iterations/neb0_image01_iter10_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 00:19:53
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- 65 1.49 66 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)
0.202482220 0.529215280 0.305654850
0.254481030 0.399042290 0.256818750
0.124269310 0.457974740 0.206923070
0.657675450 0.636642250 0.507006080
0.561072110 0.578926050 0.508208140
0.607747830 0.773759130 0.506897510
0.256405580 0.492205210 0.263857890
0.155809950 0.537665610 0.224621780
0.347914940 0.541442160 0.339853890
0.437105010 0.476908850 0.340707560
0.362290580 0.424279090 0.464288660
0.618181780 0.572828160 0.459125270
0.655331570 0.723283590 0.462133920
0.648523000 0.420201830 0.455524760
0.583591320 0.318784090 0.385128210
0.578508220 0.364669500 0.580031360
0.269031780 0.525327310 0.166061180
0.296455300 0.512395680 0.334744050
0.180326130 0.563440850 0.130357050
0.120493050 0.598800340 0.251639510
0.615958390 0.581064230 0.349448180
0.637938860 0.498073470 0.483448730
0.651121520 0.712502640 0.351654730
0.702877360 0.764699700 0.477814270
0.382678590 0.478527270 0.381527200
0.333131460 0.462067930 0.549703080
0.459066720 0.556616120 0.346923250
0.603160800 0.368002090 0.473635880
0.613689160 0.383421060 0.667086280
0.618642950 0.256109640 0.347805060
0.190899100 0.500569190 0.364103540
0.210363020 0.580028640 0.329807370
0.243508690 0.545432650 0.135267240
0.249325410 0.376022340 0.322625670
0.286192320 0.379966760 0.230075690
0.227707080 0.381922460 0.212159870
0.097751990 0.464170370 0.156863190
0.108734760 0.440227200 0.269117730
0.146678520 0.418163410 0.183309360
0.161825040 0.586598390 0.087207680
0.092087710 0.586452090 0.277675920
0.364285470 0.561370430 0.250080370
0.346771320 0.600202350 0.400908980
0.461075660 0.424520790 0.393233880
0.439189160 0.459615880 0.243949660
0.330793150 0.375141240 0.424061500
0.401737840 0.390031380 0.503612550
0.301519210 0.478578460 0.538806710
0.349117360 0.492494590 0.593716440
0.481924140 0.571602330 0.300921080
0.464935700 0.578830800 0.406762340
0.653569030 0.638183440 0.580096980
0.691748630 0.617900070 0.494571730
0.628220320 0.623444030 0.327611680
0.561213380 0.568993660 0.580340260
0.539000400 0.541998560 0.476405960
0.546640910 0.628870840 0.497331230
0.606983990 0.824182040 0.477483930
0.609797320 0.779266440 0.579855460
0.575678300 0.749589350 0.491703050
0.659073380 0.749937360 0.313712360
0.703289680 0.799695900 0.522449140
0.660047150 0.415114760 0.358748850
0.687709360 0.399776290 0.510333700
0.541841910 0.286802010 0.417949000
0.575448460 0.361635620 0.305507050
0.541282460 0.414048280 0.586308590
0.561306950 0.295206230 0.591798390
0.620284110 0.432045010 0.681975060
0.640732590 0.354349200 0.680179590
0.643246500 0.267154450 0.303521920
0.628178390 0.218291510 0.389027290
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)
0.20248222 0.52921528 0.30565485
0.25448103 0.39904229 0.25681875
0.12426931 0.45797474 0.20692307
0.65767545 0.63664225 0.50700608
0.56107211 0.57892605 0.50820814
0.60774783 0.77375913 0.50689751
0.25640558 0.49220521 0.26385789
0.15580995 0.53766561 0.22462178
0.34791494 0.54144216 0.33985389
0.43710501 0.47690885 0.34070756
0.36229058 0.42427909 0.46428866
0.61818178 0.57282816 0.45912527
0.65533157 0.72328359 0.46213392
0.64852300 0.42020183 0.45552476
0.58359132 0.31878409 0.38512821
0.57850822 0.36466950 0.58003136
0.26903178 0.52532731 0.16606118
0.29645530 0.51239568 0.33474405
0.18032613 0.56344085 0.13035705
0.12049305 0.59880034 0.25163951
0.61595839 0.58106423 0.34944818
0.63793886 0.49807347 0.48344873
0.65112152 0.71250264 0.35165473
0.70287736 0.76469970 0.47781427
0.38267859 0.47852727 0.38152720
0.33313146 0.46206793 0.54970308
0.45906672 0.55661612 0.34692325
0.60316080 0.36800209 0.47363588
0.61368916 0.38342106 0.66708628
0.61864295 0.25610964 0.34780506
0.19089910 0.50056919 0.36410354
0.21036302 0.58002864 0.32980737
0.24350869 0.54543265 0.13526724
0.24932541 0.37602234 0.32262567
0.28619232 0.37996676 0.23007569
0.22770708 0.38192246 0.21215987
0.09775199 0.46417037 0.15686319
0.10873476 0.44022720 0.26911773
0.14667852 0.41816341 0.18330936
0.16182504 0.58659839 0.08720768
0.09208771 0.58645209 0.27767592
0.36428547 0.56137043 0.25008037
0.34677132 0.60020235 0.40090898
0.46107566 0.42452079 0.39323388
0.43918916 0.45961588 0.24394966
0.33079315 0.37514124 0.42406150
0.40173784 0.39003138 0.50361255
0.30151921 0.47857846 0.53880671
0.34911736 0.49249459 0.59371644
0.48192414 0.57160233 0.30092108
0.46493570 0.57883080 0.40676234
0.65356903 0.63818344 0.58009698
0.69174863 0.61790007 0.49457173
0.62822032 0.62344403 0.32761168
0.56121338 0.56899366 0.58034026
0.53900040 0.54199856 0.47640596
0.54664091 0.62887084 0.49733123
0.60698399 0.82418204 0.47748393
0.60979732 0.77926644 0.57985546
0.57567830 0.74958935 0.49170305
0.65907338 0.74993736 0.31371236
0.70328968 0.79969590 0.52244914
0.66004715 0.41511476 0.35874885
0.68770936 0.39977629 0.51033370
0.54184191 0.28680201 0.41794900
0.57544846 0.36163562 0.30550705
0.54128246 0.41404828 0.58630859
0.56130695 0.29520623 0.59179839
0.62028411 0.43204501 0.68197506
0.64073259 0.35434920 0.68017959
0.64324650 0.26715445 0.30352192
0.62817839 0.21829151 0.38902729
position of ions in cartesian coordinates (Angst):
6.07446660 10.58430560 4.58482275
7.63443090 7.98084580 3.85228125
3.72807930 9.15949480 3.10384605
19.73026350 12.73284500 7.60509120
16.83216330 11.57852100 7.62312210
18.23243490 15.47518260 7.60346265
7.69216740 9.84410420 3.95786835
4.67429850 10.75331220 3.36932670
10.43744820 10.82884320 5.09780835
13.11315030 9.53817700 5.11061340
