iterations/neb0_image04_iter5_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 2024.09.28 23:17:50
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.610 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.65 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.72
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.257 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.473 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.531 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.377- 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)
0.210255700 0.527755320 0.318220940
0.262219180 0.397604550 0.269353290
0.132024110 0.456551370 0.219481730
0.649941330 0.638037750 0.494459300
0.553449170 0.580322960 0.495876840
0.599998260 0.775177340 0.494320700
0.264182870 0.490774480 0.276387320
0.163559530 0.536278490 0.237220310
0.355642880 0.540007830 0.352455860
0.444742180 0.475515470 0.353119410
0.370003500 0.422861760 0.476898260
0.610488150 0.574214140 0.446641990
0.647601760 0.724719000 0.449642130
0.640752420 0.421574680 0.442962250
0.575854170 0.320191600 0.372555360
0.570757530 0.366124010 0.567569090
0.276796870 0.523935280 0.178606130
0.304161190 0.511054260 0.347367230
0.188059520 0.562073760 0.142928610
0.128213600 0.597393930 0.264117510
0.608127260 0.582485310 0.336877850
0.630140310 0.499519500 0.470835710
0.643271540 0.713946210 0.339148350
0.695177750 0.766053750 0.465286220
0.390410570 0.477066770 0.394067140
0.340893470 0.460690210 0.562274920
0.466608630 0.555139210 0.359165360
0.595423140 0.369425130 0.461060160
0.605961900 0.384869870 0.654522530
0.610910950 0.257499190 0.335272960
0.198649230 0.499153550 0.376693880
0.218087290 0.578585030 0.342399650
0.251251610 0.543983280 0.147868970
0.257071440 0.374633090 0.335218380
0.293949720 0.378585030 0.242581830
0.235456550 0.380490230 0.224668330
0.105507350 0.462717250 0.169416400
0.116491170 0.438781180 0.281652240
0.154436050 0.416739170 0.195844770
0.169580120 0.585173370 0.099724710
0.099840140 0.585051330 0.290193550
0.372038960 0.559943410 0.262559400
0.354517300 0.598815000 0.413496310
0.468856990 0.423127470 0.405835350
0.446943480 0.458185200 0.256456600
0.338527880 0.373703880 0.436606870
0.409479040 0.388623370 0.516170360
0.309270280 0.477158740 0.551345860
0.356896870 0.491055300 0.606282660
0.489670680 0.570179740 0.313424890
0.472512080 0.577409720 0.419104350
0.645802760 0.639598190 0.567558270
0.683994500 0.619264630 0.482025450
0.620482110 0.624881980 0.315080850
0.553544940 0.570432380 0.567802160
0.531495930 0.543400750 0.464000320
0.538943590 0.630356620 0.484793110
0.599244400 0.825584510 0.464951230
0.602055010 0.780675060 0.567276330
0.567923660 0.750989660 0.479134930
0.651303600 0.751346130 0.301191100
0.695544530 0.801101280 0.509899760
0.652303200 0.416545580 0.346193500
0.679945120 0.401220700 0.497735620
0.534102350 0.288190130 0.405406810
0.567701600 0.363062540 0.292946300
0.533568510 0.415496120 0.573753160
0.553548320 0.296682360 0.579254230
0.612544410 0.433452110 0.669449460
0.632982770 0.355757720 0.667607510
0.635529200 0.268568450 0.291003400
0.620453680 0.219738580 0.376503780
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)
0.21025570 0.52775532 0.31822094
0.26221918 0.39760455 0.26935329
0.13202411 0.45655137 0.21948173
0.64994133 0.63803775 0.49445930
0.55344917 0.58032296 0.49587684
0.59999826 0.77517734 0.49432070
0.26418287 0.49077448 0.27638732
0.16355953 0.53627849 0.23722031
0.35564288 0.54000783 0.35245586
0.44474218 0.47551547 0.35311941
0.37000350 0.42286176 0.47689826
0.61048815 0.57421414 0.44664199
0.64760176 0.72471900 0.44964213
0.64075242 0.42157468 0.44296225
0.57585417 0.32019160 0.37255536
0.57075753 0.36612401 0.56756909
0.27679687 0.52393528 0.17860613
0.30416119 0.51105426 0.34736723
0.18805952 0.56207376 0.14292861
0.12821360 0.59739393 0.26411751
0.60812726 0.58248531 0.33687785
0.63014031 0.49951950 0.47083571
0.64327154 0.71394621 0.33914835
0.69517775 0.76605375 0.46528622
0.39041057 0.47706677 0.39406714
0.34089347 0.46069021 0.56227492
0.46660863 0.55513921 0.35916536
0.59542314 0.36942513 0.46106016
0.60596190 0.38486987 0.65452253
0.61091095 0.25749919 0.33527296
0.19864923 0.49915355 0.37669388
0.21808729 0.57858503 0.34239965
0.25125161 0.54398328 0.14786897
0.25707144 0.37463309 0.33521838
0.29394972 0.37858503 0.24258183
0.23545655 0.38049023 0.22466833
0.10550735 0.46271725 0.16941640
0.11649117 0.43878118 0.28165224
0.15443605 0.41673917 0.19584477
0.16958012 0.58517337 0.09972471
0.09984014 0.58505133 0.29019355
0.37203896 0.55994341 0.26255940
0.35451730 0.59881500 0.41349631
0.46885699 0.42312747 0.40583535
0.44694348 0.45818520 0.25645660
0.33852788 0.37370388 0.43660687
0.40947904 0.38862337 0.51617036
0.30927028 0.47715874 0.55134586
0.35689687 0.49105530 0.60628266
0.48967068 0.57017974 0.31342489
0.47251208 0.57740972 0.41910435
0.64580276 0.63959819 0.56755827
0.68399450 0.61926463 0.48202545
0.62048211 0.62488198 0.31508085
0.55354494 0.57043238 0.56780216
0.53149593 0.54340075 0.46400032
0.53894359 0.63035662 0.48479311
0.59924440 0.82558451 0.46495123
0.60205501 0.78067506 0.56727633
0.56792366 0.75098966 0.47913493
0.65130360 0.75134613 0.30119110
0.69554453 0.80110128 0.50989976
0.65230320 0.41654558 0.34619350
0.67994512 0.40122070 0.49773562
0.53410235 0.28819013 0.40540681
0.56770160 0.36306254 0.29294630
0.53356851 0.41549612 0.57375316
0.55354832 0.29668236 0.57925423
0.61254441 0.43345211 0.66944946
0.63298277 0.35575772 0.66760751
0.63552920 0.26856845 0.29100340
0.62045368 0.21973858 0.37650378
position of ions in cartesian coordinates (Angst):
6.30767100 10.55510640 4.77331410
7.86657540 7.95209100 4.04029935
3.96072330 9.13102740 3.29222595
19.49823990 12.76075500 7.41688950
16.60347510 11.60645920 7.43815260
17.99994780 15.50354680 7.41481050
7.92548610 9.81548960 4.14580980
4.90678590 10.72556980 3.55830465
10.66928640 10.80015660 5.28683790
13.34226540 9.51030940 5.29679115
11.10010500 8.45723520 7.15347390
18.31464450 11.48428280 6.69962985
19.42805280 14.49438000 6.74463195
19.22257260 8.43149360 6.64443375
17.27562510 6.40383200 5.58833040
17.12272590 7.32248020 8.51353635
8.30390610 10.47870560 2.67909195
9.12483570 10.22108520 5.21050845
5.64178560 11.24147520 2.14392915
3.84640800 11.94787860 3.96176265
