iterations/neb0_image01_iter16_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 01:35:22
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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202491890 0.529210260 0.305648130
0.254479300 0.399030990 0.256822690
0.124267790 0.457971190 0.206921680
0.657676850 0.636651980 0.507010670
0.561074520 0.578925330 0.508204810
0.607744930 0.773758820 0.506893960
0.256417310 0.492202690 0.263848850
0.155811710 0.537664430 0.224639340
0.347912070 0.541411120 0.339868900
0.437101110 0.476917650 0.340709330
0.362287250 0.424287950 0.464288130
0.618186160 0.572819380 0.459123840
0.655318240 0.723283640 0.462130440
0.648524180 0.420204060 0.455527500
0.583598720 0.318796710 0.385113760
0.578504760 0.364664090 0.580067420
0.269028740 0.525324130 0.166051100
0.296450650 0.512394970 0.334737690
0.180323000 0.563440600 0.130348750
0.120487520 0.598802960 0.251647690
0.615956720 0.581060720 0.349460990
0.637940460 0.498074240 0.483448940
0.651127580 0.712500220 0.351655040
0.702891190 0.764706480 0.477803540
0.382673360 0.478523990 0.381539400
0.333133390 0.462071150 0.549710790
0.459077290 0.556625480 0.346902970
0.603166510 0.368007040 0.473619140
0.613687590 0.383427750 0.667081690
0.618640270 0.256104070 0.347814640
0.190895790 0.500571240 0.364108200
0.210361740 0.580033240 0.329805530
0.243510520 0.545430870 0.135267680
0.249323130 0.376018190 0.322638390
0.286192830 0.379969080 0.230073940
0.227703130 0.381922040 0.212153030
0.097752010 0.464170940 0.156864620
0.108734230 0.440231570 0.269114010
0.146675480 0.418161930 0.183309240
0.161824590 0.586600440 0.087204810
0.092092890 0.586449330 0.277673200
0.364292570 0.561381220 0.250051290
0.346769910 0.600218790 0.400924830
0.461080230 0.424504190 0.393243450
0.439189540 0.459612290 0.243937880
0.330794510 0.375139580 0.424055180
0.401740190 0.390029980 0.503610680
0.301515770 0.478572280 0.538796230
0.349116800 0.492491460 0.593711380
0.481923660 0.571596280 0.300913770
0.464936140 0.578833740 0.406791910
0.653569280 0.638186510 0.580097350
0.691750130 0.617902160 0.494565610
0.628221460 0.623445230 0.327611130
0.561210770 0.568994140 0.580349080
0.538997970 0.541992600 0.476409120
0.546637520 0.628875000 0.497331800
0.606984180 0.824182010 0.477487210
0.609798700 0.779268410 0.579845780
0.575677590 0.749592350 0.491705970
0.659075940 0.749937680 0.313711410
0.703287760 0.799707000 0.522463320
0.660046690 0.415116440 0.358759090
0.687707200 0.399777030 0.510333020
0.541835240 0.286801060 0.417955080
0.575448040 0.361635330 0.305512110
0.541283130 0.414038380 0.586309060
0.561310880 0.295210700 0.591793680
0.620280830 0.432034670 0.681967700
0.640729130 0.354352800 0.680178600
0.643244080 0.267155450 0.303517060
0.628174620 0.218295230 0.389013910
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)
0.20249189 0.52921026 0.30564813
0.25447930 0.39903099 0.25682269
0.12426779 0.45797119 0.20692168
0.65767685 0.63665198 0.50701067
0.56107452 0.57892533 0.50820481
0.60774493 0.77375882 0.50689396
0.25641731 0.49220269 0.26384885
0.15581171 0.53766443 0.22463934
0.34791207 0.54141112 0.33986890
0.43710111 0.47691765 0.34070933
0.36228725 0.42428795 0.46428813
0.61818616 0.57281938 0.45912384
0.65531824 0.72328364 0.46213044
0.64852418 0.42020406 0.45552750
0.58359872 0.31879671 0.38511376
0.57850476 0.36466409 0.58006742
0.26902874 0.52532413 0.16605110
0.29645065 0.51239497 0.33473769
0.18032300 0.56344060 0.13034875
0.12048752 0.59880296 0.25164769
0.61595672 0.58106072 0.34946099
0.63794046 0.49807424 0.48344894
0.65112758 0.71250022 0.35165504
0.70289119 0.76470648 0.47780354
0.38267336 0.47852399 0.38153940
0.33313339 0.46207115 0.54971079
0.45907729 0.55662548 0.34690297
0.60316651 0.36800704 0.47361914
0.61368759 0.38342775 0.66708169
0.61864027 0.25610407 0.34781464
0.19089579 0.50057124 0.36410820
0.21036174 0.58003324 0.32980553
0.24351052 0.54543087 0.13526768
0.24932313 0.37601819 0.32263839
0.28619283 0.37996908 0.23007394
0.22770313 0.38192204 0.21215303
0.09775201 0.46417094 0.15686462
0.10873423 0.44023157 0.26911401
0.14667548 0.41816193 0.18330924
0.16182459 0.58660044 0.08720481
0.09209289 0.58644933 0.27767320
0.36429257 0.56138122 0.25005129
0.34676991 0.60021879 0.40092483
0.46108023 0.42450419 0.39324345
0.43918954 0.45961229 0.24393788
0.33079451 0.37513958 0.42405518
0.40174019 0.39002998 0.50361068
0.30151577 0.47857228 0.53879623
0.34911680 0.49249146 0.59371138
0.48192366 0.57159628 0.30091377
0.46493614 0.57883374 0.40679191
0.65356928 0.63818651 0.58009735
0.69175013 0.61790216 0.49456561
0.62822146 0.62344523 0.32761113
0.56121077 0.56899414 0.58034908
0.53899797 0.54199260 0.47640912
0.54663752 0.62887500 0.49733180
0.60698418 0.82418201 0.47748721
0.60979870 0.77926841 0.57984578
0.57567759 0.74959235 0.49170597
0.65907594 0.74993768 0.31371141
0.70328776 0.79970700 0.52246332
0.66004669 0.41511644 0.35875909
0.68770720 0.39977703 0.51033302
0.54183524 0.28680106 0.41795508
0.57544804 0.36163533 0.30551211
0.54128313 0.41403838 0.58630906
0.56131088 0.29521070 0.59179368
0.62028083 0.43203467 0.68196770
0.64072913 0.35435280 0.68017860
0.64324408 0.26715545 0.30351706
0.62817462 0.21829523 0.38901391
position of ions in cartesian coordinates (Angst):
6.07475670 10.58420520 4.58472195
7.63437900 7.98061980 3.85234035
3.72803370 9.15942380 3.10382520
19.73030550 12.73303960 7.60516005
16.83223560 11.57850660 7.62307215
18.23234790 15.47517640 7.60340940
7.69251930 9.84405380 3.95773275
4.67435130 10.75328860 3.36959010
10.43736210 10.82822240 5.09803350
13.11303330 9.53835300 5.11063995
10.86861750 8.48575900 6.96432195
18.54558480 11.45638760 6.88685760
19.65954720 14.46567280 6.93195660
19.45572540 8.40408120 6.83291250
17.50796160 6.37593420 5.77670640
17.35514280 7.29328180 8.70101130
8.07086220 10.50648260 2.49076650
8.89351950 10.24789940 5.02106535
5.40969000 11.26881200 1.95523125
3.61462560 11.97605920 3.77471535
18.47870160 11.62121440 5.24191485
19.13821380 9.96148480 7.25173410
19.53382740 14.25000440 5.27482560
21.08673570 15.29412960 7.16705310
11.48020080 9.57047980 5.72309100
9.99400170 9.24142300 8.24566185