10.86871740 8.48558180 6.96432990
18.54545340 11.45656320 6.88687905
19.65994710 14.46567180 6.93200880
19.45569000 8.40403660 6.83287140
17.50773960 6.37568180 5.77692315
17.35524660 7.29339000 8.70047040
8.07095340 10.50654620 2.49091770
8.89365900 10.24791360 5.02116075
5.40978390 11.26881700 1.95535575
3.61479150 11.97600680 3.77459265
18.47875170 11.62128460 5.24172270
19.13816580 9.96146940 7.25173095
19.53364560 14.25005280 5.27482095
21.08632080 15.29399400 7.16721405
11.48035770 9.57054540 5.72290800
9.99394380 9.24135860 8.24554620
13.77200160 11.13232240 5.20384875
18.09482400 7.36004180 7.10453820
18.41067480 7.66842120 10.00629420
18.55928850 5.12219280 5.21707590
5.72697300 10.01138380 5.46155310
6.31089060 11.60057280 4.94711055
7.30526070 10.90865300 2.02900860
7.47976230 7.52044680 4.83938505
8.58576960 7.59933520 3.45113535
6.83121240 7.63844920 3.18239805
2.93255970 9.28340740 2.35294785
3.26204280 8.80454400 4.03676595
4.40035560 8.36326820 2.74964040
4.85475120 11.73196780 1.30811520
2.76263130 11.72904180 4.16513880
10.92856410 11.22740860 3.75120555
10.40313960 12.00404700 6.01363470
13.83226980 8.49041580 5.89850820
13.17567480 9.19231760 3.65924490
9.92379450 7.50282480 6.36092250
12.05213520 7.80062760 7.55418825
9.04557630 9.57156920 8.08210065
10.47352080 9.84989180 8.90574660
14.45772420 11.43204660 4.51381620
13.94807100 11.57661600 6.10143510
19.60707090 12.76366880 8.70145470
20.75245890 12.35800140 7.41857595
18.84660960 12.46888060 4.91417520
16.83640140 11.37987320 8.70510390
16.17001200 10.83997120 7.14608940
16.39922730 12.57741680 7.45996845
18.20951970 16.48364080 7.16225895
18.29391960 15.58532880 8.69783190
17.27034900 14.99178700 7.37554575
19.77220140 14.99874720 4.70568540
21.09869040 15.99391800 7.83673710
19.80141450 8.30229520 5.38123275
20.63128080 7.99552580 7.65500550
16.25525730 5.73604020 6.26923500
17.26345380 7.23271240 4.58260575
16.23847380 8.28096560 8.79462885
16.83920850 5.90412460 8.87697585
18.60852330 8.64090020 10.22962590
19.22197770 7.08698400 10.20269385
19.29739500 5.34308900 4.55282880
18.84535170 4.36583020 5.83540935
--------------------------------------------------------------------------------------------------------
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 1419 (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) : 0.1447296E+04 (-0.4419428E+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 = 13801.78024362
-Hartree energ DENC = -19320.33450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73009619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02416540
eigenvalues EBANDS = -1103.75429255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.29565621 eV
energy without entropy = 1447.27149081 energy(sigma->0) = 1447.28760108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223106E+04 (-0.1145934E+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 = 13801.78024362
-Hartree energ DENC = -19320.33450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73009619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03581315
eigenvalues EBANDS = -2326.87189467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.18970183 eV
energy without entropy = 224.15388869 energy(sigma->0) = 224.17776412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872831E+03 (-0.5838475E+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 = 13801.78024362
-Hartree energ DENC = -19320.33450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73009619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03472841
eigenvalues EBANDS = -2914.15387111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09335934 eV
energy without entropy = -363.12808775 energy(sigma->0) = -363.10493548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043476E+02 (-0.7015856E+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 = 13801.78024362
-Hartree energ DENC = -19320.33450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73009619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913286
eigenvalues EBANDS = -2984.59303930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52812308 eV
energy without entropy = -433.56725594 energy(sigma->0) = -433.54116737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572258E+01 (-0.1569762E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2866698 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -19320.33450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73009619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939226
eigenvalues EBANDS = -2986.16555634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10038072 eV
energy without entropy = -435.13977298 energy(sigma->0) = -435.11351147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599649E+02 (-0.1480848E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3927085 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -19749.23511031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04757796
PAW double counting = 10122.43772415 -9976.94750519
entropy T*S EENTRO = 0.04760841
eigenvalues EBANDS = -2531.47613755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10389332 eV
energy without entropy = -389.15150172 energy(sigma->0) = -389.11976278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477029E+01 (-0.1342813E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0999876 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -19892.09055836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27132184
PAW double counting = 15017.71031402 -14872.94135316
entropy T*S EENTRO = 0.02919326
eigenvalues EBANDS = -2392.62773136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62686454 eV