18.24381780 11.64970620 5.05316775
18.90420930 9.99039000 7.06253565
19.29814620 14.27892420 5.08722525
20.85533250 15.32107500 6.97929330
11.71231710 9.54133540 5.91100710
10.22680410 9.21380420 8.43412380
13.99825890 11.10278420 5.38748040
17.86269420 7.38850260 6.91590240
18.17885700 7.69739740 9.81783795
18.32732850 5.14998380 5.02909440
5.95947690 9.98307100 5.65040820
6.54261870 11.57170060 5.13599475
7.53754830 10.87966560 2.21803455
7.71214320 7.49266180 5.02827570
8.81849160 7.57170060 3.63872745
7.06369650 7.60980460 3.37002495
3.16522050 9.25434500 2.54124600
3.49473510 8.77562360 4.22478360
4.63308150 8.33478340 2.93767155
5.08740360 11.70346740 1.49587065
2.99520420 11.70102660 4.35290325
11.16116880 11.19886820 3.93839100
10.63551900 11.97630000 6.20244465
14.06570970 8.46254940 6.08753025
13.40830440 9.16370400 3.84684900
10.15583640 7.47407760 6.54910305
12.28437120 7.77246740 7.74255540
9.27810840 9.54317480 8.27018790
10.70690610 9.82110600 9.09423990
14.69012040 11.40359480 4.70137335
14.17536240 11.54819440 6.28656525
19.37408280 12.79196380 8.51337405
20.51983500 12.38529260 7.23038175
18.61446330 12.49763960 4.72621275
16.60634820 11.40864760 8.51703240
15.94487790 10.86801500 6.96000480
16.16830770 12.60713240 7.27189665
17.97733200 16.51169020 6.97426845
18.06165030 15.61350120 8.50914495
17.03770980 15.01979320 7.18702395
19.53910800 15.02692260 4.51786650
20.86633590 16.02202560 7.64849640
19.56909600 8.33091160 5.19290250
20.39835360 8.02441400 7.46603430
16.02307050 5.76380260 6.08110215
17.03104800 7.26125080 4.39419450
16.00705530 8.30992240 8.60629740
16.60644960 5.93364720 8.68881345
18.37633230 8.66904220 10.04174190
18.98948310 7.11515440 10.01411265
19.06587600 5.37136900 4.36505100
18.61361040 4.39477160 5.64755670
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1429 (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) : 0.1449578E+04 (-0.4420017E+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 = 14404.68674830
-Hartree energ DENC = -19922.59215169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94671358
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00987859
eigenvalues EBANDS = -1102.32334903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.57779194 eV
energy without entropy = 1449.56791335 energy(sigma->0) = 1449.57449908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224145E+04 (-0.1149589E+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 = 14404.68674830
-Hartree energ DENC = -19922.59215169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94671358
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05486804
eigenvalues EBANDS = -2326.51301415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.43311626 eV
energy without entropy = 225.37824822 energy(sigma->0) = 225.41482692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877322E+03 (-0.5843904E+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 = 14404.68674830
-Hartree energ DENC = -19922.59215169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94671358
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02207868
eigenvalues EBANDS = -2914.21242608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.29908502 eV
energy without entropy = -362.32116370 energy(sigma->0) = -362.30644458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7099050E+02 (-0.7072934E+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 = 14404.68674830
-Hartree energ DENC = -19922.59215169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94671358
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03933368
eigenvalues EBANDS = -2985.22017710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28958104 eV
energy without entropy = -433.32891472 energy(sigma->0) = -433.30269227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588354E+01 (-0.1585909E+01)
number of electron 184.0000104 magnetization
augmentation part 8.2844115 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -19922.59215169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94671358
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03956152
eigenvalues EBANDS = -2986.80875867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87793477 eV
energy without entropy = -434.91749629 energy(sigma->0) = -434.89112194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586381E+02 (-0.1475516E+02)
number of electron 184.0000086 magnetization
augmentation part 6.3921518 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20350.90327382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22173994
PAW double counting = 10122.54510396 -9977.05181116
entropy T*S EENTRO = 0.04933750
eigenvalues EBANDS = -2532.80367434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01412401 eV
energy without entropy = -389.06346151 energy(sigma->0) = -389.03056984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448333E+01 (-0.1353307E+01)
number of electron 184.0000084 magnetization
augmentation part 6.1000444 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20493.88044783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41682262
PAW double counting = 15018.83959233 -14874.06812019
entropy T*S EENTRO = 0.02860106
eigenvalues EBANDS = -2393.83069317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56579128 eV
energy without entropy = -385.59439234 energy(sigma->0) = -385.57532497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459941E+01 (-0.2246166E+00)
number of electron 184.0000085 magnetization
augmentation part 6.1958080 magnetization
Broyden mixing:
rms(total) = 0.43518E+00 rms(broyden)= 0.43510E+00
rms(prec ) = 0.45448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2715 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20567.21919971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38222220
PAW double counting = 17231.53652487 -17086.97587115
entropy T*S EENTRO = 0.03567575
eigenvalues EBANDS = -2322.79365570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10584984 eV
energy without entropy = -384.14152559 energy(sigma->0) = -384.11774176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5414101E+00 (-0.1643209E+00)
number of electron 184.0000085 magnetization
augmentation part 6.1684497 magnetization
Broyden mixing:
rms(total) = 0.13083E+00 rms(broyden)= 0.13069E+00