13.77231870 11.13250960 5.20354455
18.09499530 7.36014080 7.10428710
18.41062770 7.66855500 10.00622535
18.55920810 5.12208140 5.21721960
5.72687370 10.01142480 5.46162300
6.31085220 11.60066480 4.94708295
7.30531560 10.90861740 2.02901520
7.47969390 7.52036380 4.83957585
8.58578490 7.59938160 3.45110910
6.83109390 7.63844080 3.18229545
2.93256030 9.28341880 2.35296930
3.26202690 8.80463140 4.03671015
4.40026440 8.36323860 2.74963860
4.85473770 11.73200880 1.30807215
2.76278670 11.72898660 4.16509800
10.92877710 11.22762440 3.75076935
10.40309730 12.00437580 6.01387245
13.83240690 8.49008380 5.89865175
13.17568620 9.19224580 3.65906820
9.92383530 7.50279160 6.36082770
12.05220570 7.80059960 7.55416020
9.04547310 9.57144560 8.08194345
10.47350400 9.84982920 8.90567070
14.45770980 11.43192560 4.51370655
13.94808420 11.57667480 6.10187865
19.60707840 12.76373020 8.70146025
20.75250390 12.35804320 7.41848415
18.84664380 12.46890460 4.91416695
16.83632310 11.37988280 8.70523620
16.16993910 10.83985200 7.14613680
16.39912560 12.57750000 7.45997700
18.20952540 16.48364020 7.16230815
18.29396100 15.58536820 8.69768670
17.27032770 14.99184700 7.37558955
19.77227820 14.99875360 4.70567115
21.09863280 15.99414000 7.83694980
19.80140070 8.30232880 5.38138635
20.63121600 7.99554060 7.65499530
16.25505720 5.73602120 6.26932620
17.26344120 7.23270660 4.58268165
16.23849390 8.28076760 8.79463590
16.83932640 5.90421400 8.87690520
18.60842490 8.64069340 10.22951550
19.22187390 7.08705600 10.20267900
19.29732240 5.34310900 4.55275590
18.84523860 4.36590460 5.83520865
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2377
Maximum index for augmentation-charges 1420 (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) : 0.1447295E+04 (-0.4419415E+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 = 13801.52738955
-Hartree energ DENC = -19320.09394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72903122
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02398997
eigenvalues EBANDS = -1103.74145121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.29496889 eV
energy without entropy = 1447.27097892 energy(sigma->0) = 1447.28697223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223117E+04 (-0.1145953E+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 = 13801.52738955
-Hartree energ DENC = -19320.09394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72903122
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03580571
eigenvalues EBANDS = -2326.87064002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17759581 eV
energy without entropy = 224.14179010 energy(sigma->0) = 224.16566057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872720E+03 (-0.5838373E+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 = 13801.52738955
-Hartree energ DENC = -19320.09394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72903122
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03465027
eigenvalues EBANDS = -2914.14152764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09444724 eV
energy without entropy = -363.12909751 energy(sigma->0) = -363.10599733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043107E+02 (-0.7015522E+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 = 13801.52738955
-Hartree energ DENC = -19320.09394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72903122
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916334
eigenvalues EBANDS = -2984.57711371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52552025 eV
energy without entropy = -433.56468358 energy(sigma->0) = -433.53857469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572147E+01 (-0.1569651E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2867691 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -19320.09394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72903122
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939551
eigenvalues EBANDS = -2986.14949275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09766711 eV
energy without entropy = -435.13706262 energy(sigma->0) = -435.11079895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599434E+02 (-0.1480832E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3927501 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -19748.96658283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04613601
PAW double counting = 10122.27415548 -9976.78374843
entropy T*S EENTRO = 0.04793939
eigenvalues EBANDS = -2531.49032298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10332821 eV
energy without entropy = -389.15126760 energy(sigma->0) = -389.11930801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475103E+01 (-0.1348487E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1000297 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -19891.81727045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26874703
PAW double counting = 15017.03217860 -14872.26275603
entropy T*S EENTRO = 0.02858205
eigenvalues EBANDS = -2392.64680131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62822497 eV
energy without entropy = -385.65680702 energy(sigma->0) = -385.63775232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477467E+01 (-0.2093473E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1968597 magnetization
Broyden mixing:
rms(total) = 0.43210E+00 rms(broyden)= 0.43203E+00
rms(prec ) = 0.45168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2749 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -19964.96550712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25921870
PAW double counting = 17234.05016414 -17089.49065723
entropy T*S EENTRO = 0.04081582
eigenvalues EBANDS = -2321.81388726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15075779 eV
energy without entropy = -384.19157361 energy(sigma->0) = -384.16436306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5437263E+00 (-0.1667702E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1678315 magnetization
Broyden mixing:
rms(total) = 0.13756E+00 rms(broyden)= 0.13740E+00
rms(prec ) = 0.15642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.2896 1.0832 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20047.87877430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47091977