energy without entropy = -385.65605780 energy(sigma->0) = -385.63659563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477746E+01 (-0.2069051E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1969139 magnetization
Broyden mixing:
rms(total) = 0.43109E+00 rms(broyden)= 0.43102E+00
rms(prec ) = 0.45061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2764 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -19965.27531101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26432755
PAW double counting = 17236.02159725 -17091.46267320
entropy T*S EENTRO = 0.04163369
eigenvalues EBANDS = -2321.76064179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14911829 eV
energy without entropy = -384.19075198 energy(sigma->0) = -384.16299618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5467667E+00 (-0.1554153E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1674960 magnetization
Broyden mixing:
rms(total) = 0.13584E+00 rms(broyden)= 0.13567E+00
rms(prec ) = 0.15496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.2888 1.0913 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20048.29213262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47886752
PAW double counting = 18921.75160461 -18777.50250386
entropy T*S EENTRO = 0.02700904
eigenvalues EBANDS = -2242.08714554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60235163 eV
energy without entropy = -383.62936067 energy(sigma->0) = -383.61135464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5602090E-01 (-0.4474194E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1599511 magnetization
Broyden mixing:
rms(total) = 0.99249E-01 rms(broyden)= 0.99080E-01
rms(prec ) = 0.11579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.3082 1.1185 1.0003 0.7830 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20064.49401765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89023281
PAW double counting = 18976.21979242 -18831.93809238
entropy T*S EENTRO = 0.02725781
eigenvalues EBANDS = -2226.27345295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54633072 eV
energy without entropy = -383.57358853 energy(sigma->0) = -383.55541666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3831572E-01 (-0.9988219E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1558345 magnetization
Broyden mixing:
rms(total) = 0.77402E-01 rms(broyden)= 0.77315E-01
rms(prec ) = 0.94148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.2440 1.3560 1.1216 1.1216 0.9054 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20074.11813586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10865986
PAW double counting = 19001.80730525 -18857.49971948
entropy T*S EENTRO = 0.04183618
eigenvalues EBANDS = -2216.86991016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50801500 eV
energy without entropy = -383.54985118 energy(sigma->0) = -383.52196039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1351324E-01 (-0.1093566E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1584103 magnetization
Broyden mixing:
rms(total) = 0.97969E-01 rms(broyden)= 0.97723E-01
rms(prec ) = 0.11114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.0045 2.0045 1.0664 1.0664 0.7525 0.7525 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20090.52166655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36802469
PAW double counting = 18985.76353235 -18841.39394697
entropy T*S EENTRO = 0.04463501
eigenvalues EBANDS = -2200.77702952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49450176 eV
energy without entropy = -383.53913677 energy(sigma->0) = -383.50938010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1831191E-01 (-0.1845465E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1542765 magnetization
Broyden mixing:
rms(total) = 0.69106E-01 rms(broyden)= 0.68786E-01
rms(prec ) = 0.81904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.1488 2.1488 1.0660 1.0660 0.8549 0.8549 0.4083 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20099.40916243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52821482
PAW double counting = 18975.20506519 -18830.81387082
entropy T*S EENTRO = 0.04641668
eigenvalues EBANDS = -2192.05480252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47618986 eV
energy without entropy = -383.52260654 energy(sigma->0) = -383.49166208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1211993E-01 (-0.6051697E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1519542 magnetization
Broyden mixing:
rms(total) = 0.30911E-01 rms(broyden)= 0.30682E-01
rms(prec ) = 0.41941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.6344 2.6344 1.1093 1.1093 0.9230 0.9035 0.9035 0.3921 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20110.03467927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70815323
PAW double counting = 18969.25447605 -18824.84090782
entropy T*S EENTRO = 0.04432927
eigenvalues EBANDS = -2181.61739060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46406993 eV
energy without entropy = -383.50839920 energy(sigma->0) = -383.47884635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2176427E-02 (-0.1308938E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1503217 magnetization
Broyden mixing:
rms(total) = 0.25397E-01 rms(broyden)= 0.25352E-01
rms(prec ) = 0.32160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.9207 2.6019 1.1396 1.1396 1.0996 0.9211 0.9211 0.6404 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20128.46219754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97564786
PAW double counting = 18945.56516014 -18801.11452948
entropy T*S EENTRO = 0.04639638
