iterations/neb0_image05_iter44_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 07:24:26
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.640 0.489- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.556 0.583 0.503- 55 1.10 57 1.10 56 1.10 12 1.84
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.267 0.490 0.282- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.445 0.473 0.352- 45 1.48 44 1.51 25 1.73 27 1.75
11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.567 0.367 0.562- 67 1.49 68 1.50 29 1.73 28 1.76
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.66
21 0.603 0.584 0.336- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.73 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.460 0.558 0.348- 51 1.02 50 1.05 10 1.75
28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76
29 0.603 0.386 0.648- 70 1.02 69 1.02 16 1.73
30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.584 0.296- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.409- 10 1.51
45 0.449 0.452 0.257- 10 1.48
46 0.342 0.373 0.442- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.491 0.566 0.316- 27 1.05
51 0.463 0.579 0.409- 27 1.02
52 0.643 0.640 0.561- 4 1.10
53 0.683 0.622 0.477- 4 1.10
54 0.616 0.625 0.310- 21 0.98
55 0.555 0.575 0.575- 5 1.10
56 0.540 0.539 0.472- 5 1.10
57 0.538 0.629 0.484- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.609 0.434 0.664- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 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)
0.213659750 0.527281330 0.323155360
0.265486590 0.396789630 0.275038260
0.135415830 0.455741210 0.224800660
0.649134040 0.639897940 0.488849160
0.555999090 0.582858190 0.502731950
0.596814330 0.775979970 0.488947050
0.267411370 0.489950420 0.281780660
0.167009960 0.535389790 0.242326720
0.358665240 0.539589950 0.358021420
0.445223450 0.473126570 0.351951720
0.373034450 0.421906230 0.482954260
0.610030110 0.576305600 0.445031210
0.644714830 0.726035000 0.443722860
0.637663800 0.422221180 0.438097420
0.572791290 0.320686220 0.367615360
0.567053850 0.366662090 0.561522260
0.279911570 0.521713250 0.183119080
0.307171510 0.510981810 0.352798790
0.191203620 0.561906700 0.148219640
0.131596570 0.595905230 0.270501960
0.602547880 0.584265680 0.335569580
0.628074700 0.500298340 0.465556890
0.640017970 0.714622840 0.333415370
0.692174520 0.767723970 0.459138250
0.392550200 0.475687870 0.399119150
0.343906230 0.459812950 0.568260640
0.460303150 0.557550260 0.347770840
0.592210970 0.370020220 0.455606180
0.602999430 0.385503200 0.647965130
0.607048300 0.257725650 0.328730490
0.202062790 0.498657030 0.381606910
0.221709870 0.578099560 0.347085520
0.254874180 0.543290030 0.152691380
0.260250040 0.373427890 0.340533630
0.297146180 0.377490080 0.248382320
0.238690980 0.380004330 0.230203870
0.108910300 0.462375150 0.174777240
0.119771540 0.438358960 0.287121680
0.157623000 0.415665060 0.201243960
0.172455810 0.584866440 0.105143170
0.103140420 0.583503450 0.296273760
0.375039780 0.559388440 0.268503170
0.357863200 0.598165970 0.419238340
0.472181440 0.425646180 0.408591660
0.449158180 0.452327910 0.257441570
0.341735560 0.372625500 0.442241690
0.412906500 0.387916860 0.521145710
0.312466580 0.476558910 0.556632350
0.359887760 0.490788550 0.611636570
0.490884830 0.566492300 0.315513160
0.463243010 0.578715510 0.409409760
0.643354270 0.640392260 0.561463180
0.683253160 0.621938750 0.476808500
0.616350870 0.624696090 0.310343740
0.554784120 0.575168030 0.575234660
0.539689500 0.539174060 0.471597680
0.538042630 0.628939670 0.484206010
0.595943700 0.826369020 0.459344240
0.598805100 0.781601650 0.561918020
0.564680320 0.751967150 0.473845670
0.648042880 0.751789960 0.295113850
0.692397480 0.802144450 0.504312130
0.648975230 0.417434210 0.340764250
0.676912330 0.402170850 0.492759980
0.530841730 0.289191000 0.400407300
0.564401050 0.363868260 0.287962870
0.529997380 0.415772690 0.570090650
0.550393290 0.296772260 0.574067630
0.608898340 0.434121260 0.664192440
0.629714620 0.356350720 0.662604490
0.631778430 0.269144040 0.285116900
0.616594830 0.219793170 0.369918270
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)
0.21365975 0.52728133 0.32315536
0.26548659 0.39678963 0.27503826
0.13541583 0.45574121 0.22480066
0.64913404 0.63989794 0.48884916
0.55599909 0.58285819 0.50273195
0.59681433 0.77597997 0.48894705
0.26741137 0.48995042 0.28178066
0.16700996 0.53538979 0.24232672
0.35866524 0.53958995 0.35802142
0.44522345 0.47312657 0.35195172
0.37303445 0.42190623 0.48295426
0.61003011 0.57630560 0.44503121
0.64471483 0.72603500 0.44372286
0.63766380 0.42222118 0.43809742
0.57279129 0.32068622 0.36761536
0.56705385 0.36666209 0.56152226
0.27991157 0.52171325 0.18311908
0.30717151 0.51098181 0.35279879
0.19120362 0.56190670 0.14821964
0.13159657 0.59590523 0.27050196
0.60254788 0.58426568 0.33556958
0.62807470 0.50029834 0.46555689
0.64001797 0.71462284 0.33341537
0.69217452 0.76772397 0.45913825
0.39255020 0.47568787 0.39911915
0.34390623 0.45981295 0.56826064
0.46030315 0.55755026 0.34777084
0.59221097 0.37002022 0.45560618
0.60299943 0.38550320 0.64796513
0.60704830 0.25772565 0.32873049
0.20206279 0.49865703 0.38160691
0.22170987 0.57809956 0.34708552
0.25487418 0.54329003 0.15269138
0.26025004 0.37342789 0.34053363
0.29714618 0.37749008 0.24838232
0.23869098 0.38000433 0.23020387
0.10891030 0.46237515 0.17477724
0.11977154 0.43835896 0.28712168
0.15762300 0.41566506 0.20124396
0.17245581 0.58486644 0.10514317
0.10314042 0.58350345 0.29627376
0.37503978 0.55938844 0.26850317
0.35786320 0.59816597 0.41923834
0.47218144 0.42564618 0.40859166
0.44915818 0.45232791 0.25744157
0.34173556 0.37262550 0.44224169
0.41290650 0.38791686 0.52114571
0.31246658 0.47655891 0.55663235
0.35988776 0.49078855 0.61163657
0.49088483 0.56649230 0.31551316
0.46324301 0.57871551 0.40940976
0.64335427 0.64039226 0.56146318
0.68325316 0.62193875 0.47680850
0.61635087 0.62469609 0.31034374
0.55478412 0.57516803 0.57523466
0.53968950 0.53917406 0.47159768
0.53804263 0.62893967 0.48420601
0.59594370 0.82636902 0.45934424
0.59880510 0.78160165 0.56191802
0.56468032 0.75196715 0.47384567
0.64804288 0.75178996 0.29511385
0.69239748 0.80214445 0.50431213
0.64897523 0.41743421 0.34076425
0.67691233 0.40217085 0.49275998
0.53084173 0.28919100 0.40040730
0.56440105 0.36386826 0.28796287
0.52999738 0.41577269 0.57009065