PAW double counting = 18919.81233902 -18775.56248798
entropy T*S EENTRO = 0.02556216
eigenvalues EBANDS = -2242.24368531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60703150 eV
energy without entropy = -383.63259366 energy(sigma->0) = -383.61555222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6301199E-01 (-0.3688354E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1601833 magnetization
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10401E+00
rms(prec ) = 0.12098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3094 1.0968 1.0222 0.7578 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20063.97942288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88380488
PAW double counting = 18977.18371887 -18832.90252514
entropy T*S EENTRO = 0.03167441
eigenvalues EBANDS = -2226.53036479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54401952 eV
energy without entropy = -383.57569392 energy(sigma->0) = -383.55457765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2936285E-01 (-0.2002599E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1556327 magnetization
Broyden mixing:
rms(total) = 0.95909E-01 rms(broyden)= 0.95725E-01
rms(prec ) = 0.11338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.2489 1.3244 1.0982 1.0982 0.9145 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20073.08718866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09425979
PAW double counting = 19002.16940382 -18857.86426231
entropy T*S EENTRO = 0.04155638
eigenvalues EBANDS = -2217.63752084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51465667 eV
energy without entropy = -383.55621305 energy(sigma->0) = -383.52850880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2084582E-01 (-0.2445587E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1591516 magnetization
Broyden mixing:
rms(total) = 0.88578E-01 rms(broyden)= 0.88315E-01
rms(prec ) = 0.10192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
2.0631 1.8877 1.0629 1.0629 0.7501 0.7501 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20087.89539553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32247697
PAW double counting = 18984.97013098 -18840.60668008
entropy T*S EENTRO = 0.04443722
eigenvalues EBANDS = -2203.09787556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49381085 eV
energy without entropy = -383.53824808 energy(sigma->0) = -383.50862326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1479098E-01 (-0.1745899E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1542888 magnetization
Broyden mixing:
rms(total) = 0.74508E-01 rms(broyden)= 0.74228E-01
rms(prec ) = 0.87472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.1350 2.1350 1.0909 1.0909 0.7867 0.7867 0.4236 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20097.91399694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50731670
PAW double counting = 18975.31999677 -18830.93290752
entropy T*S EENTRO = 0.04597098
eigenvalues EBANDS = -2193.27449503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47901988 eV
energy without entropy = -383.52499086 energy(sigma->0) = -383.49434354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1395878E-01 (-0.6229255E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1529728 magnetization
Broyden mixing:
rms(total) = 0.42738E-01 rms(broyden)= 0.42551E-01
rms(prec ) = 0.52942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.5763 2.5763 1.0969 1.0969 0.9368 0.9368 0.8394 0.3879 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20109.52016945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70147599
PAW double counting = 18969.43040685 -18825.01768782
entropy T*S EENTRO = 0.04415602
eigenvalues EBANDS = -2181.87233784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46506109 eV
energy without entropy = -383.50921712 energy(sigma->0) = -383.47977977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2584558E-02 (-0.2092317E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1503910 magnetization
Broyden mixing:
rms(total) = 0.32632E-01 rms(broyden)= 0.32479E-01
rms(prec ) = 0.39614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.9063 2.6173 1.1299 1.1299 1.0664 0.9236 0.9236 0.5607 0.4107 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20126.94933252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95514906
PAW double counting = 18947.96425932 -18803.51634099
entropy T*S EENTRO = 0.04513196
eigenvalues EBANDS = -2164.73043851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46247654 eV
energy without entropy = -383.50760849 energy(sigma->0) = -383.47752052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4457059E-02 (-0.1300818E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1495058 magnetization
Broyden mixing:
rms(total) = 0.20125E-01 rms(broyden)= 0.20064E-01
rms(prec ) = 0.25703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
3.3586 2.5260 1.1545 1.1545 0.9720 0.9720 0.9762 0.7514 0.7303 0.4029
0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20134.99619821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04678332
PAW double counting = 18933.78378316 -18789.32815695
entropy T*S EENTRO = 0.04653922
eigenvalues EBANDS = -2156.78877929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46693359 eV
energy without entropy = -383.51347282 energy(sigma->0) = -383.48244667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6764543E-02 (-0.2655389E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1488185 magnetization
Broyden mixing:
rms(total) = 0.16457E-01 rms(broyden)= 0.16419E-01
rms(prec ) = 0.20566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
3.6250 2.5084 1.2873 1.2119 1.2119 1.0257 1.0257 0.8159 0.8159 0.5519
0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20141.51110414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09969393
PAW double counting = 18920.55547900 -18776.09339126
entropy T*S EENTRO = 0.04855531
eigenvalues EBANDS = -2150.34202611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47369814 eV
energy without entropy = -383.52225344 energy(sigma->0) = -383.48988324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9481150E-02 (-0.3374453E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477239 magnetization
