.04395546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1359994E-03 (-0.5589686E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1447243 magnetization
Broyden mixing:
rms(total) = 0.27158E-03 rms(broyden)= 0.27137E-03
rms(prec ) = 0.30659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
8.5158 5.6622 3.1252 2.5282 2.0359 1.4684 1.4593 1.4593 1.1082 1.1082
0.3806 1.0388 1.0388 0.8875 0.8875 0.9422 0.8739 0.8739 0.7463 0.7463
0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.44528426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44242942
PAW double counting = 18975.20204980 -18830.74907214
entropy T*S EENTRO = 0.03843388
eigenvalues EBANDS = -2133.09879965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03127584 eV
energy without entropy = -383.06970972 energy(sigma->0) = -383.04408714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5829946E-04 (-0.1863070E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1447181 magnetization
Broyden mixing:
rms(total) = 0.16647E-03 rms(broyden)= 0.16638E-03
rms(prec ) = 0.19623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7976
8.5980 5.7689 3.2482 2.4632 2.2978 1.6972 1.6972 1.1981 1.1981 0.3806
1.1295 1.1105 1.1105 1.0093 1.0093 0.8822 0.8822 0.7430 0.7430 0.8515
0.8515 0.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.45484237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44243191
PAW double counting = 18975.31506250 -18830.86210939
entropy T*S EENTRO = 0.03843234
eigenvalues EBANDS = -2133.08927624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03133414 eV
energy without entropy = -383.06976649 energy(sigma->0) = -383.04414492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4639975E-04 (-0.2370985E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1447003 magnetization
Broyden mixing:
rms(total) = 0.11593E-03 rms(broyden)= 0.11579E-03
rms(prec ) = 0.13513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
8.7063 6.1678 3.7469 2.4558 2.4558 1.9482 1.9482 1.1574 1.1574 1.2340
1.2340 0.3806 1.1661 1.0277 1.0277 0.8835 0.8835 0.7442 0.7442 0.6775
0.8721 0.8721 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.46826445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44266845
PAW double counting = 18975.50346648 -18831.05054965
entropy T*S EENTRO = 0.03843522
eigenvalues EBANDS = -2133.07610369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03138054 eV
energy without entropy = -383.06981577 energy(sigma->0) = -383.04419228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3405234E-04 (-0.1327771E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1446976 magnetization
Broyden mixing:
rms(total) = 0.10224E-03 rms(broyden)= 0.10219E-03
rms(prec ) = 0.11129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
8.7433 6.5021 4.0831 2.6405 2.6405 2.0180 1.1301 1.1301 1.4408 1.4408
1.4805 0.3806 1.0292 1.0292 1.0655 1.0655 0.8792 0.8792 0.7434 0.7434
0.6771 0.9408 0.8461 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.47555156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44267128
PAW double counting = 18975.55504131 -18831.10211253
entropy T*S EENTRO = 0.03843625
eigenvalues EBANDS = -2133.06886644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03141460 eV
energy without entropy = -383.06985085 energy(sigma->0) = -383.04422668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9854966E-05 (-0.5242821E-07)
number of electron 184.0000061 magnetization
augmentation part 6.1446976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14805.33726151
-Hartree energ DENC = -21162.47896864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44268364
PAW double counting = 18975.54325078 -18831.09032027
entropy T*S EENTRO = 0.03843491
eigenvalues EBANDS = -2133.06547199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03142445 eV