0.55039329 0.29677226 0.57406763
0.60889834 0.43412126 0.66419244
0.62971462 0.35635072 0.66260449
0.63177843 0.26914404 0.28511690
0.61659483 0.21979317 0.36991827
position of ions in cartesian coordinates (Angst):
6.40979250 10.54562660 4.84733040
7.96459770 7.93579260 4.12557390
4.06247490 9.11482420 3.37200990
19.47402120 12.79795880 7.33273740
16.67997270 11.65716380 7.54097925
17.90442990 15.51959940 7.33420575
8.02234110 9.79900840 4.22670990
5.01029880 10.70779580 3.63490080
10.75995720 10.79179900 5.37032130
13.35670350 9.46253140 5.27927580
11.19103350 8.43812460 7.24431390
18.30090330 11.52611200 6.67546815
19.34144490 14.52070000 6.65584290
19.12991400 8.44442360 6.57146130
17.18373870 6.41372440 5.51423040
17.01161550 7.33324180 8.42283390
8.39734710 10.43426500 2.74678620
9.21514530 10.21963620 5.29198185
5.73610860 11.23813400 2.22329460
3.94789710 11.91810460 4.05752940
18.07643640 11.68531360 5.03354370
18.84224100 10.00596680 6.98335335
19.20053910 14.29245680 5.00123055
20.76523560 15.35447940 6.88707375
11.77650600 9.51375740 5.98678725
10.31718690 9.19625900 8.52390960
13.80909450 11.15100520 5.21656260
17.76632910 7.40040440 6.83409270
18.08998290 7.71006400 9.71947695
18.21144900 5.15451300 4.93095735
6.06188370 9.97314060 5.72410365
6.65129610 11.56199120 5.20628280
7.64622540 10.86580060 2.29037070
7.80750120 7.46855780 5.10800445
8.91438540 7.54980160 3.72573480
7.16072940 7.60008660 3.45305805
3.26730900 9.24750300 2.62165860
3.59314620 8.76717920 4.30682520
4.72869000 8.31330120 3.01865940
5.17367430 11.69732880 1.57714755
3.09421260 11.67006900 4.44410640
11.25119340 11.18776880 4.02754755
10.73589600 11.96331940 6.28857510
14.16544320 8.51292360 6.12887490
13.47474540 9.04655820 3.86162355
10.25206680 7.45251000 6.63362535
12.38719500 7.75833720 7.81718565
9.37399740 9.53117820 8.34948525
10.79663280 9.81577100 9.17454855
14.72654490 11.32984600 4.73269740
13.89729030 11.57431020 6.14114640
19.30062810 12.80784520 8.42194770
20.49759480 12.43877500 7.15212750
18.49052610 12.49392180 4.65515610
16.64352360 11.50336060 8.62851990
16.19068500 10.78348120 7.07396520
16.14127890 12.57879340 7.26309015
17.87831100 16.52738040 6.89016360
17.96415300 15.63203300 8.42877030
16.94040960 15.03934300 7.10768505
19.44128640 15.03579920 4.42670775
20.77192440 16.04288900 7.56468195
19.46925690 8.34868420 5.11146375
20.30736990 8.04341700 7.39139970
15.92525190 5.78382000 6.00610950
16.93203150 7.27736520 4.31944305
15.89992140 8.31545380 8.55135975
16.51179870 5.93544520 8.61101445
18.26695020 8.68242520 9.96288660
18.89143860 7.12701440 9.93906735
18.95335290 5.38288080 4.27675350
18.49784490 4.39586340 5.54877405
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2385
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) : 0.1448632E+04 (-0.4422025E+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 = 14612.30256931
-Hartree energ DENC = -20129.43261813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03791254
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02363058
eigenvalues EBANDS = -1104.14964896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.63179754 eV
energy without entropy = 1448.60816696 energy(sigma->0) = 1448.62392068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217489E+04 (-0.1140354E+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 = 14612.30256931
-Hartree energ DENC = -20129.43261813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03791254
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06107920
eigenvalues EBANDS = -2321.67593585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.14295927 eV
energy without entropy = 231.08188007 energy(sigma->0) = 231.12259954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5926932E+03 (-0.5894873E+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 = 14612.30256931
-Hartree energ DENC = -20129.43261813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03791254
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02275152
eigenvalues EBANDS = -2914.33076933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.55020188 eV
energy without entropy = -361.57295341 energy(sigma->0) = -361.55778573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7146907E+02 (-0.7122167E+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 = 14612.30256931
-Hartree energ DENC = -20129.43261813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03791254
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03839245
eigenvalues EBANDS = -2985.81547851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.01927015 eV
energy without entropy = -433.05766260 energy(sigma->0) = -433.03206763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1654261E+01 (-0.1651347E+01)
number of electron 184.0000163 magnetization
augmentation part 8.2693879 magnetization
Broyden mixing:
rms(total) = 0.42626E+01 rms(broyden)= 0.42602E+01
rms(prec ) = 0.44224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20129.43261813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03791254
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03895684
eigenvalues EBANDS = -2987.47030354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67353078 eV
energy without entropy = -434.71248762 energy(sigma->0) = -434.68651640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586733E+02 (-0.1473496E+02)
number of electron 184.0000137 magnetization
augmentation part 6.3768347 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21179E+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 = 14612.30256931
-Hartree energ DENC = -20557.66481077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29233527
PAW double counting = 10140.35335710 -9994.85658216
entropy T*S EENTRO = 0.04300855
eigenvalues EBANDS = -2533.51778157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80619868 eV
energy without entropy = -388.84920723 energy(sigma->0) = -388.82053486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459086E+01 (-0.1338294E+01)
number of electron 184.0000136 magnetization
augmentation part 6.0871805 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20700.64307941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49051053
PAW double counting = 15053.75825115 -14908.98090233
entropy T*S EENTRO = 0.02534388
eigenvalues EBANDS = -2394.54151121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.34711249 eV