Broyden mixing:
rms(total) = 0.14392E-01 rms(broyden)= 0.14350E-01
rms(prec ) = 0.17324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.7504 2.5346 1.4416 1.4416 1.0561 1.0561 0.9894 0.9894 0.7857 0.7857
0.5588 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20147.65782432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13941173
PAW double counting = 18913.68823004 -18769.22618504
entropy T*S EENTRO = 0.05091092
eigenvalues EBANDS = -2144.24681775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48317929 eV
energy without entropy = -383.53409020 energy(sigma->0) = -383.50014959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6957978E-02 (-0.4351667E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1485208 magnetization
Broyden mixing:
rms(total) = 0.14473E-01 rms(broyden)= 0.14434E-01
rms(prec ) = 0.16039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
4.0516 2.5454 1.9194 1.3597 1.0322 1.0322 1.0025 1.0025 0.8018 0.8018
0.4094 0.4094 0.5274 0.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20150.49279687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14165237
PAW double counting = 18911.71783327 -18767.25430788
entropy T*S EENTRO = 0.04960354
eigenvalues EBANDS = -2141.42121684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49013727 eV
energy without entropy = -383.53974081 energy(sigma->0) = -383.50667178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3707287E-02 (-0.1122951E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1485179 magnetization
Broyden mixing:
rms(total) = 0.15201E-01 rms(broyden)= 0.15198E-01
rms(prec ) = 0.16494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
4.4976 2.5516 2.0667 0.9704 0.9704 1.2290 1.0713 1.0713 0.7604 0.7604
0.7883 0.7883 0.5112 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20152.69987228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15277541
PAW double counting = 18911.56203616 -18767.09789699
entropy T*S EENTRO = 0.04958787
eigenvalues EBANDS = -2139.22956988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49384455 eV
energy without entropy = -383.54343242 energy(sigma->0) = -383.51037384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1839131E-02 (-0.1361281E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1485155 magnetization
Broyden mixing:
rms(total) = 0.13960E-01 rms(broyden)= 0.13943E-01
rms(prec ) = 0.15734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
5.0405 2.7893 2.4286 1.4421 1.1660 1.1660 1.1250 1.1250 0.8479 0.8479
0.7035 0.7035 0.6548 0.6020 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20154.11853827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16214386
PAW double counting = 18910.41970695 -18765.95462695
entropy T*S EENTRO = 0.05046717
eigenvalues EBANDS = -2137.82393159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49568368 eV
energy without entropy = -383.54615085 energy(sigma->0) = -383.51250607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7484773E-02 (-0.1879735E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1480087 magnetization
Broyden mixing:
rms(total) = 0.87623E-02 rms(broyden)= 0.87198E-02
rms(prec ) = 0.96866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
5.7089 2.7377 2.4181 1.3483 1.2659 1.2659 1.0084 1.0084 1.0103 1.0103
0.7080 0.7080 0.6320 0.6320 0.5619 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20156.11405582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16186252
PAW double counting = 18917.57392436 -18773.10947443
entropy T*S EENTRO = 0.04943404
eigenvalues EBANDS = -2135.83395427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50316846 eV
energy without entropy = -383.55260250 energy(sigma->0) = -383.51964647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1540784E-02 (-0.1764486E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479977 magnetization
Broyden mixing:
rms(total) = 0.47092E-02 rms(broyden)= 0.47052E-02
rms(prec ) = 0.53229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
6.3844 3.0252 2.3974 1.3454 1.3454 1.2952 1.1099 1.1099 1.0945 1.0945
0.6535 0.6535 0.7036 0.7036 0.6797 0.5885 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20156.76350332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16389213
PAW double counting = 18916.72845384 -18772.26293624
entropy T*S EENTRO = 0.04973377
eigenvalues EBANDS = -2135.18944456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50470924 eV
energy without entropy = -383.55444301 energy(sigma->0) = -383.52128716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3208500E-02 (-0.1628736E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479438 magnetization
Broyden mixing:
rms(total) = 0.32864E-02 rms(broyden)= 0.32848E-02
rms(prec ) = 0.37126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
6.6055 3.0310 2.0738 2.0738 1.5213 1.5213 1.1499 1.1499 0.9960 0.9960
0.6847 0.6847 0.9143 0.7676 0.4091 0.4091 0.5713 0.6289 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20157.51793829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16121605
PAW double counting = 18917.36321886 -18772.89710086
entropy T*S EENTRO = 0.04982747
eigenvalues EBANDS = -2134.43623612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50791774 eV
energy without entropy = -383.55774521 energy(sigma->0) = -383.52452690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2570954E-02 (-0.4015968E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1481752 magnetization
Broyden mixing:
rms(total) = 0.46723E-02 rms(broyden)= 0.46532E-02
rms(prec ) = 0.52298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
7.2415 3.3875 2.3346 2.3346 1.4068 1.4068 1.0612 1.0612 1.1513 1.1513
0.6693 0.6693 0.9303 0.7862 0.7862 0.6922 0.6922 0.4091 0.4091 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20157.77664762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15694918
PAW double counting = 18917.80647979 -18773.33924141
entropy T*S EENTRO = 0.05026077
eigenvalues EBANDS = -2134.17738456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048869 eV