rms(prec ) = 0.14908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.2882 1.1087 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20649.96057811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56282811
PAW double counting = 18923.42257673 -18779.16970779
entropy T*S EENTRO = 0.01859531
eigenvalues EBANDS = -2243.36660792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56443977 eV
energy without entropy = -383.58303508 energy(sigma->0) = -383.57063820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7946868E-01 (-0.1704428E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1599131 magnetization
Broyden mixing:
rms(total) = 0.91746E-01 rms(broyden)= 0.91687E-01
rms(prec ) = 0.10841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.2935 1.1685 0.9876 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20667.08266061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00230029
PAW double counting = 18984.76387703 -18840.48084892
entropy T*S EENTRO = 0.03651843
eigenvalues EBANDS = -2226.65261121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48497109 eV
energy without entropy = -383.52148953 energy(sigma->0) = -383.49714390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3313436E-01 (-0.8859381E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1575638 magnetization
Broyden mixing:
rms(total) = 0.68078E-01 rms(broyden)= 0.67941E-01
rms(prec ) = 0.83376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.1642 1.6688 1.0509 1.0509 0.7661 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20681.02773251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27793905
PAW double counting = 19004.66610921 -18860.33972273
entropy T*S EENTRO = 0.04406542
eigenvalues EBANDS = -2213.00094907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45183673 eV
energy without entropy = -383.49590215 energy(sigma->0) = -383.46652520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1748637E-01 (-0.2003855E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1539902 magnetization
Broyden mixing:
rms(total) = 0.66865E-01 rms(broyden)= 0.66652E-01
rms(prec ) = 0.80706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.1875 1.6975 1.0009 1.0009 0.9674 0.9674 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20695.51141779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52173156
PAW double counting = 18984.82833921 -18840.45568752
entropy T*S EENTRO = 0.04631716
eigenvalues EBANDS = -2198.79208688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43435036 eV
energy without entropy = -383.48066753 energy(sigma->0) = -383.44978942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6449996E-02 (-0.1113391E-01)
number of electron 184.0000084 magnetization
augmentation part 6.1508500 magnetization
Broyden mixing:
rms(total) = 0.72080E-01 rms(broyden)= 0.71849E-01
rms(prec ) = 0.85361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.3038 2.3038 1.1401 1.1401 0.9384 0.6946 0.6946 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20703.77980936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67235702
PAW double counting = 18987.80176941 -18843.41458631
entropy T*S EENTRO = 0.04686688
eigenvalues EBANDS = -2190.68295189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42790037 eV
energy without entropy = -383.47476724 energy(sigma->0) = -383.44352266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9133773E-02 (-0.9832390E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1532358 magnetization
Broyden mixing:
rms(total) = 0.64852E-01 rms(broyden)= 0.64529E-01
rms(prec ) = 0.73907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.6692 2.6692 1.0886 1.0886 0.9385 0.9020 0.9020 0.3803 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20718.42442957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88552872
PAW double counting = 18969.17108277 -18824.74443650
entropy T*S EENTRO = 0.04866966
eigenvalues EBANDS = -2176.28363557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41876659 eV
energy without entropy = -383.46743625 energy(sigma->0) = -383.43498981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5489810E-02 (-0.2024482E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1510456 magnetization
Broyden mixing:
rms(total) = 0.26424E-01 rms(broyden)= 0.26251E-01
rms(prec ) = 0.33692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
3.2280 2.5188 0.9308 0.9308 1.0604 1.0604 1.0287 0.7189 0.3360 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20731.78394164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07535968
PAW double counting = 18949.26662894 -18804.81645470
entropy T*S EENTRO = 0.04828834
eigenvalues EBANDS = -2163.13161131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41327678 eV
energy without entropy = -383.46156512 energy(sigma->0) = -383.42937290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4767943E-02 (-0.6994122E-03)
number of electron 184.0000085 magnetization
augmentation part 6.1490631 magnetization
Broyden mixing:
rms(total) = 0.15031E-01 rms(broyden)= 0.14993E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
3.4294 2.4912 1.2190 1.2190 0.8722 0.8722 0.9529 0.9529 0.7497 0.3401
0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20740.48384767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17531407
PAW double counting = 18936.09809703 -18791.64044141
entropy T*S EENTRO = 0.04934986
eigenvalues EBANDS = -2154.54497051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41804473 eV
energy without entropy = -383.46739459 energy(sigma->0) = -383.43449468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9693026E-02 (-0.7881117E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1478889 magnetization
Broyden mixing:
rms(total) = 0.25650E-01 rms(broyden)= 0.25561E-01
rms(prec ) = 0.29522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
3.5802 2.4965 1.2706 1.2706 0.9954 0.9954 1.1268 0.8527 0.8527 0.8467
0.3436 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20746.94173894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21714306
PAW double counting = 18927.70675821 -18783.24802736
entropy T*S EENTRO = 0.05110961
eigenvalues EBANDS = -2148.14143623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42773775 eV
energy without entropy = -383.47884736 energy(sigma->0) = -383.44477429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8793986E-02 (-0.7107164E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1481732 magnetization