energy without entropy = -385.37245636 energy(sigma->0) = -385.35556044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454188E+01 (-0.2215347E+00)
number of electron 184.0000136 magnetization
augmentation part 6.1815322 magnetization
Broyden mixing:
rms(total) = 0.43187E+00 rms(broyden)= 0.43180E+00
rms(prec ) = 0.45120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2581 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20774.16253929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47883870
PAW double counting = 17291.21726003 -17146.65286846
entropy T*S EENTRO = 0.03550674
eigenvalues EBANDS = -2323.35339759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89292496 eV
energy without entropy = -383.92843170 energy(sigma->0) = -383.90476054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5561906E+00 (-0.1265708E+00)
number of electron 184.0000136 magnetization
augmentation part 6.1574732 magnetization
Broyden mixing:
rms(total) = 0.11899E+00 rms(broyden)= 0.11887E+00
rms(prec ) = 0.13876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.2985 1.0977 0.9639 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20856.21911552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55515254
PAW double counting = 18962.49075690 -18818.22190846
entropy T*S EENTRO = 0.03251907
eigenvalues EBANDS = -2244.51841383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33673440 eV
energy without entropy = -383.36925346 energy(sigma->0) = -383.34757409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5289931E-01 (-0.3648036E-01)
number of electron 184.0000136 magnetization
augmentation part 6.1444687 magnetization
Broyden mixing:
rms(total) = 0.94234E-01 rms(broyden)= 0.94085E-01
rms(prec ) = 0.11091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.3105 1.1557 0.9477 0.8109 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20876.02301955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10392565
PAW double counting = 19056.36997879 -18912.07621721
entropy T*S EENTRO = 0.03600825
eigenvalues EBANDS = -2225.23878593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28383509 eV
energy without entropy = -383.31984334 energy(sigma->0) = -383.29583784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3699147E-01 (-0.7137635E-02)
number of electron 184.0000136 magnetization
augmentation part 6.1427003 magnetization
Broyden mixing:
rms(total) = 0.75102E-01 rms(broyden)= 0.74997E-01
rms(prec ) = 0.91364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.2355 1.4207 1.1352 1.1352 0.9011 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20884.98860867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28707330
PAW double counting = 19074.06055475 -18929.73866105
entropy T*S EENTRO = 0.05048471
eigenvalues EBANDS = -2216.46196157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24684362 eV
energy without entropy = -383.29732834 energy(sigma->0) = -383.26367186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2143478E-01 (-0.6763553E-02)
number of electron 184.0000135 magnetization
augmentation part 6.1461265 magnetization
Broyden mixing:
rms(total) = 0.90146E-01 rms(broyden)= 0.89941E-01
rms(prec ) = 0.10266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.0397 2.0397 1.0837 1.0837 0.7274 0.7274 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20902.09661622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54401029
PAW double counting = 19056.21871176 -18911.83342514
entropy T*S EENTRO = 0.05116154
eigenvalues EBANDS = -2199.65352598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22540885 eV
energy without entropy = -383.27657039 energy(sigma->0) = -383.24246269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1704389E-01 (-0.2563217E-02)
number of electron 184.0000136 magnetization
augmentation part 6.1420406 magnetization
Broyden mixing:
rms(total) = 0.52827E-01 rms(broyden)= 0.52593E-01
rms(prec ) = 0.65616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.2830 2.2830 1.0823 1.0823 0.8432 0.8432 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20911.75434743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71385075
PAW double counting = 19051.69639677 -18907.28983041
entropy T*S EENTRO = 0.05346420
eigenvalues EBANDS = -2190.17217375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20836496 eV
energy without entropy = -383.26182916 energy(sigma->0) = -383.22618636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5848256E-02 (-0.3960252E-02)
number of electron 184.0000135 magnetization
augmentation part 6.1382702 magnetization
Broyden mixing:
rms(total) = 0.55138E-01 rms(broyden)= 0.54981E-01
rms(prec ) = 0.65069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.4475 2.4475 1.0730 1.0730 0.9142 0.9142 0.6209 0.3649 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20923.99488119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91646956
PAW double counting = 19044.74426090 -18900.31484158
entropy T*S EENTRO = 0.04887858
eigenvalues EBANDS = -2178.14667789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20251670 eV
energy without entropy = -383.25139528 energy(sigma->0) = -383.21880956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2055006E-02 (-0.1896472E-02)
number of electron 184.0000136 magnetization
augmentation part 6.1389214 magnetization
Broyden mixing:
rms(total) = 0.40050E-01 rms(broyden)= 0.39879E-01
rms(prec ) = 0.48180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.7450 2.7450 1.1557 1.1557 0.9738 0.9320 0.9320 0.3511 0.3511 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20932.33049904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02756856
PAW double counting = 19030.86497792 -18886.42087030
entropy T*S EENTRO = 0.05153387
eigenvalues EBANDS = -2169.93744760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20046169 eV
energy without entropy = -383.25199556 energy(sigma->0) = -383.21763965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1344440E-02 (-0.1139142E-02)
number of electron 184.0000135 magnetization
augmentation part 6.1361323 magnetization
Broyden mixing:
rms(total) = 0.19271E-01 rms(broyden)= 0.19176E-01
rms(prec ) = 0.25475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
3.2779 2.4969 1.1810 1.1810 1.1439 0.9331 0.9331 0.8248 0.3630 0.3630
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20944.21375462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17603533