eigenvalues EBANDS = -2163.49432007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46189350 eV
energy without entropy = -383.50828989 energy(sigma->0) = -383.47735896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5253841E-02 (-0.6840462E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1491458 magnetization
Broyden mixing:
rms(total) = 0.25000E-01 rms(broyden)= 0.24969E-01
rms(prec ) = 0.30257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
3.2479 2.5529 1.1784 1.1784 0.9544 0.9544 1.0367 0.6999 0.6749 0.4059
0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20135.64236203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05343434
PAW double counting = 18934.40908066 -18789.95388658
entropy T*S EENTRO = 0.04894590
eigenvalues EBANDS = -2156.40430885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46714734 eV
energy without entropy = -383.51609324 energy(sigma->0) = -383.48346264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6009928E-02 (-0.3583833E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1485610 magnetization
Broyden mixing:
rms(total) = 0.20473E-01 rms(broyden)= 0.20402E-01
rms(prec ) = 0.24593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
3.4719 2.5635 1.3166 1.2243 1.2243 1.0011 1.0011 0.8579 0.8579 0.5363
0.4070 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20141.53960705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09627496
PAW double counting = 18921.23836706 -18776.77752352
entropy T*S EENTRO = 0.05080987
eigenvalues EBANDS = -2150.56342780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47315727 eV
energy without entropy = -383.52396714 energy(sigma->0) = -383.49009389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1033222E-01 (-0.7340469E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1476235 magnetization
Broyden mixing:
rms(total) = 0.23356E-01 rms(broyden)= 0.23288E-01
rms(prec ) = 0.25830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
3.7016 2.5184 1.3900 1.3900 1.0026 1.0026 1.0170 0.7534 0.7534 0.6104
0.6104 0.4065 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20147.64912770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13386687
PAW double counting = 18914.11034118 -18769.64925982
entropy T*S EENTRO = 0.04964916
eigenvalues EBANDS = -2144.50090840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48348950 eV
energy without entropy = -383.53313866 energy(sigma->0) = -383.50003922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1739466E-02 (-0.1830198E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1482697 magnetization
Broyden mixing:
rms(total) = 0.15015E-01 rms(broyden)= 0.15006E-01
rms(prec ) = 0.16995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
3.7787 2.5213 1.5269 1.5269 0.9838 0.9838 1.0670 1.0670 0.8572 0.8572
0.4104 0.4104 0.4770 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20149.44755833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14552496
PAW double counting = 18912.91790733 -18768.45489170
entropy T*S EENTRO = 0.05009804
eigenvalues EBANDS = -2142.71825847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48522896 eV
energy without entropy = -383.53532700 energy(sigma->0) = -383.50192831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4844225E-02 (-0.7944782E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1481581 magnetization
Broyden mixing:
rms(total) = 0.10765E-01 rms(broyden)= 0.10759E-01
rms(prec ) = 0.12686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
4.7473 2.4641 2.3521 1.1734 1.1734 1.2747 1.0328 1.0328 0.8622 0.8622
0.7607 0.4080 0.4080 0.5284 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20151.45162107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15416414
PAW double counting = 18915.57121815 -18771.10890832
entropy T*S EENTRO = 0.05018274
eigenvalues EBANDS = -2140.72705803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49007319 eV
energy without entropy = -383.54025592 energy(sigma->0) = -383.50680076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7710077E-02 (-0.1012375E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477733 magnetization
Broyden mixing:
rms(total) = 0.95274E-02 rms(broyden)= 0.95036E-02
rms(prec ) = 0.10852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
5.2790 2.5870 2.2500 1.2926 1.2926 1.1504 1.1018 1.1018 0.9578 0.9578
0.6735 0.6735 0.4075 0.4075 0.5390 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20155.18648171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16830130
PAW double counting = 18916.13164819 -18771.66795685
entropy T*S EENTRO = 0.04951593
eigenvalues EBANDS = -2137.01475933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49778326 eV
energy without entropy = -383.54729919 energy(sigma->0) = -383.51428857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4173152E-02 (-0.6016894E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479400 magnetization
Broyden mixing:
rms(total) = 0.60694E-02 rms(broyden)= 0.60543E-02
rms(prec ) = 0.69143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
6.1595 2.8139 2.4417 1.2590 1.2590 1.1882 1.1882 1.1698 1.0455 1.0455
0.8132 0.8132 0.5662 0.4075 0.4075 0.5250 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20156.48670372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16833490
PAW double counting = 18916.20288353 -18771.73744448
entropy T*S EENTRO = 0.05017194
eigenvalues EBANDS = -2135.72114780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50195642 eV
energy without entropy = -383.55212835 energy(sigma->0) = -383.51868040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4405452E-02 (-0.2577159E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479729 magnetization