Broyden mixing:
rms(total) = 0.15267E-01 rms(broyden)= 0.15206E-01
rms(prec ) = 0.17344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
4.0505 2.4874 2.0113 1.1757 1.0092 1.0092 0.8958 0.8958 0.7220 0.7220
0.7014 0.3418 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20752.03633784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23926321
PAW double counting = 18924.40292779 -18779.94230913
entropy T*S EENTRO = 0.04977750
eigenvalues EBANDS = -2143.07830717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43653174 eV
energy without entropy = -383.48630924 energy(sigma->0) = -383.45312424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3016550E-02 (-0.1645985E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1482754 magnetization
Broyden mixing:
rms(total) = 0.13059E-01 rms(broyden)= 0.13051E-01
rms(prec ) = 0.15130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.9021 2.4989 2.4989 0.7967 0.7967 1.1711 1.0530 1.0530 0.8572 0.8572
0.7355 0.7355 0.3426 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20754.84216550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25626312
PAW double counting = 18920.29755193 -18775.83574609
entropy T*S EENTRO = 0.05004489
eigenvalues EBANDS = -2140.29395053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43954829 eV
energy without entropy = -383.48959318 energy(sigma->0) = -383.45622992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5958493E-02 (-0.1343651E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1482407 magnetization
Broyden mixing:
rms(total) = 0.46057E-02 rms(broyden)= 0.45723E-02
rms(prec ) = 0.59370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
5.4254 2.7168 2.4148 1.2110 1.1229 1.1229 0.8149 0.8149 0.8528 0.8528
0.8627 0.8627 0.7122 0.3426 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20758.23176159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27178855
PAW double counting = 18920.75972325 -18776.29795640
entropy T*S EENTRO = 0.05025725
eigenvalues EBANDS = -2136.92601174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44550678 eV
energy without entropy = -383.49576403 energy(sigma->0) = -383.46225920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5498475E-02 (-0.4177191E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1482263 magnetization
Broyden mixing:
rms(total) = 0.35397E-02 rms(broyden)= 0.35310E-02
rms(prec ) = 0.45300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
5.9962 2.9455 2.4091 1.6816 0.8439 0.8439 1.1557 1.1557 0.9077 0.9077
0.7804 0.7804 0.7949 0.7949 0.3426 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20759.68372126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27024756
PAW double counting = 18922.18354504 -18777.72095029
entropy T*S EENTRO = 0.05044472
eigenvalues EBANDS = -2135.47902494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45100526 eV
energy without entropy = -383.50144998 energy(sigma->0) = -383.46782016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6941826E-02 (-0.5086012E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1481646 magnetization
Broyden mixing:
rms(total) = 0.44308E-02 rms(broyden)= 0.44231E-02
rms(prec ) = 0.49920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
6.6355 3.3720 2.3681 2.3681 0.8189 0.8189 1.1041 1.1041 0.8488 0.8488
1.0284 0.9593 0.9593 0.7096 0.7096 0.3426 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20760.91332810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26224391
PAW double counting = 18927.30438857 -18782.84061568
entropy T*S EENTRO = 0.05016541
eigenvalues EBANDS = -2134.24925509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45794708 eV
energy without entropy = -383.50811249 energy(sigma->0) = -383.47466889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3559175E-02 (-0.2003953E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1482255 magnetization
Broyden mixing:
rms(total) = 0.28418E-02 rms(broyden)= 0.28365E-02
rms(prec ) = 0.32572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
7.1315 3.5101 2.3861 2.3861 0.8064 0.8064 1.0372 1.0372 1.0901 1.0901
1.0410 0.8444 0.8444 0.6839 0.6732 0.6732 0.3426 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.45833815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25771631
PAW double counting = 18929.50064948 -18785.03614118
entropy T*S EENTRO = 0.05035623
eigenvalues EBANDS = -2133.70420285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46150626 eV
energy without entropy = -383.51186249 energy(sigma->0) = -383.47829167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9904589E-03 (-0.4811047E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1481849 magnetization
Broyden mixing:
rms(total) = 0.23853E-02 rms(broyden)= 0.23837E-02
rms(prec ) = 0.26953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
7.2755 3.5877 2.4641 2.4641 0.8183 0.8183 1.1061 1.1061 1.1596 0.8443
0.8443 0.9844 0.9844 0.8488 0.8488 0.7370 0.2925 0.3426 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.70350538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25675368
PAW double counting = 18928.98045531 -18784.51573990
entropy T*S EENTRO = 0.05027157
eigenvalues EBANDS = -2133.45918590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46249672 eV
energy without entropy = -383.51276829 energy(sigma->0) = -383.47925391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1202312E-02 (-0.1013796E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1479549 magnetization
Broyden mixing:
rms(total) = 0.15554E-02 rms(broyden)= 0.15411E-02
rms(prec ) = 0.17400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
7.5155 3.7835 2.4926 2.4926 1.4748 0.8115 0.8115 1.2393 0.9770 0.9770
0.8871 0.8871 0.9935 0.9935 0.7582 0.7582 0.7804 0.3426 0.2925 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.78732938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25565042
PAW double counting = 18928.14008222 -18783.67557810
entropy T*S EENTRO = 0.05038054
eigenvalues EBANDS = -2133.37535863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46369903 eV
energy without entropy = -383.51407956 energy(sigma->0) = -383.48049254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6836608E-03 (-0.2911907E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1479247 magnetization