PAW double counting = 19012.63278890 -18868.17148481
entropy T*S EENTRO = 0.04943353
eigenvalues EBANDS = -2158.21909937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20180613 eV
energy without entropy = -383.25123966 energy(sigma->0) = -383.21828398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7435652E-02 (-0.3929004E-03)
number of electron 184.0000135 magnetization
augmentation part 6.1352755 magnetization
Broyden mixing:
rms(total) = 0.17428E-01 rms(broyden)= 0.17405E-01
rms(prec ) = 0.21834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
3.6624 2.5025 1.3527 1.3527 0.9577 0.9577 1.0470 1.0470 0.7476 0.3511
0.3511 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20951.57465115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24757107
PAW double counting = 19005.12961665 -18860.66464436
entropy T*S EENTRO = 0.04918003
eigenvalues EBANDS = -2150.94058894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20924179 eV
energy without entropy = -383.25842182 energy(sigma->0) = -383.22563513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1147928E-01 (-0.2483829E-03)
number of electron 184.0000135 magnetization
augmentation part 6.1351473 magnetization
Broyden mixing:
rms(total) = 0.93125E-02 rms(broyden)= 0.92636E-02
rms(prec ) = 0.12122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
4.7066 2.4225 2.3387 0.9296 0.9296 1.1112 1.1112 1.0617 1.0050 0.7170
0.3539 0.3539 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20959.53592091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28947918
PAW double counting = 18989.40544177 -18844.93501919
entropy T*S EENTRO = 0.04982037
eigenvalues EBANDS = -2143.03879719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22072107 eV
energy without entropy = -383.27054144 energy(sigma->0) = -383.23732786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9293786E-02 (-0.1923319E-03)
number of electron 184.0000136 magnetization
augmentation part 6.1356245 magnetization
Broyden mixing:
rms(total) = 0.51245E-02 rms(broyden)= 0.51075E-02
rms(prec ) = 0.66233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
5.4297 2.5117 2.5117 1.1613 1.1613 1.1057 0.9848 0.9848 0.8984 0.8984
0.7432 0.3539 0.3539 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20965.60156246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31917663
PAW double counting = 18984.53276442 -18840.06069733
entropy T*S EENTRO = 0.04989489
eigenvalues EBANDS = -2137.01386590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23001486 eV
energy without entropy = -383.27990974 energy(sigma->0) = -383.24664648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6566169E-02 (-0.7896213E-04)
number of electron 184.0000136 magnetization
augmentation part 6.1355298 magnetization
Broyden mixing:
rms(total) = 0.45350E-02 rms(broyden)= 0.45323E-02
rms(prec ) = 0.54365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
5.6507 2.5511 2.5511 1.2687 1.2687 1.0911 1.0265 1.0265 0.9098 0.9098
0.6896 0.6896 0.3539 0.3539 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20967.64935937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32303442
PAW double counting = 18986.55038066 -18842.07893488
entropy T*S EENTRO = 0.04988977
eigenvalues EBANDS = -2134.97586652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23658103 eV
energy without entropy = -383.28647080 energy(sigma->0) = -383.25321095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4160136E-02 (-0.1746368E-04)
number of electron 184.0000136 magnetization
augmentation part 6.1352705 magnetization
Broyden mixing:
rms(total) = 0.40201E-02 rms(broyden)= 0.40155E-02
rms(prec ) = 0.48205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
6.5104 3.0392 2.3853 1.6992 1.3319 1.3319 1.0525 1.0525 0.9317 0.9317
0.8717 0.7683 0.7683 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20968.38396950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32130210
PAW double counting = 18991.65880305 -18847.18750156
entropy T*S EENTRO = 0.05002160
eigenvalues EBANDS = -2134.24367177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24074116 eV
energy without entropy = -383.29076277 energy(sigma->0) = -383.25741503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5946980E-02 (-0.3567152E-04)
number of electron 184.0000136 magnetization
augmentation part 6.1351818 magnetization
Broyden mixing:
rms(total) = 0.14357E-02 rms(broyden)= 0.14288E-02
rms(prec ) = 0.19316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
7.1915 3.4095 2.3177 2.3177 1.1850 1.1850 1.0630 1.0630 0.9364 0.9364
1.1174 0.9627 0.7255 0.7255 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20969.46616880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31270737
PAW double counting = 18996.34261830 -18851.87032771
entropy T*S EENTRO = 0.04984334
eigenvalues EBANDS = -2133.15963556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24668814 eV
energy without entropy = -383.29653148 energy(sigma->0) = -383.26330259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2674619E-02 (-0.1390301E-04)
number of electron 184.0000136 magnetization
augmentation part 6.1351474 magnetization
Broyden mixing:
rms(total) = 0.20177E-02 rms(broyden)= 0.20129E-02
rms(prec ) = 0.22919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
7.4601 3.7009 2.3728 2.3728 1.3528 1.3528 1.0492 1.0492 1.0726 1.0726
0.9229 0.9229 0.8761 0.7630 0.7061 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20969.81043344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30846218
PAW double counting = 18997.62480060 -18853.15222869
entropy T*S EENTRO = 0.04981534
eigenvalues EBANDS = -2132.81405365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24936276 eV
energy without entropy = -383.29917810 energy(sigma->0) = -383.26596787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1357269E-02 (-0.5472308E-05)
number of electron 184.0000136 magnetization
augmentation part 6.1351301 magnetization
Broyden mixing:
rms(total) = 0.11125E-02 rms(broyden)= 0.11079E-02
rms(prec ) = 0.13544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
7.8353 4.3208 2.5234 2.5234 1.6252 1.3203 1.3203 1.0172 1.0172 0.9332
0.9332 1.0455 1.0455 0.8859 0.7247 0.7247 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20969.91268765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30569209
PAW double counting = 18997.10693456 -18852.63441985