Broyden mixing:
rms(total) = 0.38365E-02 rms(broyden)= 0.38093E-02
rms(prec ) = 0.43837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
6.5424 2.9867 2.3284 1.6389 1.5332 1.2237 1.2237 1.0535 1.0535 0.9474
0.9474 0.7206 0.6712 0.6712 0.4076 0.4076 0.5292 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20157.62102508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16621763
PAW double counting = 18918.36348485 -18773.89740734
entropy T*S EENTRO = 0.05000224
eigenvalues EBANDS = -2134.58958338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50636187 eV
energy without entropy = -383.55636410 energy(sigma->0) = -383.52302928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2881747E-02 (-0.2075240E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1480864 magnetization
Broyden mixing:
rms(total) = 0.44688E-02 rms(broyden)= 0.44645E-02
rms(prec ) = 0.49847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
7.1403 3.2970 2.3134 1.7958 1.7958 1.1808 1.1808 1.1461 1.0743 1.0743
0.9057 0.9057 0.7525 0.7525 0.5948 0.4076 0.4076 0.5272 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20157.99313314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16150281
PAW double counting = 18919.05776436 -18774.59104616
entropy T*S EENTRO = 0.05016642
eigenvalues EBANDS = -2134.21644712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50924361 eV
energy without entropy = -383.55941003 energy(sigma->0) = -383.52596575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1852520E-02 (-0.1021812E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479712 magnetization
Broyden mixing:
rms(total) = 0.15780E-02 rms(broyden)= 0.15673E-02
rms(prec ) = 0.18006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
7.4390 3.6557 2.3116 2.0114 2.0114 1.1595 1.1595 1.1340 1.1340 0.9562
0.9562 0.9990 0.8984 0.8075 0.8075 0.6153 0.4076 0.4076 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.28818997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15858370
PAW double counting = 18919.28031897 -18774.81391324
entropy T*S EENTRO = 0.05004403
eigenvalues EBANDS = -2133.91988884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51109613 eV
energy without entropy = -383.56114017 energy(sigma->0) = -383.52777748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1245962E-02 (-0.7407185E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478245 magnetization
Broyden mixing:
rms(total) = 0.12064E-02 rms(broyden)= 0.11990E-02
rms(prec ) = 0.13517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
7.8041 4.0137 2.1355 2.1355 1.7817 1.7817 1.1261 1.1261 1.2360 1.2360
0.9719 0.9719 0.9579 0.8023 0.8023 0.7290 0.6238 0.4076 0.4076 0.5255
0.5255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.39648530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15682125
PAW double counting = 18919.77867258 -18775.31254179
entropy T*S EENTRO = 0.04999239
eigenvalues EBANDS = -2133.81075044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51234210 eV
energy without entropy = -383.56233449 energy(sigma->0) = -383.52900623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5877815E-03 (-0.2139324E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478181 magnetization
Broyden mixing:
rms(total) = 0.10542E-02 rms(broyden)= 0.10518E-02
rms(prec ) = 0.11840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
8.0300 4.3480 2.5525 2.5525 1.8641 1.8641 1.1461 1.1461 1.1176 1.1176
0.9506 0.9506 0.9768 0.8483 0.8483 0.7775 0.7775 0.6082 0.4076 0.4076
0.5260 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.47845308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15563005
PAW double counting = 18919.95778014 -18775.49160923
entropy T*S EENTRO = 0.04992486
eigenvalues EBANDS = -2133.72815183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51292988 eV
energy without entropy = -383.56285474 energy(sigma->0) = -383.52957150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3092414E-03 (-0.1147568E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478429 magnetization
Broyden mixing:
rms(total) = 0.51316E-03 rms(broyden)= 0.51205E-03
rms(prec ) = 0.57983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
8.1849 4.9134 2.6853 2.6853 1.9306 1.9306 1.3044 1.3044 1.1391 1.1391
1.0843 1.0843 0.9745 0.9745 0.7997 0.7997 0.8698 0.8009 0.6135 0.4076
0.4076 0.5259 0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.49000851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15488496
PAW double counting = 18919.98216506 -18775.51587639
entropy T*S EENTRO = 0.04997170
eigenvalues EBANDS = -2133.71632515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51323912 eV
energy without entropy = -383.56321082 energy(sigma->0) = -383.52989635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2345323E-03 (-0.9545426E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478214 magnetization
Broyden mixing:
rms(total) = 0.45000E-03 rms(broyden)= 0.44885E-03
rms(prec ) = 0.50179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
8.3776 5.4643 2.7360 2.6658 1.9106 1.9106 1.3668 1.3668 1.1519 1.1519
1.0084 1.0084 1.0099 1.0099 0.9399 0.9399 0.8183 0.8183 0.7516 0.4076
0.4076 0.5259 0.5259 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.51637273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15477423
PAW double counting = 18919.86063761 -18775.39448509
entropy T*S EENTRO = 0.04998101
eigenvalues EBANDS = -2133.68995789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347365 eV