Broyden mixing:
rms(total) = 0.20035E-02 rms(broyden)= 0.20021E-02
rms(prec ) = 0.21908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
7.7309 4.1307 2.4767 2.4767 1.8577 0.8172 0.8172 1.2104 1.0612 1.0612
0.9312 0.9312 0.8965 0.8965 0.8275 0.8275 0.7386 0.7386 0.2925 0.3426
0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.87531350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25467581
PAW double counting = 18927.49289370 -18783.02851042
entropy T*S EENTRO = 0.05039023
eigenvalues EBANDS = -2133.28697241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46438269 eV
energy without entropy = -383.51477292 energy(sigma->0) = -383.48117943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4485474E-03 (-0.1643324E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1479557 magnetization
Broyden mixing:
rms(total) = 0.84590E-03 rms(broyden)= 0.84421E-03
rms(prec ) = 0.95463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
8.1607 4.7692 2.6208 2.6208 2.0837 1.2688 0.8200 0.8200 1.0215 1.0215
1.0984 1.0984 0.8627 0.8627 0.9367 0.8780 0.8780 0.7716 0.7716 0.2925
0.3426 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.92302533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25413917
PAW double counting = 18927.77453396 -18783.31029742
entropy T*S EENTRO = 0.05036195
eigenvalues EBANDS = -2133.23899747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46483124 eV
energy without entropy = -383.51519319 energy(sigma->0) = -383.48161855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3794200E-03 (-0.2225675E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1480264 magnetization
Broyden mixing:
rms(total) = 0.34525E-03 rms(broyden)= 0.34174E-03
rms(prec ) = 0.41015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
8.2800 5.1776 2.7122 2.5628 2.0688 1.2966 1.2966 0.9978 0.9978 0.8209
0.8209 1.1137 1.1137 0.8478 0.8478 0.8288 0.8288 0.8471 0.7747 0.7747
0.2925 0.3426 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.96310785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25320846
PAW double counting = 18927.59197223 -18783.12770800
entropy T*S EENTRO = 0.05033618
eigenvalues EBANDS = -2133.19836558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46521066 eV
energy without entropy = -383.51554684 energy(sigma->0) = -383.48198938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1099442E-03 (-0.3080784E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1480178 magnetization
Broyden mixing:
rms(total) = 0.31694E-03 rms(broyden)= 0.31655E-03
rms(prec ) = 0.36654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
8.5180 5.2694 3.1632 2.6793 2.1988 1.3726 1.3726 1.1055 1.1055 0.8206
0.8206 1.2709 0.8596 0.8596 0.8792 0.8792 0.9225 0.9225 0.8847 0.7651
0.7651 0.2925 0.3426 0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20761.97999886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25332613
PAW double counting = 18927.58520726 -18783.12104052
entropy T*S EENTRO = 0.05035491
eigenvalues EBANDS = -2133.18162342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46532060 eV
energy without entropy = -383.51567551 energy(sigma->0) = -383.48210557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1220261E-03 (-0.3791422E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1480159 magnetization
Broyden mixing:
rms(total) = 0.19640E-03 rms(broyden)= 0.19609E-03
rms(prec ) = 0.22270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
8.5001 5.7089 3.0746 2.6662 2.0664 2.0664 0.8205 0.8205 1.2645 1.2645
1.0068 1.0068 1.1485 1.1485 0.2925 0.3426 0.8506 0.8506 1.0191 0.8142
0.8142 0.7655 0.7655 0.8218 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20762.00659781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25325192
PAW double counting = 18927.23620721 -18782.77201388
entropy T*S EENTRO = 0.05033893
eigenvalues EBANDS = -2133.15508290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46544263 eV
energy without entropy = -383.51578156 energy(sigma->0) = -383.48222227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4155904E-04 (-0.1793132E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1480112 magnetization
Broyden mixing:
rms(total) = 0.15234E-03 rms(broyden)= 0.15207E-03
rms(prec ) = 0.17135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
8.6281 5.7747 3.5414 2.5542 2.2790 1.8161 1.8161 1.0823 1.0823 0.8205
0.8205 1.2179 1.2179 1.0032 0.9783 0.9783 0.8502 0.8502 0.8548 0.8548
0.2925 0.3426 0.8297 0.7561 0.7561 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20762.01006057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25322692
PAW double counting = 18927.43548919 -18782.97131832
entropy T*S EENTRO = 0.05034493
eigenvalues EBANDS = -2133.15162022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46548419 eV
energy without entropy = -383.51582911 energy(sigma->0) = -383.48226583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2880763E-04 (-0.1156994E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1480065 magnetization
Broyden mixing:
rms(total) = 0.15778E-03 rms(broyden)= 0.15755E-03
rms(prec ) = 0.17434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.7649 6.1563 3.7697 2.4728 2.4728 1.8035 1.8035 1.2794 1.2794 0.8204
0.8204 1.2420 1.0303 1.0303 1.0621 1.0621 0.2925 0.3426 0.8490 0.8490
0.8516 0.8516 0.7735 0.7735 0.8013 0.8013 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20762.02182252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25342095
PAW double counting = 18927.49469903 -18783.03051494
entropy T*S EENTRO = 0.05033975
eigenvalues EBANDS = -2133.14008916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46551299 eV
energy without entropy = -383.51585274 energy(sigma->0) = -383.48229291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1213065E-04 (-0.7848115E-07)
number of electron 184.0000084 magnetization
augmentation part 6.1480132 magnetization
Broyden mixing:
rms(total) = 0.96034E-04 rms(broyden)= 0.95702E-04
rms(prec ) = 0.10354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
8.7667 6.2356 3.8638 2.5783 2.5783 1.8336 1.6038 1.3031 1.3031 1.4194
0.8204 0.8204 1.0266 1.0266 1.0622 1.0622 0.2925 0.3426 0.8516 0.8516
0.8669 0.8669 0.8310 0.8310 0.7526 0.7526 0.7708 0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20762.02113845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25331102