entropy T*S EENTRO = 0.04991082
eigenvalues EBANDS = -2132.71042491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25072003 eV
energy without entropy = -383.30063085 energy(sigma->0) = -383.26735697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9906642E-03 (-0.5464966E-05)
number of electron 184.0000136 magnetization
augmentation part 6.1350483 magnetization
Broyden mixing:
rms(total) = 0.87201E-03 rms(broyden)= 0.86925E-03
rms(prec ) = 0.97572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
7.9969 4.6940 2.5948 2.5948 1.8571 1.3143 1.3143 1.0150 1.0150 1.0748
1.0748 0.9135 0.9135 0.8464 0.8464 0.7265 0.7265 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20969.99545953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30469618
PAW double counting = 18996.70379160 -18852.23139749
entropy T*S EENTRO = 0.04986305
eigenvalues EBANDS = -2132.62747942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25171069 eV
energy without entropy = -383.30157374 energy(sigma->0) = -383.26833171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2631935E-03 (-0.6346448E-06)
number of electron 184.0000135 magnetization
augmentation part 6.1350304 magnetization
Broyden mixing:
rms(total) = 0.65759E-03 rms(broyden)= 0.65500E-03
rms(prec ) = 0.74927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
8.3442 5.0499 2.6864 2.6864 2.0126 1.3378 1.3378 1.0868 1.0868 1.0999
1.0999 0.9246 0.9246 1.0222 1.0222 0.8865 0.7291 0.7291 0.3540 0.3540
0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.01500768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30434909
PAW double counting = 18996.42613779 -18851.95373116
entropy T*S EENTRO = 0.04980921
eigenvalues EBANDS = -2132.60780604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25197389 eV
energy without entropy = -383.30178310 energy(sigma->0) = -383.26857696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2162007E-03 (-0.1087197E-05)
number of electron 184.0000135 magnetization
augmentation part 6.1350922 magnetization
Broyden mixing:
rms(total) = 0.54228E-03 rms(broyden)= 0.54115E-03
rms(prec ) = 0.60629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
8.4187 5.3861 2.7943 2.4891 1.9408 1.9408 1.2221 1.0138 1.0138 1.1100
1.1100 1.0296 1.0296 0.9299 0.9299 0.8929 0.8929 0.7219 0.7219 0.3540
0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.03897384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30387774
PAW double counting = 18996.15771287 -18851.68520409
entropy T*S EENTRO = 0.04981084
eigenvalues EBANDS = -2132.58368852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25219009 eV
energy without entropy = -383.30200093 energy(sigma->0) = -383.26879370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5718373E-04 (-0.1851467E-06)
number of electron 184.0000136 magnetization
augmentation part 6.1350730 magnetization
Broyden mixing:
rms(total) = 0.29198E-03 rms(broyden)= 0.29155E-03
rms(prec ) = 0.33250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
8.5105 5.5130 2.8086 2.6757 2.0003 2.0003 1.1964 1.1964 1.3087 1.3087
0.9907 0.9907 0.9291 0.9291 1.0127 1.0127 0.8777 0.8777 0.7315 0.7315
0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.04843081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30403980
PAW double counting = 18996.44482182 -18851.97243289
entropy T*S EENTRO = 0.04982752
eigenvalues EBANDS = -2132.57434762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25224727 eV
energy without entropy = -383.30207480 energy(sigma->0) = -383.26885645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7560649E-04 (-0.2741877E-06)
number of electron 184.0000136 magnetization
augmentation part 6.1350508 magnetization
Broyden mixing:
rms(total) = 0.15364E-03 rms(broyden)= 0.15212E-03
rms(prec ) = 0.18037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.5180 5.8924 3.2374 2.5776 2.0013 2.0013 1.4363 1.4363 1.1555 1.1555
1.0173 1.0173 0.9284 0.9284 1.1061 1.0067 1.0067 0.9243 0.9243 0.7273
0.7273 0.3540 0.3540 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.05899005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30396352
PAW double counting = 18996.23116745 -18851.75880621
entropy T*S EENTRO = 0.04984401
eigenvalues EBANDS = -2132.56377651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25232288 eV
energy without entropy = -383.30216689 energy(sigma->0) = -383.26893755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4148525E-04 (-0.1413527E-06)
number of electron 184.0000136 magnetization
augmentation part 6.1350644 magnetization
Broyden mixing:
rms(total) = 0.12426E-03 rms(broyden)= 0.12419E-03
rms(prec ) = 0.14104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
8.6387 6.1463 3.7044 2.5275 2.3800 1.7323 1.7323 1.1943 1.1943 1.3062
1.3062 0.9835 0.9835 0.9246 0.9246 1.0078 1.0078 0.3100 0.3540 0.3540
0.9988 0.8657 0.8657 0.7257 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.06489767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30392355
PAW double counting = 18996.11870576 -18851.64628982
entropy T*S EENTRO = 0.04984282
eigenvalues EBANDS = -2132.55792390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25236436 eV
energy without entropy = -383.30220718 energy(sigma->0) = -383.26897864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2114945E-04 (-0.7216202E-07)
number of electron 184.0000136 magnetization
augmentation part 6.1350677 magnetization
Broyden mixing:
rms(total) = 0.97477E-04 rms(broyden)= 0.97421E-04
rms(prec ) = 0.11053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
8.7144 6.4740 4.1137 2.5719 2.5719 1.7557 1.4878 1.4878 1.2186 1.2186
1.3314 1.3314 1.0129 1.0129 0.9275 0.9275 1.0327 1.0327 0.3100 0.3540
0.3540 0.9103 0.9103 0.8640 0.7279 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.07391988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30403919
PAW double counting = 18996.13391056 -18851.66148925
entropy T*S EENTRO = 0.04984171
eigenvalues EBANDS = -2132.54904276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25238551 eV
energy without entropy = -383.30222722 energy(sigma->0) = -383.26899942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1274519E-04 (-0.5769573E-07)
number of electron 184.0000136 magnetization
augmentation part 6.1350669 magnetization
Broyden mixing:
rms(total) = 0.61937E-04 rms(broyden)= 0.61780E-04
rms(prec ) = 0.68081E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