energy without entropy = -383.56345466 energy(sigma->0) = -383.53013399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6542724E-04 (-0.2580215E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478194 magnetization
Broyden mixing:
rms(total) = 0.27137E-03 rms(broyden)= 0.27099E-03
rms(prec ) = 0.30065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
8.4026 5.5151 2.6905 2.6905 2.0273 2.0273 1.3398 1.3398 1.1408 1.1408
1.0389 1.0389 0.9408 0.9408 1.0528 0.9740 0.7906 0.7906 0.7839 0.7839
0.6125 0.4076 0.4076 0.5259 0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.52598584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15475431
PAW double counting = 18919.85083615 -18775.38472015
entropy T*S EENTRO = 0.04998639
eigenvalues EBANDS = -2133.68035915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353908 eV
energy without entropy = -383.56352547 energy(sigma->0) = -383.53020121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2940851E-04 (-0.1055215E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478258 magnetization
Broyden mixing:
rms(total) = 0.17087E-03 rms(broyden)= 0.17019E-03
rms(prec ) = 0.19573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
8.6529 6.0106 3.2888 2.5471 2.2245 1.9304 1.9304 1.2593 1.2593 1.1633
1.1633 1.1930 1.1930 0.9641 0.9641 0.9130 0.9130 0.9144 0.8081 0.8081
0.7847 0.6127 0.5259 0.5259 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.53268453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15472198
PAW double counting = 18919.79292171 -18775.32679535
entropy T*S EENTRO = 0.04998067
eigenvalues EBANDS = -2133.67366218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51356849 eV
energy without entropy = -383.56354915 energy(sigma->0) = -383.53022871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5466095E-04 (-0.2354450E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478428 magnetization
Broyden mixing:
rms(total) = 0.17574E-03 rms(broyden)= 0.17531E-03
rms(prec ) = 0.18908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
8.6979 6.0400 3.3031 2.4034 2.4034 2.0708 2.0708 1.2466 1.2466 1.1449
1.1449 1.1565 1.1565 0.9529 0.9529 0.9434 0.8811 0.8811 0.8134 0.8134
0.4076 0.4076 0.5259 0.5259 0.7648 0.6126 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.54655816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15479754
PAW double counting = 18919.61704072 -18775.15090698
entropy T*S EENTRO = 0.04997323
eigenvalues EBANDS = -2133.65991872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362315 eV
energy without entropy = -383.56359638 energy(sigma->0) = -383.53028089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6705672E-05 (-0.6349236E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1478428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.78024362
-Hartree energ DENC = -20158.54886189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15484147
PAW double counting = 18919.64280061 -18775.17668000
entropy T*S EENTRO = 0.04997821
eigenvalues EBANDS = -2133.65765747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362985 eV
energy without entropy = -383.56360806 energy(sigma->0) = -383.53028926
--------------------------------------------------------------------------------------------------------
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 -57.4290 3 -57.9739 4 -57.6493 5 -57.5645
6 -58.0236 7 -93.0745 8 -93.5284 9 -93.0561 10 -92.7888
11 -92.7823 12 -93.1745 13 -93.5756 14 -93.1402 15 -92.8329
16 -92.7997 17 -79.3744 18 -79.7158 19 -80.4413 20 -80.2508
21 -79.4960 22 -79.8077 23 -80.5012 24 -80.3008 25 -71.9807
26 -72.2363 27 -72.2516 28 -71.9491 29 -72.1605 30 -72.3394
31 -41.7105 32 -41.6169 33 -43.4166 34 -41.2274 35 -41.1820
36 -41.2871 37 -41.7703 38 -41.8047 39 -41.7414 40 -44.7623
41 -44.6904 42 -39.7724 43 -39.7445 44 -39.7029 45 -39.7712
46 -39.7300 47 -39.8141 48 -42.9287 49 -42.9424 50 -42.9175
51 -42.9719 52 -41.7662 53 -41.6792 54 -43.5356 55 -41.3727
56 -41.3085 57 -41.4472 58 -41.8181 59 -41.8467 60 -41.7943
61 -44.8248 62 -44.7493 63 -39.9186 64 -39.8474 65 -39.8622
66 -39.8332 67 -39.7446 68 -39.8005 69 -42.9110 70 -42.9199
71 -43.0456 72 -43.0567
E-fermi : -5.1917 XC(G=0): -1.0403 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0156 2.00000
3 -24.5197 2.00000
4 -24.4569 2.00000
5 -24.1505 2.00000
6 -24.0657 2.00000
7 -23.6415 2.00000
8 -23.5333 2.00000
9 -20.5238 2.00000
10 -20.5107 2.00000
11 -20.3368 2.00000
12 -20.3246 2.00000
13 -19.5596 2.00000
14 -19.5375 2.00000
15 -17.2943 2.00000
16 -17.2357 2.00000
17 -16.7987 2.00000
18 -16.7076 2.00000
19 -16.3926 2.00000
20 -16.2836 2.00000
21 -13.7151 2.00000
22 -13.5994 2.00000
23 -13.3732 2.00000
24 -13.2359 2.00000
25 -12.8121 2.00000
26 -12.7703 2.00000
27 -12.5693 2.00000
28 -12.5195 2.00000
29 -12.2669 2.00000
30 -12.1416 2.00000
31 -11.7028 2.00000
32 -11.6287 2.00000
33 -11.4510 2.00000
34 -11.3564 2.00000
35 -11.3132 2.00000
36 -11.3070 2.00000
37 -10.5630 2.00000
38 -10.5223 2.00000
39 -10.2434 2.00000
40 -10.1826 2.00000
41 -10.0063 2.00000
42 -9.9312 2.00000
43 -9.8524 2.00000
44 -9.7912 2.00000
45 -9.6592 2.00000
46 -9.6298 2.00000
47 -9.5592 2.00000
48 -9.4867 2.00000
49 -9.4580 2.00000
50 -9.3923 2.00000
51 -9.2721 2.00000
52 -9.1707 2.00000
53 -9.1594 2.00000
54 -9.0993 2.00000
55 -9.0865 2.00000
56 -8.9521 2.00000
57 -8.8007 2.00000
58 -8.7280 2.00000
59 -8.6489 2.00000
60 -8.6353 2.00000
61 -8.4757 2.00000
62 -8.4510 2.00000
63 -8.2248 2.00000
64 -8.1963 2.00000
65 -8.1060 2.00000
66 -8.0805 2.00000
67 -7.9342 2.00000
68 -7.9280 2.00000
69 -7.8586 2.00000
70 -7.7984 2.00000
71 -7.5339 2.00000
72 -7.4731 2.00000
73 -7.4299 2.00000
74 -7.3573 2.00000
75 -7.1974 2.00000
76 -7.1043 2.00000
77 -7.0791 2.00000
78 -7.0460 2.00000
79 -6.8755 2.00000