energy without entropy = -383.56074947 energy(sigma->0) = -383.52724229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1380229E-02 (-0.9555399E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1480250 magnetization
Broyden mixing:
rms(total) = 0.23957E-02 rms(broyden)= 0.23915E-02
rms(prec ) = 0.26220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.4998 3.5343 2.3294 2.3294 1.3724 1.3724 1.4373 1.0696 1.0696 1.0866
1.0866 0.6796 0.6796 0.8281 0.8281 0.4091 0.4091 0.6657 0.6657 0.6888
0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.00778426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15468006
PAW double counting = 18918.65503096 -18774.18807102
entropy T*S EENTRO = 0.05012742
eigenvalues EBANDS = -2133.94494724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51186892 eV
energy without entropy = -383.56199635 energy(sigma->0) = -383.52857807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6643415E-03 (-0.4805068E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479273 magnetization
Broyden mixing:
rms(total) = 0.11162E-02 rms(broyden)= 0.11125E-02
rms(prec ) = 0.12788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
7.6269 3.9463 2.2725 2.2725 1.8749 1.2836 1.2836 1.1629 1.1629 1.1236
1.1236 0.9617 0.9617 0.6805 0.6805 0.4091 0.4091 0.6732 0.6732 0.7397
0.7114 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.08785722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15405950
PAW double counting = 18918.83181295 -18774.36499969
entropy T*S EENTRO = 0.05001920
eigenvalues EBANDS = -2133.86466316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51253327 eV
energy without entropy = -383.56255247 energy(sigma->0) = -383.52920633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5663063E-03 (-0.2171018E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479476 magnetization
Broyden mixing:
rms(total) = 0.89927E-03 rms(broyden)= 0.89839E-03
rms(prec ) = 0.10041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
8.0736 4.4999 2.3954 2.3954 1.5676 1.5676 1.4274 1.4274 1.1192 1.1192
1.0358 1.0358 0.9308 0.9308 0.6805 0.6805 0.4091 0.4091 0.6720 0.6720
0.7203 0.7203 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.12957505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15294421
PAW double counting = 18919.28436630 -18774.81774408
entropy T*S EENTRO = 0.04998995
eigenvalues EBANDS = -2133.82217605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51309957 eV
energy without entropy = -383.56308952 energy(sigma->0) = -383.52976289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3607405E-03 (-0.1309486E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479117 magnetization
Broyden mixing:
rms(total) = 0.56937E-03 rms(broyden)= 0.56571E-03
rms(prec ) = 0.63605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
8.1829 5.0828 2.6090 2.6090 1.5222 1.5222 1.5322 1.5322 1.0357 1.0357
1.1062 1.1062 0.9992 0.9992 0.6806 0.6806 0.9483 0.4091 0.4091 0.6772
0.6772 0.7450 0.7450 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.18227294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15247206
PAW double counting = 18919.41092032 -18774.94449237
entropy T*S EENTRO = 0.04995819
eigenvalues EBANDS = -2133.76914073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51346031 eV
energy without entropy = -383.56341851 energy(sigma->0) = -383.53011304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1887456E-03 (-0.7991830E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478792 magnetization
Broyden mixing:
rms(total) = 0.54790E-03 rms(broyden)= 0.54737E-03
rms(prec ) = 0.59743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
8.3335 5.2658 2.6622 2.6622 1.9118 1.9118 1.3616 1.3616 1.2172 1.2172
1.0999 1.0999 0.9612 0.9612 0.6805 0.6805 0.9303 0.9303 0.4091 0.4091
0.6758 0.6758 0.5774 0.7117 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.19641488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15230206
PAW double counting = 18919.23354268 -18774.76714058
entropy T*S EENTRO = 0.04998240
eigenvalues EBANDS = -2133.75501588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51364906 eV
energy without entropy = -383.56363146 energy(sigma->0) = -383.53030986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8491141E-04 (-0.4787826E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478542 magnetization
Broyden mixing:
rms(total) = 0.44195E-03 rms(broyden)= 0.44188E-03
rms(prec ) = 0.48113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
8.4277 5.6443 2.7697 2.7697 1.9619 1.9619 1.4444 1.4444 1.0618 1.0618
1.0846 1.0846 1.0613 1.0613 0.9589 0.9589 0.6806 0.6806 0.9772 0.4091
0.4091 0.6748 0.6748 0.7303 0.7303 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.21301905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15228330
PAW double counting = 18919.07125515 -18774.60483911
entropy T*S EENTRO = 0.04997895
eigenvalues EBANDS = -2133.73848836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51373397 eV
energy without entropy = -383.56371292 energy(sigma->0) = -383.53039362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3918951E-04 (-0.1793352E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478601 magnetization
Broyden mixing:
rms(total) = 0.34134E-03 rms(broyden)= 0.34113E-03
rms(prec ) = 0.37357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
8.5394 5.7748 3.0516 2.5795 1.9543 1.9543 1.6444 1.6444 1.2032 1.2032
1.1989 1.1989 0.6805 0.6805 0.9542 0.9542 1.0966 1.0179 1.0179 0.4091
0.4091 0.6750 0.6750 0.5774 0.7721 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.21918349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15212071
PAW double counting = 18918.94025523 -18774.47384373
entropy T*S EENTRO = 0.04996820
eigenvalues EBANDS = -2133.73218523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51377316 eV
energy without entropy = -383.56374136 energy(sigma->0) = -383.53042923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2778018E-04 (-0.2638446E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479172 magnetization
Broyden mixing:
rms(total) = 0.15738E-03 rms(broyden)= 0.15634E-03
rms(prec ) = 0.17133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
8.5714 6.0108 3.1998 2.5938 1.8927 1.8927 1.5018 1.5018 1.6227 1.0841