energy without entropy = -383.06985936 energy(sigma->0) = -383.04423609
--------------------------------------------------------------------------------------------------------
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 -57.4745 2 -57.3362 3 -57.9071 4 -57.6861 5 -57.5190
6 -58.0870 7 -92.9490 8 -93.4247 9 -92.9240 10 -92.7476
11 -92.7559 12 -93.1581 13 -93.6415 14 -93.2138 15 -92.7715
16 -93.0262 17 -79.2708 18 -79.5668 19 -80.3694 20 -80.1796
21 -79.7232 22 -79.8953 23 -80.5374 24 -80.2499 25 -71.9097
26 -72.2023 27 -72.0733 28 -72.0250 29 -72.5493 30 -72.2689
31 -41.6082 32 -41.5080 33 -43.3337 34 -41.1365 35 -41.0945
36 -41.1985 37 -41.7161 38 -41.7524 39 -41.6796 40 -44.6804
41 -44.6044 42 -39.5891 43 -39.7299 44 -39.6836 45 -39.8148
46 -39.5800 47 -39.7887 48 -42.8703 49 -42.8769 50 -42.9726
51 -42.5096 52 -41.8530 53 -41.7263 54 -43.8106 55 -41.3803
56 -41.4752 57 -41.6203 58 -41.8256 59 -41.8581 60 -41.8002
61 -44.8753 62 -44.7219 63 -39.8656 64 -39.9709 65 -39.7729
66 -39.7774 67 -39.8729 68 -39.9539 69 -43.5620 70 -43.5903
71 -42.8994 72 -42.8909
E-fermi : -5.1670 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0817 2.00000
2 -24.9424 2.00000
3 -24.5109 2.00000
4 -24.3830 2.00000
5 -24.3474 2.00000
6 -23.9484 2.00000
7 -23.8081 2.00000
8 -23.4208 2.00000
9 -20.9013 2.00000
10 -20.4978 2.00000
11 -20.3636 2.00000
12 -20.2591 2.00000
13 -19.6072 2.00000
14 -19.4459 2.00000
15 -17.3452 2.00000
16 -17.1616 2.00000
17 -16.8972 2.00000
18 -16.6225 2.00000
19 -16.4518 2.00000
20 -16.1908 2.00000
21 -13.7802 2.00000
22 -13.5127 2.00000
23 -13.4411 2.00000
24 -13.1221 2.00000
25 -12.8857 2.00000
26 -12.7537 2.00000
27 -12.5799 2.00000
28 -12.4344 2.00000
29 -12.3731 2.00000
30 -11.9979 2.00000
31 -11.9597 2.00000
32 -11.8629 2.00000
33 -11.4662 2.00000
34 -11.2962 2.00000
35 -11.2497 2.00000
36 -11.2011 2.00000
37 -10.6221 2.00000
38 -10.4276 2.00000
39 -10.3376 2.00000
40 -10.1099 2.00000
41 -10.0824 2.00000
42 -9.8756 2.00000
43 -9.8617 2.00000
44 -9.7640 2.00000
45 -9.7218 2.00000
46 -9.6687 2.00000
47 -9.5558 2.00000
48 -9.5024 2.00000
49 -9.4706 2.00000
50 -9.3327 2.00000
51 -9.3228 2.00000
52 -9.1638 2.00000
53 -9.1167 2.00000
54 -9.0157 2.00000
55 -8.9865 2.00000
56 -8.8855 2.00000
57 -8.8410 2.00000
58 -8.7213 2.00000
59 -8.5822 2.00000
60 -8.5724 2.00000
61 -8.5001 2.00000
62 -8.3479 2.00000
63 -8.2583 2.00000
64 -8.1457 2.00000
65 -8.0959 2.00000
66 -7.9980 2.00000
67 -7.9237 2.00000
68 -7.9045 2.00000
69 -7.8202 2.00000
70 -7.7267 2.00000
71 -7.5602 2.00000
72 -7.4918 2.00000
73 -7.4774 2.00000
74 -7.3077 2.00000
75 -7.2811 2.00000
76 -7.1131 2.00000
77 -7.0944 2.00000
78 -6.9727 2.00000
79 -6.9305 2.00000
80 -6.8353 2.00000
81 -6.7634 2.00000
82 -6.6783 2.00000
83 -6.6460 2.00000
84 -6.4488 2.00000
85 -6.1911 2.00000
86 -6.0613 2.00000
87 -5.8358 2.00002
88 -5.7241 2.00059
89 -5.6834 2.00159
90 -5.4208 2.07034
91 -5.3380 2.00559
92 -5.3076 1.92186
93 -0.8484 -0.00000
94 -0.7206 -0.00000
95 -0.4400 -0.00000
96 -0.3155 -0.00000
97 -0.2092 -0.00000
98 -0.1272 -0.00000
99 -0.0517 -0.00000
100 -0.0003 -0.00000
101 0.1693 0.00000
102 0.2158 0.00000
103 0.2244 0.00000
104 0.3400 0.00000
105 0.3816 0.00000
106 0.3907 0.00000
107 0.4962 0.00000
108 0.5224 0.00000
109 0.5303 0.00000
110 0.5954 0.00000
111 0.6264 0.00000
112 0.6649 0.00000
113 0.6938 0.00000
114 0.7151 0.00000
115 0.7658 0.00000
116 0.7798 0.00000
117 0.8085 0.00000
118 0.8272 0.00000
119 0.8481 0.00000
120 0.8809 0.00000
121 0.8981 0.00000
122 0.9164 0.00000
123 0.9725 0.00000
124 1.0298 0.00000
125 1.0596 0.00000
126 1.0779 0.00000
127 1.1036 0.00000
128 1.1150 0.00000
129 1.1523 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
10.173 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.528 17.987 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.434 -0.003 0.005 -18.639 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.631 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.264 -3.080 0.100 0.199 -0.035 0.015 0.031 -0.006