80 -6.8627 2.00000
81 -6.7667 2.00000
82 -6.7390 2.00000
83 -6.7051 2.00000
84 -6.5713 2.00000
85 -6.0989 2.00000
86 -6.0433 2.00000
87 -5.9601 2.00000
88 -5.9006 2.00001
89 -5.4013 2.05883
90 -5.3985 2.05656
91 -5.3498 1.97517
92 -5.3288 1.90943
93 -0.8340 -0.00000
94 -0.7700 -0.00000
95 -0.3720 -0.00000
96 -0.3461 -0.00000
97 -0.2073 -0.00000
98 -0.1093 -0.00000
99 -0.0656 -0.00000
100 -0.0437 -0.00000
101 0.1396 0.00000
102 0.2359 0.00000
103 0.2845 0.00000
104 0.3343 0.00000
105 0.3721 0.00000
106 0.4056 0.00000
107 0.5090 0.00000
108 0.5213 0.00000
109 0.5415 0.00000
110 0.5971 0.00000
111 0.6349 0.00000
112 0.6598 0.00000
113 0.6681 0.00000
114 0.6966 0.00000
115 0.7469 0.00000
116 0.7553 0.00000
117 0.8000 0.00000
118 0.8153 0.00000
119 0.8292 0.00000
120 0.8416 0.00000
121 0.9031 0.00000
122 0.9157 0.00000
123 0.9218 0.00000
124 1.0290 0.00000
125 1.0477 0.00000
126 1.0754 0.00000
127 1.0985 0.00000
128 1.1117 0.00000
129 1.1387 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 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.072 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 1.587 0.001 -0.003 0.131 -0.002
-0.037 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
0.032 -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 5065.79261 3577.74578 5158.22896 590.58225 -452.80292 1366.51874
Hartree 7063.43764 5705.64570 7389.47027 491.75505 -379.90309 1323.69729
E(xc) -723.82264 -724.03930 -723.86459 0.27812 -0.29839 -0.11071
Local -14121.12287-11272.33298-14514.71017 -1074.28319 811.06157 -2692.01865
n-local -65.32375 -63.03377 -64.61807 0.05416 -0.26935 -1.26972
augment 10.96868 10.21048 10.07000 -0.36530 1.46700 -0.05965
Kinetic 2746.04694 2741.97859 2721.45319 -7.77921 20.71110 3.22353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2606345 -11.0627454 -11.2076720 0.2418847 -0.0340817 -0.0191679
in kB -2.0046148 -1.9693867 -1.9951864 0.0430602 -0.0060672 -0.0034123
external PRESSURE = -1.9897293 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 -.112E+01 0.135E+01 0.328E+01 0.121E-03 0.488E-05 0.132E-03
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.320E+00 -.305E+01 -.263E+00 0.228E-03 -.697E-04 -.694E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.250E+00 0.211E-04 -.674E-05 -.163E-05
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0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.284E+01 0.552E+00 0.124E+01 -.466E-03 0.724E-04 -.293E-04
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0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.558E-05 0.466E-05 0.380E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.229E-04 -.877E-05 -.192E-04
0.632E+02 -.602E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 0.304E-04 -.120E-04 -.389E-04
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0.638E+01 -.625E+02 -.270E+02 -.644E+01 0.650E+02 0.289E+02 0.608E-01 -.245E+01 -.190E+01 0.134E-03 -.425E-04 -.457E-04
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0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.214E+00 0.195E+01 0.205E+01 0.125E+01 0.882E-04 0.686E-05 -.822E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.930E-04 0.614E-04 -.125E-03
0.849E+02 -.193E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.675E+01 -.225E+01 0.112E+01 -.268E-03 0.145E-03 -.749E-04
-.197E+02 -.432E+02 -.780E+02 0.230E+02 0.474E+02 0.827E+02 -.337E+01 -.420E+01 -.473E+01 0.208E-03 0.245E-03 0.160E-03
-.452E+02 -.386E+02 0.668E+02 0.499E+02 0.408E+02 -.717E+02 -.478E+01 -.216E+01 0.492E+01 -.426E-03 -.184E-03 0.349E-03
-.577E+01 -.538E+02 -.598E+02 0.694E+01 0.570E+02 0.662E+02 -.117E+01 -.321E+01 -.634E+01 -.135E-03 -.270E-03 -.518E-03
-.194E+02 -.999E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.101E+00 -.523E+01 -.497E-04 -.437E-05 0.385E-04
-.926E+02 0.163E+02 -.781E+01 0.975E+02 -.181E+02 0.697E+01 -.489E+01 0.182E+01 0.843E+00 -.343E-04 0.267E-05 -.250E-05
-.348E+02 -.623E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.689E+01 0.289E+01 -.827E-04 -.844E-04 -.250E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.234E+01 0.852E+02 0.302E-01 0.996E+00 -.529E+01 -.831E-04 0.301E-04 -.581E-05
0.465E+02 0.254E+02 0.763E+01 -.498E+02 -.290E+02 -.996E+01 0.326E+01 0.364E+01 0.233E+01 -.144E-03 0.749E-04 -.457E-04
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.780E+00 -.903E-04 -.689E-04 -.117E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 -.377E-04 -.505E-04 0.307E-04
0.474E+01 -.349E+02 -.734E+02 -.451E+01 0.355E+02 0.787E+02 -.229E+00 -.555E+00 -.532E+01 -.409E-04 -.326E-04 0.774E-04
0.626E+02 -.139E+02 -.366E+00 -.673E+02 0.116E+02 -.736E+00 0.474E+01 0.232E+01 0.110E+01 -.596E-04 -.525E-04 0.238E-04
-.348E+02 -.887E+02 0.866E+02 0.368E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 -.448E-04 -.126E-03 -.393E-05
-.368E+02 -.901E+02 -.711E+02 0.371E+02 0.962E+02 0.768E+02 -.355E+00 -.605E+01 -.570E+01 -.186E-04 -.122E-03 -.500E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.724E+00 0.158E+00 0.298E+01 0.744E-04 0.113E-03 -.505E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.564E-04 0.194E-04 0.631E-04
0.384E+02 0.423E+02 -.570E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 -.227E-03 0.551E-04 0.429E-04
0.820E+01 0.477E+00 0.514E+02 -.873E+01 0.131E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 -.161E-03 0.191E-03 -.735E-04