8.8222 6.7431 4.4909 2.6212 2.6212 2.0661 2.0661 1.2101 1.2101 1.2433
1.2433 0.3100 0.3540 0.3540 1.0048 1.0048 0.9266 0.9266 1.1834 1.0445
1.0445 1.0602 1.0602 0.8832 0.8832 0.7272 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.07954670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30409750
PAW double counting = 18996.19598612 -18851.72357153
entropy T*S EENTRO = 0.04983726
eigenvalues EBANDS = -2132.54347581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25239826 eV
energy without entropy = -383.30223552 energy(sigma->0) = -383.26901068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7707768E-05 (-0.2747947E-07)
number of electron 184.0000136 magnetization
augmentation part 6.1350669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.30256931
-Hartree energ DENC = -20970.08242068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30410352
PAW double counting = 18996.21120355 -18851.73878955
entropy T*S EENTRO = 0.04983916
eigenvalues EBANDS = -2132.54061688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25240597 eV
energy without entropy = -383.30224513 energy(sigma->0) = -383.26901902
--------------------------------------------------------------------------------------------------------
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 -57.5380 2 -57.3815 3 -57.9430 4 -57.6423 5 -57.5346
6 -58.0530 7 -93.0128 8 -93.4721 9 -92.9582 10 -92.7320
11 -92.7908 12 -93.1359 13 -93.6130 14 -93.1808 15 -92.8237
16 -92.8775 17 -79.3257 18 -79.6358 19 -80.4011 20 -80.2058
21 -79.5628 22 -79.8675 23 -80.5164 24 -80.3066 25 -71.9651
26 -72.2873 27 -72.0942 28 -72.0058 29 -72.2473 30 -72.3398
31 -41.6730 32 -41.5738 33 -43.3946 34 -41.1868 35 -41.1409
36 -41.2447 37 -41.7410 38 -41.7746 39 -41.7067 40 -44.7068
41 -44.6543 42 -39.6359 43 -39.7321 44 -39.6594 45 -39.8002
46 -39.6941 47 -39.8310 48 -42.9812 49 -42.9771 50 -42.4065
51 -42.7520 52 -41.8384 53 -41.7512 54 -43.5546 55 -41.4407
56 -41.3649 57 -41.4449 58 -41.8350 59 -41.8581 60 -41.7990
61 -44.8423 62 -44.7874 63 -39.8971 64 -39.8695 65 -39.8474
66 -39.7654 67 -39.8523 68 -39.8380 69 -42.9717 70 -43.0094
71 -43.0695 72 -43.0450
E-fermi : -5.2437 XC(G=0): -1.0284 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0835 2.00000
2 -24.9722 2.00000
3 -24.5464 2.00000
4 -24.4137 2.00000
5 -24.2018 2.00000
6 -24.0061 2.00000
7 -23.6859 2.00000
8 -23.4806 2.00000
9 -20.5564 2.00000
10 -20.5271 2.00000
11 -20.3742 2.00000
12 -20.2837 2.00000
13 -19.6208 2.00000
14 -19.4920 2.00000
15 -17.3601 2.00000
16 -17.2001 2.00000
17 -16.8824 2.00000
18 -16.6710 2.00000
19 -16.4402 2.00000
20 -16.2451 2.00000
21 -13.7498 2.00000
22 -13.5623 2.00000
23 -13.4185 2.00000
24 -13.1828 2.00000
25 -12.8058 2.00000
26 -12.7956 2.00000
27 -12.5754 2.00000
28 -12.4812 2.00000
29 -12.2903 2.00000
30 -12.0609 2.00000
31 -11.7387 2.00000
32 -11.5375 2.00000
33 -11.4628 2.00000
34 -11.3974 2.00000
35 -11.3685 2.00000
36 -10.8892 2.00000
37 -10.5940 2.00000
38 -10.5094 2.00000
39 -10.3126 2.00000
40 -10.1540 2.00000
41 -10.0508 2.00000
42 -9.9027 2.00000
43 -9.8838 2.00000
44 -9.7598 2.00000
45 -9.7208 2.00000
46 -9.6464 2.00000
47 -9.5400 2.00000
48 -9.5313 2.00000
49 -9.4549 2.00000
50 -9.3755 2.00000
51 -9.2621 2.00000
52 -9.2317 2.00000
53 -9.1002 2.00000
54 -9.0647 2.00000
55 -9.0415 2.00000
56 -8.8885 2.00000
57 -8.8528 2.00000
58 -8.6889 2.00000
59 -8.6429 2.00000
60 -8.6176 2.00000
61 -8.4961 2.00000
62 -8.4050 2.00000
63 -8.2208 2.00000
64 -8.1687 2.00000
65 -8.1567 2.00000
66 -8.0356 2.00000
67 -7.9145 2.00000
68 -7.8797 2.00000
69 -7.8619 2.00000
70 -7.7536 2.00000
71 -7.5456 2.00000
72 -7.4807 2.00000
73 -7.4558 2.00000
74 -7.3274 2.00000
75 -7.2265 2.00000
76 -7.1212 2.00000
77 -7.0868 2.00000
78 -6.9804 2.00000
79 -6.8935 2.00000
80 -6.8157 2.00000
81 -6.8028 2.00000
82 -6.6757 2.00000
83 -6.6714 2.00000
84 -6.5039 2.00000
85 -6.1378 2.00000
86 -6.0586 2.00000
87 -5.8898 2.00005
88 -5.8277 2.00029
89 -5.4661 2.06640
90 -5.4295 2.03223
91 -5.4102 1.99585
92 -5.3796 1.90518
93 -0.8366 -0.00000
94 -0.7444 -0.00000
95 -0.4089 -0.00000
96 -0.3188 -0.00000
97 -0.2094 -0.00000
98 -0.1102 -0.00000
99 -0.0349 -0.00000
100 -0.0186 -0.00000
101 0.1599 0.00000
102 0.2392 0.00000
103 0.2499 0.00000
104 0.3382 0.00000
105 0.3896 0.00000
106 0.3995 0.00000
107 0.5022 0.00000
108 0.5261 0.00000
109 0.5446 0.00000
110 0.6169 0.00000
111 0.6272 0.00000
112 0.6674 0.00000
113 0.6926 0.00000
114 0.7093 0.00000
115 0.7646 0.00000
116 0.7871 0.00000
117 0.8038 0.00000
118 0.8249 0.00000
119 0.8444 0.00000
120 0.8714 0.00000
121 0.9055 0.00000
122 0.9206 0.00000
123 0.9595 0.00000
124 1.0476 0.00000
125 1.0744 0.00000
126 1.0798 0.00000
127 1.1084 0.00000
128 1.1131 0.00000
129 1.1506 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 -0.014 0.004
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 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.096 0.198 -0.035 0.014 0.031 -0.006
-3.083 1.335 -0.073 -0.157 0.034 -0.008 -0.017 0.004
0.096 -0.073 1.592 -0.000 -0.006 0.138 -0.003 0.006
0.198 -0.157 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.034 -0.006 0.002 1.605 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 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 0.125 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 4875.88581 4175.81271 5560.59123 636.75906 -467.97639 1275.00729
Hartree 6857.20103 6298.91542 7813.96601 557.10691 -401.30056 1246.57825
E(xc) -723.87884 -724.21637 -724.07427 0.20727 -0.32012 -0.11756
Local -13721.14694-12465.07043-15345.54910 -1190.04534 849.48363 -2525.48323
n-local -64.92508 -61.45584 -63.05373 -0.90681 0.63793 -2.45870
augment 10.78063 10.16702 9.95630 -0.28731 1.35645 0.03786
Kinetic 2745.59286 2742.49867 2723.61053 -1.88991 18.73191 7.35122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7277765 -10.5860851 -11.7902867 0.9438598 0.6128465 0.9151268
in kB -1.3756965 -1.8845317 -2.0989033 0.1680256 0.1090988 0.1629106
external PRESSURE = -1.7863772 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
-----------------------------------------------------------------------------------------------
0.998E+02 -.320E+02 -.106E+03 -.987E+02 0.307E+02 0.103E+03 -.110E+01 0.129E+01 0.329E+01 0.328E-04 -.200E-04 0.430E-04
0.589E+02 0.183E+03 0.269E+02 -.586E+02 -.180E+03 -.266E+02 -.349E+00 -.311E+01 -.292E+00 0.553E-04 0.238E-05 0.153E-04