-3.080 1.334 -0.075 -0.158 0.034 -0.008 -0.017 0.003
0.100 -0.075 1.589 -0.001 -0.006 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001
-0.035 0.034 -0.006 0.005 1.607 0.005 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.001 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.001 0.125 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 4795.86375 4327.21111 5682.24989 624.69475 -481.68742 1234.94671
Hartree 6780.36784 6446.87302 7935.23749 560.45286 -413.15839 1207.82556
E(xc) -723.94468 -724.34396 -724.25204 0.13984 -0.30244 -0.21481
Local -13561.82137-12763.17075-15590.25917 -1185.06675 875.05722 -2448.48823
n-local -66.69821 -62.32080 -62.65375 -1.14816 0.74275 -1.19876
augment 10.88146 10.20081 9.89657 -0.17833 1.39592 0.02029
Kinetic 2746.78329 2743.13031 2724.33265 1.81674 17.61186 9.41361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8051725 -9.6575090 -12.6856138 0.7109387 -0.3404921 2.3043810
in kB -1.0334351 -1.7192269 -2.2582892 0.1265611 -0.0606143 0.4102252
external PRESSURE = -1.6703171 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.277E+02 -.596E+02 -.567E+02 0.291E+02 0.684E+02 0.589E+02 -.117E+01 -.757E+01 -.185E+01 0.204E-04 0.550E-04 -.792E-06
-.781E+02 0.599E+02 -.461E+02 0.854E+02 -.653E+02 0.481E+02 -.619E+01 0.468E+01 -.165E+01 0.530E-04 -.232E-04 -.160E-04
-.707E+02 0.124E+02 0.646E+02 0.754E+02 -.110E+02 -.690E+02 -.504E+01 -.145E+01 0.464E+01 0.555E-04 0.521E-04 -.286E-04
-.355E+02 0.835E+02 -.313E+02 0.373E+02 -.884E+02 0.351E+02 -.190E+01 0.527E+01 -.405E+01 0.153E-04 -.676E-05 0.586E-04
-----------------------------------------------------------------------------------------------
0.347E+02 -.499E+02 -.366E+02 0.391E-12 0.995E-13 0.185E-12 -.347E+02 0.499E+02 0.366E+02 0.104E-02 -.443E-03 0.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49838 10.53156 4.92162 0.010339 -0.006052 0.030855
8.06409 7.92075 4.20725 -0.001773 0.069819 -0.003640
4.15663 9.10619 3.44476 -0.028979 -0.003246 -0.014672
19.46387 12.81512 7.26348 -0.110912 0.003987 -0.051425
16.66517 11.65043 7.54782 0.374752 -0.458912 0.357618
17.80827 15.52156 7.24858 0.058687 -0.008985 -0.014136
8.11343 9.78823 4.29837 -0.059128 -0.035379 -0.068223
5.09987 10.70029 3.71280 0.046428 -0.035204 0.047087
10.84211 10.78293 5.43500 -0.371165 -0.087682 -0.103741
13.40498 9.44554 5.27470 -0.047305 0.473425 0.385163
11.28084 8.42244 7.31417 -0.251679 -0.134995 0.001081
18.25943 11.54253 6.62224 0.276081 -0.014130 0.507464
19.26416 14.53237 6.57387 0.251835 0.197541 0.135208
19.05089 8.44948 6.49888 -0.130428 -0.250060 -0.462374
17.08378 6.43674 5.43900 -0.266470 -0.387224 -0.435251
16.93582 7.34279 8.38017 -0.181358 -0.100836 -0.709051
8.48874 10.41695 2.81300 -0.003468 -0.018546 0.060484
9.28548 10.22897 5.36984 0.046461 0.080282 0.090409
5.83613 11.23653 2.30868 -0.060505 0.043171 -0.096472
4.03597 11.90930 4.13504 -0.189091 0.032364 0.053379
17.96832 11.71030 5.01967 -0.137437 -0.110057 -0.456640
18.81029 10.01607 6.90403 0.044658 0.079217 0.102841
19.13995 14.29953 4.92195 -0.006801 -0.069100 0.000731
20.67581 15.40291 6.80593 -0.176281 -0.058047 -0.134396
11.83677 9.48092 6.03517 0.133684 -0.014905 -0.163785
10.41015 9.18225 8.60512 0.108586 0.062299 -0.059757
13.77370 11.16089 5.13120 -0.833111 -0.517424 1.586005
17.66461 7.40849 6.74318 0.281610 0.627296 1.145085
18.01125 7.72495 9.66330 -1.263052 -0.433953 -0.656847
18.11641 5.17542 4.86095 0.424729 -0.307443 0.041024
6.15680 9.96196 5.80375 -0.003075 0.013418 -0.016212
6.74482 11.54764 5.28092 -0.017747 -0.025270 -0.014893
7.73506 10.85470 2.36588 -0.015888 -0.008346 -0.007172
7.90600 7.45888 5.19233 -0.005564 -0.001050 0.023103
9.01452 7.53938 3.80488 0.005835 -0.001983 -0.003937