PAW double counting = 18927.55246638 -18783.08827036
entropy T*S EENTRO = 0.05033989
eigenvalues EBANDS = -2133.14068750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46552512 eV
energy without entropy = -383.51586501 energy(sigma->0) = -383.48230509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5012496E-05 (-0.3030766E-07)
number of electron 184.0000084 magnetization
augmentation part 6.1480132 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.68674830
-Hartree energ DENC = -20762.02128141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25327192
PAW double counting = 18927.55376548 -18783.08955708
entropy T*S EENTRO = 0.05033672
eigenvalues EBANDS = -2133.14051967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46553014 eV
energy without entropy = -383.51586686 energy(sigma->0) = -383.48230904
--------------------------------------------------------------------------------------------------------
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 -57.5851 2 -57.4245 3 -57.9657 4 -57.6545 5 -57.5637
6 -58.0267 7 -93.0685 8 -93.5225 9 -93.0512 10 -92.7787
11 -92.7669 12 -93.1832 13 -93.5814 14 -93.1337 15 -92.8172
16 -92.7810 17 -79.3692 18 -79.7110 19 -80.4317 20 -80.2474
21 -79.5151 22 -79.8139 23 -80.5044 24 -80.3083 25 -71.9716
26 -72.2127 27 -72.2497 28 -71.9308 29 -72.1440 30 -72.3211
31 -41.7020 32 -41.6071 33 -43.4138 34 -41.2198 35 -41.1744
36 -41.2825 37 -41.7613 38 -41.7986 39 -41.7301 40 -44.7586
41 -44.6951 42 -39.7534 43 -39.7357 44 -39.6925 45 -39.7605
46 -39.7171 47 -39.7945 48 -42.9096 49 -42.9303 50 -42.8946
51 -42.9645 52 -41.7703 53 -41.6874 54 -43.5376 55 -41.4165
56 -41.3538 57 -41.4775 58 -41.8258 59 -41.8488 60 -41.7969
61 -44.8240 62 -44.7488 63 -39.9118 64 -39.8436 65 -39.8407
66 -39.8214 67 -39.7284 68 -39.7855 69 -42.9070 70 -42.9074
71 -43.0255 72 -43.0489
E-fermi : -5.1743 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0692 2.00000
2 -25.0098 2.00000
3 -24.5246 2.00000
4 -24.4539 2.00000
5 -24.1604 2.00000
6 -24.0620 2.00000
7 -23.6499 2.00000
8 -23.5300 2.00000
9 -20.5144 2.00000
10 -20.5086 2.00000
11 -20.3243 2.00000
12 -20.3199 2.00000
13 -19.5434 2.00000
14 -19.5330 2.00000
15 -17.3020 2.00000
16 -17.2269 2.00000
17 -16.8186 2.00000
18 -16.6995 2.00000
19 -16.4176 2.00000
20 -16.2759 2.00000
21 -13.7189 2.00000
22 -13.5950 2.00000
23 -13.3753 2.00000
24 -13.2292 2.00000
25 -12.8063 2.00000
26 -12.7542 2.00000
27 -12.5714 2.00000
28 -12.5147 2.00000
29 -12.2630 2.00000
30 -12.1358 2.00000
31 -11.7015 2.00000
32 -11.6254 2.00000
33 -11.4363 2.00000
34 -11.3489 2.00000
35 -11.3056 2.00000
36 -11.2997 2.00000
37 -10.5623 2.00000
38 -10.5151 2.00000
39 -10.2499 2.00000
40 -10.1741 2.00000
41 -10.0187 2.00000
42 -9.9217 2.00000
43 -9.8580 2.00000
44 -9.7827 2.00000
45 -9.6585 2.00000
46 -9.6371 2.00000
47 -9.5523 2.00000
48 -9.5232 2.00000
49 -9.4477 2.00000
50 -9.3918 2.00000
51 -9.2870 2.00000
52 -9.1904 2.00000
53 -9.1632 2.00000
54 -9.1017 2.00000
55 -9.0787 2.00000
56 -8.9401 2.00000
57 -8.8116 2.00000
58 -8.7145 2.00000
59 -8.6408 2.00000
60 -8.6322 2.00000
61 -8.4736 2.00000
62 -8.4411 2.00000
63 -8.2229 2.00000
64 -8.1780 2.00000
65 -8.1088 2.00000
66 -8.0707 2.00000
67 -7.9256 2.00000
68 -7.9223 2.00000
69 -7.8636 2.00000
70 -7.7904 2.00000
71 -7.5289 2.00000
72 -7.4613 2.00000
73 -7.4349 2.00000
74 -7.3502 2.00000
75 -7.1936 2.00000
76 -7.1089 2.00000
77 -7.0603 2.00000
78 -7.0398 2.00000
79 -6.8791 2.00000
80 -6.8524 2.00000
81 -6.7728 2.00000
82 -6.7303 2.00000
83 -6.7109 2.00000
84 -6.5648 2.00000
85 -6.0974 2.00000
86 -6.0492 2.00000
87 -5.9515 2.00000
88 -5.8914 2.00000
89 -5.3846 2.05937
90 -5.3844 2.05921
91 -5.3345 1.98067
92 -5.3091 1.90074
93 -0.8341 -0.00000
94 -0.7634 -0.00000
95 -0.3707 -0.00000
96 -0.3104 -0.00000
97 -0.1951 -0.00000
98 -0.1078 -0.00000
99 -0.0476 -0.00000
100 -0.0146 -0.00000
101 0.1497 0.00000
102 0.2528 0.00000
103 0.2881 0.00000
104 0.3431 0.00000
105 0.3853 0.00000
106 0.4088 0.00000
107 0.5253 0.00000
108 0.5365 0.00000
109 0.5621 0.00000
110 0.6125 0.00000
111 0.6559 0.00000
112 0.6682 0.00000
113 0.6767 0.00000
114 0.7045 0.00000
115 0.7505 0.00000
116 0.7775 0.00000
117 0.8078 0.00000
118 0.8210 0.00000
119 0.8407 0.00000
120 0.8559 0.00000
121 0.9117 0.00000
122 0.9223 0.00000
123 0.9356 0.00000
124 1.0518 0.00000
125 1.0635 0.00000
126 1.0820 0.00000
127 1.0980 0.00000
128 1.1176 0.00000
129 1.1617 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 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -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 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.102 0.204 -0.037 0.015 0.032 -0.006
-3.071 1.328 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 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 0.005 -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 5001.11049 3982.92144 5420.64204 646.52270 -455.56967 1353.75900
Hartree 6976.95901 6117.49869 7667.57089 545.98822 -383.66602 1302.52503
E(xc) -723.84416 -724.14683 -723.93349 0.27412 -0.29982 -0.05593
Local -13969.53879-12089.50730-15055.61795 -1184.58478 817.54727 -2657.97373
n-local -65.24936 -62.93814 -64.76918 0.02600 -0.22099 -1.29168
augment 10.94561 10.20048 10.08090 -0.36413 1.46120 -0.05789
Kinetic 2746.20285 2742.20003 2722.19770 -7.51461 20.78730 3.49520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6516073 -11.0088789 -11.0663451 0.3475233 0.0392676 0.4000059
in kB -1.8961960 -1.9597973 -1.9700275 0.0618660 0.0069904 0.0712089
external PRESSURE = -1.9420069 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.309E+02 -.107E+03 -.966E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.328E+01 -.757E-04 -.601E-05 0.280E-04
0.566E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.304E+00 -.302E+01 -.263E+00 0.223E-06 -.944E-04 -.768E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.250E+00 -.374E-04 0.337E-04 -.786E-05
-.129E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.168E+00 0.259E+01 -.236E-04 -.503E-04 0.316E-04
0.711E+02 -.606E+02 -.942E+02 -.683E+02 0.600E+02 0.929E+02 -.277E+01 0.768E+00 0.129E+01 0.164E-05 -.133E-04 0.830E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.165E+01 0.126E+01 0.141E-04 -.115E-03 0.103E-03