0.395E+02 -.359E+01 -.263E+02 -.418E+02 0.559E+01 0.265E+02 0.231E+01 -.201E+01 -.198E+00 -.547E-04 0.655E-04 0.902E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.250E+02 0.110E+01 0.285E+01 -.393E+00 -.168E-04 0.642E-04 0.989E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.649E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.873E-04 -.282E-03 -.213E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.279E-03 0.232E-03 -.319E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.435E-03 0.168E-03 -.360E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 0.162E-03 -.395E-03 0.373E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.586E+02 -.319E+02 -.369E-12 -.213E-12 0.249E-12 -.395E+02 0.586E+02 0.318E+02 0.108E-02 0.387E-02 -.674E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07447 10.58431 4.58482 0.014906 -0.006061 -0.009222
7.63443 7.98085 3.85228 -0.001196 -0.012811 0.002962
3.72808 9.15949 3.10385 -0.002896 -0.005850 -0.001370
19.73026 12.73285 7.60509 0.001827 0.012999 0.005676
16.83216 11.57852 7.62312 0.005436 -0.000278 -0.005025
18.23243 15.47518 7.60346 -0.004517 -0.002846 -0.002127
7.69217 9.84410 3.95787 0.022484 0.000633 -0.004759
4.67430 10.75331 3.36933 0.002962 -0.002447 0.016793
10.43745 10.82884 5.09781 -0.006626 -0.041803 0.014254
13.11315 9.53818 5.11061 -0.008217 0.011212 0.001657
10.86872 8.48558 6.96433 -0.005419 0.013126 -0.002779
18.54545 11.45656 6.88688 0.007276 -0.012987 -0.002619
19.65995 14.46567 6.93201 -0.030087 -0.003798 -0.004130
19.45569 8.40404 6.83287 0.001643 0.001187 0.002314
17.50774 6.37568 5.77692 0.016240 0.015624 -0.014848
17.35525 7.29339 8.70047 -0.007946 -0.006466 0.035291
8.07095 10.50655 2.49092 -0.008113 -0.002873 -0.008047
8.89366 10.24791 5.02116 -0.008937 -0.001249 -0.007899
5.40978 11.26882 1.95536 -0.004554 0.000978 -0.009976
3.61479 11.97601 3.77459 -0.015729 0.001748 0.009508
18.47875 11.62128 5.24172 -0.003083 -0.006151 0.012152
19.13817 9.96147 7.25173 0.001664 0.004405 0.000017
19.53365 14.25005 5.27482 0.011120 -0.002640 0.001498
21.08632 15.29399 7.16721 0.026479 0.005990 -0.011575
11.48036 9.57055 5.72291 -0.010532 -0.002295 0.009952
9.99394 9.24136 8.24555 0.007297 0.004185 0.008727
13.77200 11.13232 5.20385 0.020702 0.008673 -0.029007
18.09482 7.36004 7.10454 0.011885 0.005487 -0.018493
18.41067 7.66842 10.00629 -0.003654 0.011518 -0.004307
18.55929 5.12219 5.21708 -0.006057 -0.010219 0.013846
5.72697 10.01138 5.46155 -0.006206 0.000774 0.005238
6.31089 11.60057 4.94711 -0.001380 0.006521 -0.001017
7.30526 10.90865 2.02901 0.005144 -0.002588 0.001110
7.47976 7.52045 4.83939 -0.003512 -0.004481 0.009578
8.58577 7.59934 3.45114 0.000041 0.002738 -0.000794
6.83121 7.63845 3.18240 -0.006878 -0.000563 -0.005663
2.93256 9.28341 2.35295 0.000221 0.000760 0.001298
3.26204 8.80454 4.03677 -0.000323 0.005238 -0.003631
4.40036 8.36327 2.74964 -0.005439 -0.000469 0.000334
4.85475 11.73197 1.30812 0.000322 0.001294 -0.000965
2.76263 11.72904 4.16514 0.014031 -0.001204 -0.004819
10.92856 11.22741 3.75121 0.012179 0.012793 -0.026008
10.40314 12.00405 6.01363 -0.001960 0.019865 0.013883
13.83227 8.49042 5.89851 0.008129 -0.018823 0.008123
13.17567 9.19232 3.65924 0.000879 -0.003975 -0.009827
9.92379 7.50282 6.36092 0.001971 -0.002163 -0.005011
12.05214 7.80063 7.55419 0.004829 -0.002415 -0.000844
9.04558 9.57157 8.08210 -0.007578 -0.005495 -0.008605
10.47352 9.84989 8.90575 -0.002874 -0.005340 -0.006436
14.45772 11.43205 4.51382 -0.005908 -0.008372 -0.000399
13.94807 11.57662 6.10144 0.002157 0.006766 0.030564
19.60707 12.76367 8.70145 0.000796 0.002916 -0.001291
20.75246 12.35800 7.41858 0.003778 0.001567 -0.004820
18.84661 12.46888 4.91418 0.002707 0.003696 -0.001665
16.83640 11.37987 8.70510 -0.004637 0.000140 0.010027
16.17001 10.83997 7.14609 -0.004396 -0.006686 0.002329
16.39923 12.57742 7.45997 -0.006075 0.005182 0.000640
18.20952 16.48364 7.16226 0.000257 0.000986 0.002229
18.29392 15.58533 8.69783 0.001914 0.002298 -0.007622
17.27035 14.99179 7.37555 0.000992 0.003987 0.002684
19.77220 14.99875 4.70569 0.004217 0.000936 -0.001425
21.09869 15.99392 7.83674 -0.002578 0.015879 0.014997
19.80141 8.30230 5.38123 -0.001068 0.001515 0.008353
20.63128 7.99553 7.65501 -0.003299 0.000574 -0.000433
16.25526 5.73604 6.26924 -0.012974 -0.002430 0.005786
17.26345 7.23271 4.58261 -0.000615 -0.001506 0.005927
16.23847 8.28097 8.79463 0.001509 -0.010606 0.000433
16.83921 5.90412 8.87698 0.006550 0.005516 -0.003951
18.60852 8.64090 10.22963 -0.005701 -0.015258 -0.006784
19.22198 7.08698 10.20269 -0.004390 0.003473 -0.000441
19.29740 5.34309 4.55283 -0.001829 0.002151 -0.005698
18.84535 4.36583 5.83541 -0.007358 0.007816 -0.013847
-----------------------------------------------------------------------------------
total drift: -0.000315 -0.011488 -0.004967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5136298542 eV
energy without entropy= -383.5636080618 energy(sigma->0) = -383.53028926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 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 0.678 0.962 0.266 1.905
10 0.679 0.984 0.239 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 1.913
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.949 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 2.945 0.010 4.200
25 0.974 2.194 0.006 3.173
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 2.240 0.014 3.215
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 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 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 0.164
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 0.155
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): 743.221
User time (sec): 651.310
System time (sec): 91.911
Elapsed time (sec): 743.788
Maximum memory used (kb): 1305424.
Average memory used (kb): N/A
Minor page faults: 381056
Major page faults: 0
Voluntary context switches: 13006