0.155E+03 0.113E+03 0.252E+02 -.153E+03 -.110E+03 -.250E+02 -.172E+01 -.255E+01 -.253E+00 0.412E-04 0.208E-04 0.212E-04
-.141E+03 -.315E+02 -.101E+03 0.139E+03 0.320E+02 0.983E+02 0.243E+01 -.384E+00 0.264E+01 -.375E-04 0.139E-04 -.470E-04
0.742E+02 -.662E+02 -.111E+03 -.712E+02 0.667E+02 0.111E+03 -.346E+01 -.831E+00 0.102E+00 -.570E-04 0.363E-04 -.538E-04
0.524E+02 -.151E+03 -.625E+02 -.503E+02 0.149E+03 0.613E+02 -.212E+01 0.165E+01 0.118E+01 -.185E-04 -.102E-03 0.440E-04
0.854E+02 0.548E+02 -.147E+01 -.877E+02 -.565E+02 -.194E-01 0.232E+01 0.178E+01 0.148E+01 0.225E-04 -.295E-04 -.442E-04
0.117E+03 0.239E+02 -.197E+02 -.117E+03 -.266E+02 0.215E+02 0.152E+00 0.276E+01 -.174E+01 -.197E-04 0.196E-04 0.830E-04
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0.495E+02 0.102E+03 0.883E+02 -.515E+02 -.102E+03 -.901E+02 0.177E+01 0.372E+00 0.147E+01 -.942E-04 0.101E-03 0.205E-04
0.736E+02 0.112E+03 -.102E+03 -.749E+02 -.113E+03 0.104E+03 0.154E+01 0.154E+00 -.181E+01 -.145E-03 -.303E-04 -.224E-03
-.815E+02 -.587E+02 0.264E+03 0.117E+03 0.543E+02 -.275E+03 -.356E+02 0.447E+01 0.108E+02 0.804E-04 -.589E-04 0.684E-04
0.821E+02 -.586E+02 -.105E+03 -.891E+02 0.560E+02 0.123E+03 0.682E+01 0.255E+01 -.175E+02 0.148E-03 -.444E-04 0.459E-04
0.664E+02 -.114E+03 0.243E+03 -.324E+02 0.106E+03 -.242E+03 -.340E+02 0.828E+01 -.151E+01 0.358E-04 -.850E-04 0.407E-04
0.237E+03 -.228E+03 -.543E+02 -.221E+03 0.261E+03 0.464E+02 -.159E+02 -.331E+02 0.797E+01 0.987E-04 -.460E-04 0.782E-04
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-.310E+03 -.175E+03 -.243E+02 0.336E+03 0.162E+03 0.492E+00 -.265E+02 0.136E+02 0.237E+02 -.765E-04 -.187E-03 -.300E-04
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0.980E+02 0.423E+02 -.205E+03 -.969E+02 -.578E+02 0.209E+03 -.964E+00 0.155E+02 -.359E+01 -.212E-05 -.174E-04 -.440E-04
0.590E+01 -.138E+03 0.935E+02 -.232E+02 0.142E+03 -.106E+03 0.187E+02 -.429E+01 0.121E+02 -.158E-03 -.176E-04 -.361E-04
-.435E+02 0.129E+03 0.147E+01 0.427E+02 -.130E+03 -.107E+01 0.883E+00 0.720E+00 -.253E+00 -.258E-04 0.603E-05 -.198E-03
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-.726E+02 0.184E+03 0.102E+03 0.583E+02 -.185E+03 -.108E+03 0.143E+02 0.147E+01 0.648E+01 -.768E-05 0.130E-03 0.656E-04
0.443E+02 0.277E+02 -.720E+02 -.460E+02 -.304E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 0.382E-05 0.125E-05 0.150E-04
0.928E+01 -.741E+02 -.424E+02 -.813E+01 0.789E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 0.422E-05 -.736E-05 0.138E-04
0.452E+02 -.488E+02 0.774E+02 -.513E+02 0.524E+02 -.813E+02 0.606E+01 -.360E+01 0.393E+01 0.460E-04 -.275E-04 0.219E-04
0.270E+02 0.636E+02 -.494E+02 -.278E+02 -.659E+02 0.543E+02 0.729E+00 0.234E+01 -.481E+01 0.179E-04 0.492E-05 -.728E-05
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0.499E+02 0.582E+02 0.412E+02 -.537E+02 -.599E+02 -.445E+02 0.387E+01 0.169E+01 0.328E+01 0.232E-04 0.147E-05 0.965E-05
0.721E+02 0.140E+02 0.469E+02 -.760E+02 -.134E+02 -.506E+02 0.387E+01 -.595E+00 0.366E+01 -.281E-06 0.441E-05 -.730E-05
0.570E+02 0.403E+02 -.476E+02 -.593E+02 -.421E+02 0.520E+02 0.228E+01 0.175E+01 -.450E+01 0.270E-05 0.433E-05 0.211E-04
0.350E+01 0.679E+02 0.277E+02 -.279E+00 -.719E+02 -.294E+02 -.323E+01 0.396E+01 0.174E+01 0.166E-04 -.199E-05 -.117E-05
0.651E+02 -.600E+02 0.928E+02 -.697E+02 0.639E+02 -.984E+02 0.460E+01 -.396E+01 0.560E+01 -.169E-04 0.678E-05 -.266E-04
0.114E+03 0.477E+00 -.448E+02 -.121E+03 -.236E+01 0.481E+02 0.736E+01 0.187E+01 -.333E+01 0.517E-04 0.639E-05 -.403E-06
-.950E+01 -.348E+02 0.497E+02 0.105E+02 0.357E+02 -.526E+02 -.109E+01 -.893E+00 0.289E+01 0.161E-04 -.594E-05 0.237E-04
0.932E+01 -.630E+02 -.282E+02 -.936E+01 0.655E+02 0.302E+02 0.456E-01 -.246E+01 -.190E+01 0.143E-04 -.222E-04 0.385E-05
-.128E+02 0.376E+02 -.961E+01 0.144E+02 -.393E+02 0.112E+02 -.158E+01 0.187E+01 -.167E+01 -.281E-04 0.103E-04 -.117E-04
-.689E+01 0.257E+02 0.563E+02 0.701E+01 -.268E+02 -.595E+02 -.279E+00 0.845E+00 0.301E+01 -.117E-04 0.144E-04 0.199E-04
0.267E+02 0.602E+02 -.199E+01 -.286E+02 -.623E+02 0.786E+00 0.193E+01 0.204E+01 0.127E+01 0.119E-04 0.237E-04 0.126E-04
-.163E+02 0.437E+02 -.321E+02 0.188E+02 -.451E+02 0.333E+02 -.249E+01 0.145E+01 -.119E+01 -.345E-04 0.261E-04 -.208E-04
0.864E+02 -.195E+02 -.260E+02 -.933E+02 0.219E+02 0.247E+02 0.676E+01 -.230E+01 0.120E+01 0.835E-04 -.235E-04 0.102E-04
-.183E+02 -.440E+02 -.784E+02 0.216E+02 0.482E+02 0.831E+02 -.336E+01 -.428E+01 -.466E+01 -.436E-04 -.437E-04 -.663E-04
-.503E+02 -.295E+02 0.550E+02 0.548E+02 0.306E+02 -.577E+02 -.555E+01 -.117E+01 0.302E+01 -.604E-04 -.840E-05 0.147E-04
0.166E+01 -.565E+02 -.604E+02 -.117E+01 0.596E+02 0.669E+02 -.529E+00 -.304E+01 -.638E+01 -.283E-04 -.265E-04 -.486E-04
-.207E+02 -.107E+02 -.859E+02 0.200E+02 0.108E+02 0.912E+02 0.813E+00 -.103E-01 -.521E+01 -.875E-05 0.111E-04 -.857E-05
-.954E+02 0.157E+02 -.710E+01 0.101E+03 -.174E+02 0.630E+01 -.498E+01 0.179E+01 0.849E+00 -.165E-04 0.568E-05 -.124E-04
-.392E+02 -.596E+02 0.785E+02 0.423E+02 0.659E+02 -.816E+02 -.326E+01 -.647E+01 0.324E+01 -.715E-05 -.139E-04 -.448E-05
0.137E+02 -.714E+01 -.835E+02 -.137E+02 0.644E+01 0.887E+02 0.259E+00 0.789E+00 -.534E+01 -.190E-04 0.192E-04 -.111E-04
0.379E+02 0.300E+02 0.240E+01 -.407E+02 -.341E+02 -.445E+01 0.233E+01 0.424E+01 0.221E+01 -.186E-04 0.155E-04 -.131E-04
0.441E+02 -.626E+02 -.718E+01 -.467E+02 0.668E+02 0.592E+01 0.260E+01 -.444E+01 0.134E+01 -.957E-05 -.808E-05 -.283E-05
0.110E+02 -.821E+02 0.142E+02 -.112E+02 0.870E+02 -.163E+02 0.191E+00 -.491E+01 0.215E+01 -.624E-05 -.170E-04 0.612E-05
0.395E+01 -.360E+02 -.734E+02 -.372E+01 0.365E+02 0.787E+02 -.215E+00 -.564E+00 -.532E+01 -.572E-05 -.155E-04 0.348E-04
0.619E+02 -.154E+02 -.137E+00 -.667E+02 0.131E+02 -.970E+00 0.476E+01 0.231E+01 0.110E+01 -.151E-04 -.259E-04 0.486E-05
-.358E+02 -.885E+02 0.876E+02 0.379E+02 0.947E+02 -.927E+02 -.205E+01 -.624E+01 0.510E+01 -.503E-05 -.369E-04 -.804E-05
-.374E+02 -.901E+02 -.722E+02 0.377E+02 0.962E+02 0.781E+02 -.306E+00 -.603E+01 -.584E+01 -.960E-05 -.374E-04 -.154E-05
-.470E+02 0.150E+02 0.517E+02 0.476E+02 -.151E+02 -.546E+02 -.696E+00 0.137E+00 0.295E+01 0.976E-05 0.689E-05 -.875E-05
-.721E+02 0.260E+02 -.191E+02 0.746E+02 -.268E+02 0.208E+02 -.245E+01 0.817E+00 -.171E+01 0.216E-04 -.505E-05 -.327E-04
0.365E+02 0.448E+02 0.233E+00 -.392E+02 -.461E+02 0.759E+00 0.264E+01 0.132E+01 -.971E+00 -.271E-04 0.112E-04 -.413E-05