1.0841 1.1920 1.1920 0.6805 0.6805 0.9948 0.9948 0.9083 0.9083 0.9307
0.9307 0.4091 0.4091 0.6746 0.6746 0.5774 0.7232 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.22555546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15204278
PAW double counting = 18918.81534820 -18774.34888977
entropy T*S EENTRO = 0.04997686
eigenvalues EBANDS = -2133.72581870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51380094 eV
energy without entropy = -383.56377780 energy(sigma->0) = -383.53045989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1465972E-04 (-0.8767596E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1479060 magnetization
Broyden mixing:
rms(total) = 0.11876E-03 rms(broyden)= 0.11862E-03
rms(prec ) = 0.12965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
8.6093 6.1559 3.4613 2.5163 2.0303 1.9495 1.9495 1.2199 1.2199 1.3770
1.3770 1.1237 1.1237 0.6805 0.6805 0.9524 0.9524 1.0660 1.0660 0.9964
0.9964 0.4091 0.4091 0.6746 0.6746 0.5774 0.7412 0.7412 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.23084789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15221797
PAW double counting = 18918.79939643 -18774.33297838
entropy T*S EENTRO = 0.04997989
eigenvalues EBANDS = -2133.72067877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51381560 eV
energy without entropy = -383.56379548 energy(sigma->0) = -383.53047556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1006228E-04 (-0.9170872E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1478826 magnetization
Broyden mixing:
rms(total) = 0.19053E-03 rms(broyden)= 0.19036E-03
rms(prec ) = 0.20517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
8.7123 6.2639 3.5313 2.5112 2.3315 2.3315 1.5665 1.5665 0.9969 0.9969
1.1301 1.1301 1.1830 1.1830 1.1866 0.6805 0.6805 1.0281 1.0281 0.9184
0.9184 0.9520 0.9520 0.4091 0.4091 0.6746 0.6746 0.5774 0.7244 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.23387203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15227992
PAW double counting = 18918.80361118 -18774.33718942
entropy T*S EENTRO = 0.04998488
eigenvalues EBANDS = -2133.71773533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51382566 eV
energy without entropy = -383.56381054 energy(sigma->0) = -383.53048729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7891673E-05 (-0.3052472E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1478826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.52738955
-Hartree energ DENC = -20158.23627852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15221893
PAW double counting = 18918.80918251 -18774.34273726
entropy T*S EENTRO = 0.04998254
eigenvalues EBANDS = -2133.71529689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51383355 eV
energy without entropy = -383.56381609 energy(sigma->0) = -383.53049440
--------------------------------------------------------------------------------------------------------
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 -57.5922 2 -57.4293 3 -57.9731 4 -57.6494 5 -57.5651
6 -58.0247 7 -93.0746 8 -93.5283 9 -93.0575 10 -92.7913
11 -92.7828 12 -93.1746 13 -93.5760 14 -93.1398 15 -92.8332
16 -92.8011 17 -79.3750 18 -79.7184 19 -80.4391 20 -80.2504
21 -79.4971 22 -79.8084 23 -80.5021 24 -80.2973 25 -71.9827
26 -72.2367 27 -72.2531 28 -71.9491 29 -72.1618 30 -72.3409
31 -41.7089 32 -41.6157 33 -43.4189 34 -41.2271 35 -41.1821
36 -41.2864 37 -41.7699 38 -41.8046 39 -41.7411 40 -44.7612
41 -44.6936 42 -39.7675 43 -39.7401 44 -39.7013 45 -39.7708
46 -39.7302 47 -39.8127 48 -42.9280 49 -42.9454 50 -42.9234
51 -42.9675 52 -41.7666 53 -41.6785 54 -43.5346 55 -41.3715
56 -41.3079 57 -41.4464 58 -41.8196 59 -41.8486 60 -41.7966
61 -44.8251 62 -44.7419 63 -39.9193 64 -39.8481 65 -39.8587
66 -39.8361 67 -39.7474 68 -39.8043 69 -42.9160 70 -42.9214
71 -43.0452 72 -43.0619
E-fermi : -5.1928 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0652 2.00000
2 -25.0140 2.00000
3 -24.5155 2.00000
4 -24.4569 2.00000
5 -24.1517 2.00000
6 -24.0683 2.00000
7 -23.6425 2.00000
8 -23.5359 2.00000
9 -20.5256 2.00000
10 -20.5119 2.00000
11 -20.3397 2.00000
12 -20.3253 2.00000
13 -19.5593 2.00000
14 -19.5407 2.00000
15 -17.2955 2.00000
16 -17.2351 2.00000
17 -16.7991 2.00000
18 -16.7070 2.00000
19 -16.3922 2.00000
20 -16.2829 2.00000
21 -13.7143 2.00000
22 -13.5991 2.00000
23 -13.3724 2.00000
24 -13.2365 2.00000
25 -12.8129 2.00000
26 -12.7713 2.00000
27 -12.5660 2.00000
28 -12.5186 2.00000
29 -12.2673 2.00000
30 -12.1422 2.00000
31 -11.7042 2.00000
32 -11.6290 2.00000
33 -11.4530 2.00000
34 -11.3586 2.00000
35 -11.3164 2.00000
36 -11.3099 2.00000
37 -10.5635 2.00000
38 -10.5224 2.00000
39 -10.2437 2.00000
40 -10.1820 2.00000
41 -10.0070 2.00000
42 -9.9306 2.00000
43 -9.8533 2.00000
44 -9.7905 2.00000
45 -9.6602 2.00000
46 -9.6303 2.00000
47 -9.5591 2.00000
48 -9.4872 2.00000
49 -9.4582 2.00000
50 -9.3915 2.00000
51 -9.2724 2.00000
52 -9.1710 2.00000
53 -9.1597 2.00000
54 -9.0993 2.00000
55 -9.0865 2.00000
56 -8.9521 2.00000
57 -8.8006 2.00000
58 -8.7274 2.00000
59 -8.6494 2.00000
60 -8.6360 2.00000
61 -8.4758 2.00000
62 -8.4510 2.00000
63 -8.2258 2.00000
64 -8.1973 2.00000
65 -8.1052 2.00000
66 -8.0800 2.00000
67 -7.9341 2.00000
68 -7.9283 2.00000
69 -7.8591 2.00000
70 -7.7970 2.00000
71 -7.5337 2.00000
72 -7.4730 2.00000
73 -7.4294 2.00000
74 -7.3568 2.00000
75 -7.1987 2.00000
76 -7.1042 2.00000
77 -7.0786 2.00000
78 -7.0461 2.00000
79 -6.8762 2.00000
80 -6.8622 2.00000
81 -6.7673 2.00000
82 -6.7381 2.00000
83 -6.7058 2.00000
84 -6.5721 2.00000
85 -6.0996 2.00000
86 -6.0436 2.00000
87 -5.9607 2.00000
88 -5.9009 2.00001
89 -5.4023 2.05875
90 -5.4000 2.05694
91 -5.3507 1.97440
92 -5.3301 1.90991
93 -0.8344 -0.00000
94 -0.7692 -0.00000
95 -0.3728 -0.00000
96 -0.3472 -0.00000
97 -0.2079 -0.00000
98 -0.1098 -0.00000
99 -0.0656 -0.00000
100 -0.0434 -0.00000
101 0.1392 0.00000
102 0.2363 0.00000
103 0.2839 0.00000
104 0.3338 0.00000
105 0.3718 0.00000
106 0.4075 0.00000
107 0.5094 0.00000
108 0.5217 0.00000
109 0.5409 0.00000
110 0.5974 0.00000
111 0.6345 0.00000
112 0.6603 0.00000
113 0.6707 0.00000
114 0.6970 0.00000
115 0.7498 0.00000
116 0.7576 0.00000
117 0.7992 0.00000