0.833E+02 0.549E+02 -.114E+01 -.854E+02 -.567E+02 -.443E+00 0.218E+01 0.182E+01 0.159E+01 -.143E-03 -.771E-04 -.224E-03
0.116E+03 0.230E+02 -.218E+02 -.116E+03 -.259E+02 0.235E+02 0.161E+00 0.287E+01 -.163E+01 -.553E-04 0.308E-04 -.103E-05
-.238E+02 -.159E+03 0.266E+02 0.254E+02 0.162E+03 -.278E+02 -.163E+01 -.248E+01 0.120E+01 0.108E-03 0.407E-03 -.179E-03
-.465E+02 0.962E+02 0.766E+02 0.480E+02 -.971E+02 -.775E+02 -.158E+01 0.816E+00 0.927E+00 0.590E-03 0.146E-03 -.122E-03
0.168E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.199E+00 0.218E+01 -.142E+01 0.980E-04 -.377E-03 0.113E-03
-.350E+02 -.510E+02 -.468E+02 0.333E+02 0.537E+02 0.473E+02 0.170E+01 -.269E+01 -.512E+00 -.295E-04 0.574E-04 -.114E-04
-.416E+02 -.889E+02 -.563E+02 0.396E+02 0.886E+02 0.589E+02 0.203E+01 0.365E+00 -.263E+01 -.103E-05 -.105E-03 -.193E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.194E+01 0.231E+01 0.149E+01 0.148E-03 -.158E-03 0.157E-03
0.532E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.183E+01 0.367E+00 0.157E+01 0.365E-05 0.110E-05 0.361E-04
0.745E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.173E+00 -.197E+01 0.500E-03 0.112E-03 0.629E-03
-.867E+02 -.654E+02 0.261E+03 0.123E+03 0.628E+02 -.271E+03 -.360E+02 0.258E+01 0.104E+02 0.879E-04 -.420E-04 -.222E-03
0.750E+02 -.557E+02 -.103E+03 -.819E+02 0.528E+02 0.121E+03 0.693E+01 0.289E+01 -.177E+02 -.769E-04 0.790E-04 -.219E-03
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.287E-04 -.736E-04 -.129E-03
0.233E+03 -.228E+03 -.517E+02 -.217E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.861E+01 -.678E-04 0.912E-05 0.132E-03
-.346E+02 0.215E+02 0.293E+03 0.195E+02 -.503E+02 -.312E+03 0.151E+02 0.288E+02 0.186E+02 0.730E-04 -.472E-04 -.104E-03
-.207E+03 0.461E+02 -.839E+02 0.212E+03 -.445E+02 0.987E+02 -.533E+01 -.166E+01 -.147E+02 0.655E-04 -.200E-03 0.134E-03
-.854E+02 -.119E+03 0.250E+03 0.746E+02 0.866E+02 -.256E+03 0.107E+02 0.327E+02 0.557E+01 0.243E-04 -.189E-03 -.118E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.466E+01 -.264E+02 0.139E+02 0.233E+02 -.112E-03 -.169E-03 0.711E-04
-.541E+01 0.498E+02 -.610E+01 0.524E+01 -.514E+02 0.651E+01 0.120E+00 0.164E+01 -.391E+00 0.275E-03 0.109E-04 -.162E-03
0.971E+02 0.411E+02 -.203E+03 -.960E+02 -.564E+02 0.206E+03 -.114E+01 0.152E+02 -.310E+01 0.408E-04 0.928E-04 0.135E-03
0.142E+02 -.120E+03 0.698E+02 -.278E+02 0.121E+03 -.744E+02 0.136E+02 -.153E+00 0.458E+01 0.220E-03 0.129E-03 -.523E-04
-.397E+02 0.129E+03 -.146E+00 0.385E+02 -.130E+03 0.586E+00 0.110E+01 0.668E+00 -.439E+00 0.132E-03 0.699E-04 0.466E-03
-.678E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.530E+01 -.606E+01 -.145E-03 -.663E-04 0.165E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 0.456E-04 0.113E-03 0.159E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.298E-04 -.188E-05 0.357E-04
0.903E+01 -.737E+02 -.428E+02 -.789E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.190E-04 0.155E-04 0.222E-04
0.453E+02 -.462E+02 0.774E+02 -.515E+02 0.496E+02 -.814E+02 0.615E+01 -.334E+01 0.395E+01 0.257E-04 -.147E-04 -.236E-04
0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 -.129E-05 -.286E-04 -.896E-05
-.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.465E+01 0.189E+01 0.197E+01 0.889E-05 -.346E-04 -.247E-04
0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.128E-04 -.232E-04 -.198E-04
0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.875E-05 0.614E-05 -.103E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.160E-04 0.934E-05 0.220E-04
0.281E+01 0.677E+02 0.277E+02 0.438E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.798E-06 -.416E-06 -.136E-04
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.458E+01 -.402E+01 0.567E+01 0.122E-04 -.172E-04 -.160E-04
0.113E+03 0.279E+00 -.450E+02 -.120E+03 -.216E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.931E-05 0.771E-05 0.202E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.352E+02 -.516E+02 -.102E+01 -.862E+00 0.286E+01 0.393E-04 0.349E-04 -.409E-04
0.827E+01 -.627E+02 -.271E+02 -.833E+01 0.652E+02 0.290E+02 0.604E-01 -.245E+01 -.190E+01 0.244E-04 0.561E-04 0.518E-05
-.122E+02 0.413E+02 -.855E+01 0.137E+02 -.434E+02 0.101E+02 -.148E+01 0.213E+01 -.159E+01 0.665E-04 -.133E-04 -.316E-05
-.629E+01 0.228E+02 0.569E+02 0.641E+01 -.236E+02 -.599E+02 -.126E+00 0.729E+00 0.300E+01 0.553E-04 0.467E-05 -.238E-04
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.389E+00 0.194E+01 0.205E+01 0.125E+01 0.548E-06 -.765E-04 -.244E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.696E-04 -.469E-04 0.110E-04
0.862E+02 -.191E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.120E-03 0.482E-04 0.166E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.474E+01 0.700E-04 0.880E-04 0.102E-03
-.400E+02 -.386E+02 0.699E+02 0.447E+02 0.407E+02 -.747E+02 -.479E+01 -.216E+01 0.487E+01 -.534E-04 -.237E-04 0.664E-04
0.198E+01 -.543E+02 -.590E+02 -.893E+00 0.575E+02 0.653E+02 -.118E+01 -.320E+01 -.631E+01 0.180E-04 -.378E-04 -.992E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.551E+00 -.104E+00 -.523E+01 -.157E-04 -.120E-04 0.373E-04
-.940E+02 0.160E+02 -.784E+01 0.989E+02 -.179E+02 0.699E+01 -.490E+01 0.182E+01 0.844E+00 -.239E-05 -.226E-04 -.335E-05
-.367E+02 -.628E+02 0.746E+02 0.397E+02 0.697E+02 -.775E+02 -.297E+01 -.685E+01 0.287E+01 0.759E-05 -.151E-04 -.161E-04
0.135E+02 -.451E+01 -.822E+02 -.135E+02 0.350E+01 0.876E+02 0.368E-01 0.101E+01 -.533E+01 0.711E-05 -.899E-05 0.407E-04
0.386E+02 0.245E+02 0.370E+01 -.418E+02 -.283E+02 -.604E+01 0.326E+01 0.368E+01 0.237E+01 -.214E-05 -.675E-06 0.410E-05
0.391E+02 -.665E+02 -.108E+02 -.412E+02 0.712E+02 0.101E+02 0.211E+01 -.478E+01 0.779E+00 -.127E-06 -.133E-04 0.194E-04
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.169E+00 -.494E+01 0.214E+01 0.143E-05 -.303E-04 0.200E-04
0.399E+01 -.356E+02 -.736E+02 -.376E+01 0.361E+02 0.789E+02 -.230E+00 -.555E+00 -.532E+01 0.139E-05 -.231E-04 0.546E-04
0.617E+02 -.152E+02 -.443E+00 -.665E+02 0.129E+02 -.657E+00 0.473E+01 0.232E+01 0.110E+01 -.238E-05 -.308E-04 0.200E-04
-.358E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.865E-05 -.611E-04 -.104E-04
-.375E+02 -.903E+02 -.710E+02 0.378E+02 0.964E+02 0.767E+02 -.342E+00 -.605E+01 -.568E+01 -.132E-04 -.328E-04 0.229E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.157E+00 0.298E+01 0.300E-04 0.238E-06 0.112E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 -.237E-04 -.218E-04 0.415E-04