0.596E+01 0.167E+01 0.529E+02 -.649E+01 0.545E-01 -.553E+02 0.547E+00 -.177E+01 0.246E+01 -.154E-04 0.164E-04 0.530E-05
0.353E+02 -.215E+01 -.292E+02 -.377E+02 0.420E+01 0.294E+02 0.234E+01 -.202E+01 -.284E+00 -.413E-04 0.145E-04 -.340E-04
0.172E+02 0.579E+02 -.254E+02 -.182E+02 -.607E+02 0.258E+02 0.105E+01 0.285E+01 -.418E+00 -.248E-04 -.169E-04 -.375E-04
-.278E+02 -.572E+02 -.567E+02 0.289E+02 0.640E+02 0.585E+02 -.118E+01 -.685E+01 -.179E+01 0.922E-05 0.844E-04 0.345E-05
-.760E+02 0.578E+02 -.464E+02 0.817E+02 -.620E+02 0.480E+02 -.566E+01 0.419E+01 -.164E+01 0.671E-04 -.461E-04 -.718E-05
-.711E+02 0.113E+02 0.647E+02 0.764E+02 -.972E+01 -.695E+02 -.522E+01 -.160E+01 0.476E+01 0.374E-04 0.339E-04 -.202E-04
-.353E+02 0.835E+02 -.326E+02 0.372E+02 -.888E+02 0.368E+02 -.193E+01 0.537E+01 -.427E+01 0.924E-05 -.135E-04 0.354E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.530E+02 -.346E+02 0.682E-12 -.568E-13 0.178E-12 -.306E+02 0.530E+02 0.346E+02 -.170E-03 -.234E-03 -.806E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40979 10.54563 4.84733 0.009547 -0.030598 -0.000512
7.96460 7.93579 4.12557 -0.006134 -0.031045 0.008881
4.06247 9.11482 3.37201 -0.007171 -0.007257 -0.005715
19.47402 12.79796 7.33274 0.182371 0.047216 0.041250
16.67997 11.65716 7.54098 -0.451049 -0.284791 -0.320554
17.90443 15.51960 7.33421 0.024884 -0.033069 -0.022761
8.02234 9.79901 4.22671 0.067311 -0.003322 -0.011478
5.01030 10.70780 3.63490 -0.002334 -0.011176 0.056802
10.75996 10.79180 5.37032 -0.098798 0.002606 -0.128621
13.35670 9.46253 5.27928 0.323724 0.326964 0.270570
11.19103 8.43812 7.24431 -0.041707 -0.065631 -0.138631
18.30090 11.52611 6.67547 -0.039400 0.022930 -0.225244
19.34144 14.52070 6.65584 0.028367 0.029068 0.006719
19.12991 8.44442 6.57146 0.100626 -0.027813 -0.160854
17.18374 6.41372 5.51423 -0.187313 0.064473 -0.276425
17.01162 7.33324 8.42283 0.245649 -0.129826 0.222003
8.39735 10.43426 2.74679 0.036524 0.003727 0.006930
9.21515 10.21964 5.29198 -0.152958 -0.008712 0.002272
5.73611 11.23813 2.22329 -0.036246 0.044356 -0.091667
3.94790 11.91810 4.05753 -0.089540 0.066715 0.023877
18.07644 11.68531 5.03354 0.120456 0.093529 0.167001
18.84224 10.00597 6.98335 0.108280 -0.020252 0.055065
19.20054 14.29246 5.00123 0.032851 0.011670 0.037675
20.76524 15.35448 6.88707 -0.002309 -0.024587 -0.128880
11.77651 9.51376 5.98679 -0.124040 -0.119963 -0.006635
10.31719 9.19626 8.52391 0.105269 0.021082 0.022974
13.80909 11.15101 5.21656 1.381699 -0.109271 -0.280674
17.76633 7.40040 6.83409 0.033277 0.124510 0.145423
18.08998 7.71006 9.71948 -0.182065 0.097756 -0.091680
18.21145 5.15451 4.93096 -0.013126 -0.084413 0.162520
6.06188 9.97314 5.72410 -0.006110 0.015135 0.018748
6.65130 11.56199 5.20628 -0.017965 -0.004505 0.000152
7.64623 10.86580 2.29037 -0.026168 -0.005811 0.000292
7.80750 7.46856 5.10800 -0.018505 0.001216 0.045062
8.91439 7.54980 3.72573 0.006412 0.014551 -0.020581
7.16073 7.60009 3.45306 -0.003176 -0.008829 -0.012846
3.26731 9.24750 2.62166 0.006329 -0.021095 0.005137
3.59315 8.76718 4.30683 0.011690 0.005201 -0.024122
4.72869 8.31330 3.01866 -0.014261 -0.002128 -0.001844
5.17367 11.69733 1.57715 0.046570 -0.038573 0.056220
3.09421 11.67007 4.44411 0.031999 -0.010318 -0.013753
11.25119 11.18777 4.02755 -0.070416 0.000253 -0.068382
10.73590 11.96332 6.28858 0.006545 0.031735 0.057958
14.16544 8.51292 6.12887 -0.025974 0.117161 -0.123927
13.47475 9.04656 3.86162 -0.154765 -0.222963 -0.180507
10.25207 7.45251 6.63363 -0.008614 -0.022093 0.066361
12.38719 7.75834 7.81719 -0.019152 0.016660 0.022760
9.37400 9.53118 8.34949 -0.086039 0.010776 -0.017662
10.79663 9.81577 9.17455 0.000164 -0.020755 -0.003157
14.72654 11.32985 4.73270 -0.985555 -0.094834 0.316236
13.89729 11.57431 6.14115 -0.037836 0.120725 0.119338
19.30063 12.80785 8.42195 0.162668 0.063878 0.033456
20.49759 12.43877 7.15213 0.179523 0.088483 0.053455
18.49053 12.49392 4.65516 -0.131854 -0.115654 0.113726
16.64352 11.50336 8.62852 0.192877 0.085951 -0.058649
16.19069 10.78348 7.07397 -0.541063 0.157837 0.163613
16.14128 12.57879 7.26309 -0.047816 -0.171956 0.085753
17.87831 16.52738 6.89016 0.018107 -0.008995 0.012732
17.96415 15.63203 8.42877 0.018774 0.003263 -0.022606
16.94041 15.03934 7.10769 0.021036 -0.023049 -0.007634
19.44129 15.03580 4.42671 0.000375 0.021636 -0.024658
20.77192 16.04289 7.56468 0.020434 0.138272 0.102818
19.46926 8.34868 5.11146 -0.013739 -0.021429 0.104762
20.30737 8.04342 7.39140 0.005538 -0.064882 0.001813
15.92525 5.78382 6.00611 0.009097 -0.012928 0.020717
16.93203 7.27737 4.31944 0.018591 -0.045832 0.067138
15.89992 8.31545 8.55136 -0.036515 0.030936 -0.053878
16.51180 5.93545 8.61101 0.004081 0.080298 -0.035110
18.26695 8.68243 9.96289 0.005155 -0.069454 0.003137
18.89144 7.12701 9.93907 0.048699 -0.026387 -0.010072
18.95335 5.38288 4.27675 0.077636 0.014074 -0.073508
18.49784 4.39586 5.54877 -0.013424 0.029552 -0.058122
-----------------------------------------------------------------------------------
total drift: 0.004902 -0.011457 0.011802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2524059658 eV
energy without entropy= -383.3022451301 energy(sigma->0) = -383.26901902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.193
5 0.673 1.513 0.017 2.202
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.673 0.961 0.320 1.954
9 0.679 0.965 0.269 1.914
10 0.683 0.985 0.234 1.902
11 0.679 0.982 0.235 1.896
12 0.668 0.976 0.345 1.989
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.276 1.913
15 0.679 0.983 0.238 1.900
16 0.679 0.976 0.234 1.889
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.942 0.010 4.196
22 1.234 2.983 0.004 4.221
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.201 0.006 3.181
26 0.964 2.233 0.014 3.212
27 0.980 2.188 0.015 3.182
28 0.975 2.197 0.006 3.178
29 0.960 2.239 0.014 3.213
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
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 0.153 0.003 0.000 0.157
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
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 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 717.121
User time (sec): 645.775
System time (sec): 71.346
Elapsed time (sec): 719.229
Maximum memory used (kb): 1303568.
Average memory used (kb): N/A
Minor page faults: 385498
Major page faults: 0
Voluntary context switches: 12707