118 0.8158 0.00000
119 0.8288 0.00000
120 0.8432 0.00000
121 0.9047 0.00000
122 0.9158 0.00000
123 0.9237 0.00000
124 1.0296 0.00000
125 1.0486 0.00000
126 1.0793 0.00000
127 1.0983 0.00000
128 1.1119 0.00000
129 1.1403 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.65484 3577.53859 5158.32107 590.40724 -452.95698 1366.56882
Hartree 7063.34648 5705.44804 7389.44227 491.76423 -379.92506 1323.63335
E(xc) -723.81914 -724.03663 -723.85987 0.27843 -0.29822 -0.11219
Local -14120.87429-11271.93857-14514.76839 -1074.15349 811.20930 -2692.00757
n-local -65.33357 -63.02795 -64.63718 0.04166 -0.27470 -1.24084
augment 10.96891 10.21083 10.07124 -0.36328 1.46805 -0.06093
Kinetic 2746.03194 2741.97255 2721.42321 -7.75389 20.71763 3.22384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2620796 -11.0703807 -11.2448951 0.2208970 -0.0599724 0.0044866
in kB -2.0048721 -1.9707459 -2.0018129 0.0393240 -0.0106763 0.0007987
external PRESSURE = -1.9924770 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 -.205E-04 -.694E-05 0.853E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.318E+00 -.304E+01 -.264E+00 0.846E-04 -.850E-04 -.418E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.248E+00 -.169E-04 0.226E-04 0.336E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.168E+00 0.258E+01 -.483E-04 -.548E-04 0.251E-04
0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.552E+00 0.124E+01 -.106E-03 0.357E-05 0.340E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.328E-04 -.851E-04 0.100E-03
0.786E+02 0.546E+02 -.179E+01 -.808E+02 -.564E+02 0.187E+00 0.217E+01 0.182E+01 0.159E+01 0.135E-03 -.226E-04 0.110E-03
0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.234E+02 0.153E+00 0.287E+01 -.163E+01 -.942E-05 -.487E-04 0.300E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.248E+01 0.120E+01 0.213E-03 -.153E-03 0.291E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.100E+01 0.869E+00 0.531E-04 0.346E-03 0.636E-04
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.755E+02 0.191E+00 0.218E+01 -.137E+01 0.324E-03 0.131E-04 -.429E-03
-.238E+02 -.477E+02 -.466E+02 0.221E+02 0.505E+02 0.470E+02 0.175E+01 -.278E+01 -.375E+00 0.103E-03 -.300E-03 0.124E-03
-.370E+02 -.867E+02 -.564E+02 0.350E+02 0.863E+02 0.590E+02 0.204E+01 0.404E+00 -.263E+01 -.564E-04 -.858E-04 0.107E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.219E+01 0.148E+01 0.115E-03 0.367E-03 -.642E-05
0.599E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.182E+01 0.343E+00 0.160E+01 -.466E-04 -.980E-04 -.111E-03
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.194E+01 -.196E-03 -.155E-04 -.141E-03
-.934E+02 -.652E+02 0.260E+03 0.129E+03 0.626E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 0.136E-03 -.470E-04 -.175E-03
0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.525E+02 0.121E+03 0.688E+01 0.296E+01 -.176E+02 0.162E-03 -.484E-04 0.148E-03
0.582E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.881E+01 -.164E+01 0.261E-04 -.646E-04 -.133E-03
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.853E+01 -.584E-04 -.936E-04 0.157E-03
-.202E+02 0.264E+02 0.288E+03 0.505E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.288E-05 0.137E-04 -.160E-03
-.193E+03 0.455E+02 -.830E+02 0.198E+03 -.436E+02 0.978E+02 -.535E+01 -.184E+01 -.148E+02 0.124E-03 0.875E-04 0.188E-03
-.795E+02 -.116E+03 0.249E+03 0.689E+02 0.828E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 -.293E-04 -.163E-03 -.145E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.473E+01 -.263E+02 0.139E+02 0.234E+02 -.151E-03 -.120E-03 0.813E-04
-.183E+02 0.485E+02 -.593E+01 0.182E+02 -.501E+02 0.629E+01 0.102E+00 0.161E+01 -.350E+00 0.361E-03 0.547E-04 -.144E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.308E+01 0.877E-04 0.220E-03 -.130E-03
-.130E+02 -.120E+03 0.601E+02 -.777E+00 0.121E+03 -.647E+02 0.138E+02 -.168E+00 0.465E+01 -.200E-03 0.375E-04 -.942E-04
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0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.160E-04 -.174E-05 0.426E-04
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0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.497E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 -.149E-04 0.119E-04 -.513E-04
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0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.147E-04 0.612E-05 -.176E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.145E-04 0.404E-05 0.313E-04
0.188E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.118E-04 -.104E-04 -.142E-04
0.632E+02 -.602E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.850E-05 0.119E-05 -.430E-04
0.112E+03 0.289E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.509E-04 -.196E-04 0.495E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 0.626E-04 -.129E-04 0.724E-05
0.638E+01 -.625E+02 -.270E+02 -.644E+01 0.649E+02 0.289E+02 0.605E-01 -.245E+01 -.190E+01 0.415E-04 -.901E-05 0.854E-07
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.158E-04 0.369E-04 -.216E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.125E-04 0.374E-04 0.415E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.215E+00 0.195E+01 0.205E+01 0.125E+01 0.296E-04 -.168E-04 -.538E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.580E-04 0.712E-05 -.527E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.176E-03 0.856E-04 -.346E-04
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 0.107E-03 0.144E-03 0.112E-03
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.177E-03 -.720E-04 0.153E-03
-.573E+01 -.538E+02 -.598E+02 0.690E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.633E+01 -.512E-04 -.112E-03 -.222E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.101E+00 -.523E+01 -.183E-04 -.531E-05 0.138E-04
-.926E+02 0.163E+02 -.781E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.182E-04 -.229E-04 -.454E-05
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.134E-04 0.265E-04 -.340E-04
0.163E+02 -.334E+01 -.799E+02 -.163E+02 0.234E+01 0.852E+02 0.310E-01 0.995E+00 -.529E+01 -.179E-04 0.103E-04 0.477E-05
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.337E-04 0.933E-05 -.586E-05