7.26046 7.58736 3.53384 -0.010060 -0.034269 -0.012147
3.35973 9.23470 2.69710 -0.017709 -0.007945 -0.024582
3.68789 8.75955 4.37902 -0.004816 -0.002897 0.013661
4.81883 8.30131 3.09355 0.018889 0.002994 -0.009920
5.27428 11.68558 1.65574 0.036826 -0.020904 0.029736
3.18401 11.65179 4.52414 0.104285 0.026702 -0.048514
11.32819 11.17544 4.09199 -0.154614 0.011684 -0.078958
10.83786 11.95165 6.36734 0.028965 -0.030282 -0.005304
14.25619 8.58182 6.15234 0.120579 0.007522 -0.021133
13.51149 8.91965 3.88803 -0.146325 -0.106783 -0.117138
10.33009 7.41833 6.72944 0.097792 0.073212 0.113370
12.47747 7.75035 7.89970 -0.006547 0.041061 -0.036130
9.46607 9.52222 8.43250 -0.015304 -0.035002 -0.031711
10.88558 9.80655 9.25688 0.013817 -0.079675 -0.066016
14.68856 11.29693 4.75736 1.074313 0.618876 -0.422225
13.68154 11.63044 6.06882 0.398750 -0.363106 -1.054133
19.24778 12.82882 8.34572 0.275544 0.087338 0.050231
20.50872 12.49863 7.10308 -0.042139 0.063920 0.064060
18.36841 12.49026 4.59183 0.033030 0.155527 0.006597
16.71400 11.60016 8.65596 0.079502 -0.065227 -0.434417
16.21759 10.73264 7.15496 -0.746490 -0.096810 0.193752
16.10003 12.51912 7.25005 -0.524357 0.435196 -0.165782
17.78269 16.53509 6.80974 0.036921 -0.109494 0.013369
17.87235 15.63898 8.34392 0.015904 -0.024445 -0.054180
16.83818 15.04821 7.02790 0.074481 -0.030598 -0.012407
19.34604 15.04857 4.34312 0.011950 0.066809 -0.033557
20.67181 16.07495 7.50143 0.010963 0.099637 0.066370
19.37231 8.34783 5.03053 0.017393 -0.014026 0.176836
20.21993 8.03421 7.31138 0.076554 -0.134363 0.076899
15.82738 5.78651 5.92890 0.070496 0.062215 -0.011542
16.83792 7.28877 4.24129 -0.014547 0.015027 -0.000354
15.81150 8.32757 8.48473 0.124942 -0.052870 0.006950
16.41167 5.94938 8.53349 0.083702 0.080338 0.062773
18.16926 8.67549 9.88794 0.272672 1.185335 0.373994
18.78871 7.14927 9.86087 1.126240 -0.730791 0.340143
18.86432 5.39239 4.19412 -0.251912 -0.026260 0.191635
18.40898 4.40053 5.47084 -0.172159 0.338368 -0.235136
-----------------------------------------------------------------------------------
total drift: -0.006835 -0.017479 0.012398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0314244510 eV
energy without entropy= -383.0698593596 energy(sigma->0) = -383.04423609
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.498 0.013 2.183
5 0.673 1.523 0.018 2.213
6 0.671 1.497 0.017 2.185
7 0.667 0.961 0.335 1.963
8 0.673 0.963 0.321 1.956
9 0.680 0.964 0.268 1.911
10 0.683 0.980 0.229 1.892
11 0.678 0.976 0.233 1.887
12 0.669 0.981 0.351 2.002
13 0.671 0.953 0.314 1.938
14 0.673 0.963 0.275 1.910
15 0.679 0.988 0.244 1.910
16 0.679 0.970 0.227 1.875
17 1.244 2.949 0.010 4.203
18 1.237 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.242 2.961 0.010 4.213
22 1.234 2.983 0.004 4.221
23 1.242 2.954 0.010 4.206
24 1.245 2.942 0.010 4.198
25 0.973 2.200 0.006 3.179
26 0.964 2.228 0.014 3.206
27 0.980 2.198 0.016 3.193
28 0.975 2.188 0.006 3.168
29 0.964 2.271 0.015 3.250
30 0.964 2.222 0.013 3.199
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.151 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 0.167 0.004 0.000 0.172
51 0.154 0.003 0.000 0.157
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.156
55 0.159 0.002 0.000 0.161
56 0.162 0.002 0.000 0.165
57 0.166 0.002 0.000 0.169
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 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.152
69 0.168 0.005 0.000 0.173
70 0.169 0.005 0.000 0.174
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.14 55.79 3.04 91.97
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 667.868
User time (sec): 597.899
System time (sec): 69.969
Elapsed time (sec): 669.614
Maximum memory used (kb): 1290936.
Average memory used (kb): N/A
Minor page faults: 361092
Major page faults: 0
Voluntary context switches: 12756