0.369E+02 0.444E+02 0.176E-04 -.396E+02 -.458E+02 0.986E+00 0.263E+01 0.134E+01 -.985E+00 -.947E-05 0.269E-05 0.208E-04
0.649E+01 0.178E+01 0.527E+02 -.702E+01 0.334E-02 -.552E+02 0.537E+00 -.179E+01 0.249E+01 0.240E-05 0.208E-04 0.123E-04
0.363E+02 -.227E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.192E+00 0.997E-04 -.181E-04 0.713E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.809E-04 0.721E-04 0.382E-04
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.570E+02 -.133E+01 -.687E+01 -.167E+01 -.629E-04 -.312E-03 -.759E-04
-.761E+02 0.574E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 -.263E-03 0.198E-03 -.897E-04
-.705E+02 0.118E+02 0.648E+02 0.756E+02 -.103E+02 -.696E+02 -.514E+01 -.153E+01 0.477E+01 -.136E-04 0.201E-04 0.587E-04
-.353E+02 0.834E+02 -.330E+02 0.373E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.516E-05 0.691E-04 0.191E-05
-----------------------------------------------------------------------------------------------
0.394E+02 -.589E+02 -.314E+02 -.213E-13 0.995E-13 -.426E-13 -.394E+02 0.589E+02 0.314E+02 0.166E-02 -.760E-03 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30767 10.55511 4.77331 0.001067 0.003913 -0.011673
7.86658 7.95209 4.04030 0.011195 -0.006019 0.006396
3.96072 9.13103 3.29223 0.003996 -0.004382 -0.003786
19.49824 12.76076 7.41689 0.007456 0.024104 0.011721
16.60348 11.60646 7.43815 0.039533 0.105884 -0.030536
17.99995 15.50355 7.41481 -0.003131 -0.016301 0.008213
7.92549 9.81549 4.14581 0.005075 0.006185 0.001028
4.90679 10.72557 3.55830 0.002995 -0.008586 0.000975
10.66929 10.80016 5.28684 0.002875 -0.018371 0.000040
13.34227 9.51031 5.29679 -0.006988 -0.073965 -0.002734
11.10011 8.45724 7.15347 0.007896 0.003767 -0.009076
18.31464 11.48428 6.69963 0.004930 0.027071 -0.027854
19.42805 14.49438 6.74463 -0.035759 -0.021837 -0.015842
19.22257 8.43149 6.64443 0.006610 0.030722 0.003071
17.27563 6.40383 5.58833 0.011683 0.009903 -0.009625
17.12273 7.32248 8.51354 0.001303 -0.006656 0.008620
8.30391 10.47871 2.67909 -0.001909 -0.023281 0.001419
9.12484 10.22109 5.21051 -0.006997 0.000463 -0.009067
5.64179 11.24148 2.14393 0.009072 -0.004280 0.007415
3.84641 11.94788 3.96176 0.012927 0.000667 0.001553
18.24382 11.64971 5.05317 -0.008214 0.032103 0.021179
18.90421 9.99039 7.06254 0.030577 -0.052749 0.004641
19.29815 14.27892 5.08723 0.017638 0.005908 0.002580
20.85533 15.32107 6.97929 0.022410 0.021887 0.005867
11.71232 9.54134 5.91101 -0.050363 0.003754 0.017823
10.22680 9.21380 8.43412 -0.015827 -0.007160 -0.007546
13.99826 11.10278 5.38748 0.013210 0.106926 -0.042461
17.86269 7.38850 6.91590 -0.008802 -0.004376 0.001491
18.17886 7.69740 9.81784 -0.001660 -0.014775 -0.003237
18.32733 5.14998 5.02909 -0.004389 0.017307 -0.016682
5.95948 9.98307 5.65041 -0.002681 -0.003296 0.001377
6.54262 11.57170 5.13599 0.004934 0.004130 -0.003054
7.53755 10.87967 2.21803 -0.007899 0.005792 -0.010527
7.71214 7.49266 5.02828 -0.002226 -0.003839 -0.004329
8.81849 7.57170 3.63873 -0.008516 -0.001307 0.005587
7.06370 7.60980 3.37002 -0.006929 -0.000654 -0.003292
3.16522 9.25434 2.54125 0.000495 0.003653 0.000576
3.49474 8.77562 4.22478 -0.002338 0.002843 0.001864
4.63308 8.33478 2.93767 -0.006508 0.004247 0.003193
5.08740 11.70347 1.49587 -0.011838 0.009546 -0.010187
2.99520 11.70103 4.35290 -0.013512 -0.009498 0.008847
11.16117 11.19887 3.93839 0.000209 0.004446 0.003490
10.63552 11.97630 6.20244 -0.000087 0.010242 0.008294
14.06571 8.46255 6.08753 -0.009509 0.022242 -0.018016
13.40830 9.16370 3.84685 -0.005221 -0.018457 -0.023888
10.15584 7.47408 6.54910 0.001593 0.002031 -0.002083
12.28437 7.77247 7.74256 0.001699 -0.001912 -0.003344
9.27811 9.54317 8.27019 0.000739 -0.002123 -0.001147
10.70691 9.82111 9.09424 0.001096 0.008465 0.006633
14.69012 11.40359 4.70137 -0.049098 -0.035692 0.027423
14.17536 11.54819 6.28657 -0.087616 -0.025768 -0.093886
19.37408 12.79196 8.51337 0.004746 -0.001818 -0.009086
20.51983 12.38529 7.23038 0.017033 0.003916 -0.002188
18.61446 12.49764 4.72621 -0.016049 -0.031436 0.012978
16.60635 11.40865 8.51703 0.015934 -0.001176 0.115175
15.94488 10.86802 6.96000 0.071422 -0.045187 0.028972
16.16831 12.60713 7.27190 0.040733 -0.057828 0.024196
17.97733 16.51169 6.97427 -0.000681 0.015230 -0.006896
18.06165 15.61350 8.50914 -0.000877 0.003472 -0.004659
17.03771 15.01979 7.18702 0.009235 0.008401 0.002046
19.53911 15.02692 4.51787 -0.000349 -0.006202 0.001184
20.86634 16.02203 7.64850 0.001912 0.000724 -0.001732
19.56910 8.33091 5.19290 -0.000517 0.003562 0.007480
20.39835 8.02441 7.46603 0.004096 0.002522 0.005343
16.02307 5.76380 6.08110 -0.005334 -0.000512 0.000971
17.03105 7.26125 4.39419 -0.000563 -0.004241 0.004608
16.00706 8.30992 8.60630 -0.005396 -0.001090 0.005649
16.60645 5.93365 8.68881 0.005658 -0.001083 -0.001700
18.37633 8.66904 10.04174 0.003203 0.011306 0.000535
18.98948 7.11515 10.01411 -0.000383 0.005230 0.002713
19.06588 5.37137 4.36505 -0.009252 -0.001310 0.001657
18.61361 4.39477 5.64756 0.000236 -0.015398 0.005308
-----------------------------------------------------------------------------------
total drift: -0.008806 -0.008905 0.010962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4655301361 eV
energy without entropy= -383.5158668608 energy(sigma->0) = -383.48230904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.672 1.493 0.013 2.178
5 0.673 1.507 0.017 2.198
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 1.904
10 0.679 0.986 0.240 1.904
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
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 1.895
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 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.952 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 2.235 0.014 3.212
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.154
55 0.162 0.002 0.000 0.165
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 0.153
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 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 747.559
User time (sec): 673.647
System time (sec): 73.912
Elapsed time (sec): 748.516
Maximum memory used (kb): 1305928.
Average memory used (kb): N/A
Minor page faults: 394380
Major page faults: 0
Voluntary context switches: 12945