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.779E+00 -.243E-04 -.159E-04 0.932E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.713E-05 -.279E-04 0.211E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.229E+00 -.556E+00 -.532E+01 -.857E-05 -.164E-04 0.420E-04
0.626E+02 -.139E+02 -.368E+00 -.674E+02 0.116E+02 -.735E+00 0.474E+01 0.232E+01 0.110E+01 -.116E-04 -.234E-04 0.194E-04
-.347E+02 -.887E+02 0.866E+02 0.368E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 -.803E-05 -.324E-04 -.265E-04
-.367E+02 -.901E+02 -.711E+02 0.371E+02 0.961E+02 0.768E+02 -.350E+00 -.605E+01 -.569E+01 -.189E-04 -.763E-05 0.383E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 0.250E-04 0.490E-05 -.927E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 0.191E-04 0.915E-05 -.235E-04
0.384E+02 0.423E+02 -.573E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 0.236E-05 0.699E-05 -.204E-04
0.820E+01 0.476E+00 0.514E+02 -.874E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.769E-05 -.974E-05 0.208E-04
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 -.289E-04 0.231E-04 -.178E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.392E+00 -.882E-05 -.113E-05 -.424E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.333E-04 0.171E-03 0.641E-06
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.130E-03 -.690E-04 -.158E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.867E-05 0.138E-04 0.455E-04
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.394E-05 0.493E-04 -.972E-05
-----------------------------------------------------------------------------------------------
0.396E+02 -.586E+02 -.318E+02 -.213E-12 0.597E-12 -.419E-12 -.396E+02 0.586E+02 0.318E+02 0.972E-03 -.146E-03 -.931E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07476 10.58421 4.58472 0.011020 -0.003639 -0.002699
7.63438 7.98062 3.85234 -0.001983 -0.009162 0.002464
3.72803 9.15942 3.10383 -0.000816 -0.001603 -0.000521
19.73031 12.73304 7.60516 0.001023 0.006682 0.002370
16.83224 11.57851 7.62307 0.001214 -0.000300 -0.000981
18.23235 15.47518 7.60341 -0.003866 -0.000293 -0.002174
7.69252 9.84405 3.95773 0.010093 -0.004083 -0.006655
4.67435 10.75329 3.36959 0.001819 0.000615 0.007060
10.43736 10.82822 5.09803 -0.001502 -0.014781 0.004534
13.11303 9.53835 5.11064 -0.001582 0.005395 0.000570
10.86862 8.48576 6.96432 -0.002565 0.003591 0.003155
18.54558 11.45639 6.88686 0.004948 -0.005218 0.002950
19.65955 14.46567 6.93196 -0.007705 0.003387 -0.001580
19.45573 8.40408 6.83291 0.002353 0.000605 0.002055
17.50796 6.37593 5.77671 0.004706 0.007408 -0.004142
17.35514 7.29328 8.70101 -0.001552 -0.003412 0.013934
8.07086 10.50648 2.49077 -0.000213 -0.006064 -0.005262
8.89352 10.24790 5.02107 -0.004417 -0.002082 -0.003540
5.40969 11.26881 1.95523 -0.003770 -0.002573 -0.001841
3.61463 11.97606 3.77472 0.001871 0.001878 0.003011
18.47870 11.62121 5.24191 0.000396 0.001357 0.003911
19.13821 9.96148 7.25173 0.003311 0.002219 0.001693
19.53383 14.25000 5.27483 0.009526 -0.002145 -0.001321
21.08674 15.29413 7.16705 0.010557 0.009158 -0.003320
11.48020 9.57048 5.72309 -0.002965 -0.002487 0.006821
9.99400 9.24142 8.24566 -0.003231 -0.000779 -0.000388
13.77232 11.13251 5.20354 0.006354 0.006470 0.006108
18.09500 7.36014 7.10429 0.003928 0.004013 -0.004494
18.41063 7.66856 10.00623 -0.001643 -0.001497 -0.001995
18.55921 5.12208 5.21722 -0.002913 0.003197 -0.002598
5.72687 10.01142 5.46162 -0.003172 0.002800 0.000973
6.31085 11.60066 4.94708 -0.001110 0.002959 -0.002387
7.30532 10.90862 2.02902 -0.001384 0.000550 -0.002556
7.47969 7.52036 4.83958 -0.003070 -0.004015 0.006989
8.58578 7.59938 3.45111 -0.000259 0.000779 -0.000480
6.83109 7.63844 3.18230 -0.004699 -0.000292 -0.003543
2.93256 9.28342 2.35297 -0.000730 0.001240 0.000274
3.26203 8.80463 4.03671 -0.001750 0.003538 -0.001352
4.40026 8.36324 2.74964 -0.004230 -0.001756 -0.000083
4.85474 11.73201 1.30807 -0.002346 0.002906 -0.002853
2.76279 11.72899 4.16510 -0.000285 -0.004951 0.001803
10.92878 11.22762 3.75077 0.007299 0.007192 -0.012332
10.40310 12.00438 6.01387 -0.002077 0.009313 0.007128
13.83241 8.49008 5.89865 0.003655 -0.011922 0.004037
13.17569 9.19225 3.65907 -0.000075 -0.002792 -0.005461
9.92384 7.50279 6.36083 0.002210 -0.000674 -0.004145
12.05221 7.80060 7.55416 0.002041 -0.000644 -0.002201
9.04547 9.57145 8.08194 -0.002207 -0.006292 -0.006081
10.47350 9.84983 8.90567 0.000694 0.001064 0.000071
14.45771 11.43193 4.51371 0.007241 -0.001726 -0.011012
13.94808 11.57667 6.10188 0.000341 -0.001777 0.007656
19.60708 12.76373 8.70146 0.000929 0.003047 0.000377
20.75250 12.35804 7.41848 0.001781 0.003684 -0.004051
18.84664 12.46890 4.91417 -0.000294 -0.003448 0.001415
16.83632 11.37988 8.70524 -0.004162 0.001062 0.004909
16.16994 10.83985 7.14614 -0.002211 -0.004229 0.003436
16.39913 12.57750 7.45998 -0.003771 0.001018 0.000721
18.20953 16.48364 7.16231 -0.000091 0.001826 0.001250
18.29396 15.58537 8.69769 0.002030 0.001990 -0.005113
17.27033 14.99185 7.37559 -0.002109 0.002858 0.002012
19.77228 14.99875 4.70567 0.004000 -0.000173 -0.000365
21.09863 15.99414 7.83695 -0.002763 0.005170 0.004836
19.80140 8.30233 5.38139 -0.000027 0.001775 0.006143
20.63122 7.99554 7.65500 -0.001786 0.000449 0.000602
16.25506 5.73602 6.26933 -0.005555 0.001881 0.002457
17.26344 7.23271 4.58268 -0.000624 0.001270 0.000964
16.23849 8.28077 8.79464 -0.000740 -0.008888 0.000790
16.83933 5.90421 8.87691 0.005146 0.000883 -0.002623
18.60842 8.64069 10.22952 -0.003345 -0.001670 -0.003578
19.22187 7.08706 10.20268 -0.004943 0.003666 -0.000261
19.29732 5.34311 4.55276 -0.006411 -0.000303 -0.001390
18.84524 4.36590 5.83521 -0.003535 -0.003222 -0.004102
-----------------------------------------------------------------------------------
total drift: -0.000101 -0.011694 -0.004375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5138335531 eV
energy without entropy= -383.5638160943 energy(sigma->0) = -383.53049440
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 740.199
User time (sec): 658.374
System time (sec): 81.825
Elapsed time (sec): 741.624
Maximum memory used (kb): 1305492.
Average memory used (kb): N/A
Minor page faults: 421862
Major page faults: 0
Voluntary context switches: 13545