iterations/neb0_image02_iter19_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:12:03
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71
30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205073510 0.528757600 0.309811690
0.257053770 0.398583120 0.261048880
0.126840740 0.457467660 0.211107600
0.655105480 0.637108810 0.502797510
0.558555010 0.579419670 0.504191720
0.605162230 0.774246940 0.502748760
0.259009290 0.491759670 0.268091990
0.158359940 0.537194120 0.228862540
0.350501420 0.540929520 0.344116810
0.439646860 0.476385820 0.344782310
0.364895380 0.423838380 0.468517350
0.615621430 0.573251820 0.454988700
0.652709330 0.723741990 0.457964240
0.645984580 0.420698880 0.451396360
0.581077740 0.319324590 0.380934880
0.575968580 0.365146350 0.576052180
0.271599580 0.524765790 0.170255340
0.299062360 0.511976780 0.338946370
0.182850600 0.562944040 0.134528180
0.123053000 0.598366950 0.255859610
0.613234890 0.581587930 0.345343820
0.635375840 0.498560200 0.479206040
0.648424570 0.713007580 0.347505370
0.700331900 0.765181310 0.473546000
0.385250940 0.478057960 0.385752300
0.335708840 0.461561760 0.553946290
0.461627150 0.556085550 0.350917300
0.600633730 0.368397820 0.469202990
0.611102300 0.383906970 0.662546860
0.616027620 0.256475700 0.343493690
0.193486160 0.500104220 0.368281350
0.212963760 0.579585560 0.333958100
0.246122240 0.544950850 0.139427480
0.251896390 0.375515890 0.326822150
0.288759450 0.379502630 0.234308780
0.230283640 0.381477470 0.216345100
0.100337690 0.463710110 0.161026990
0.111298470 0.439749730 0.273296610
0.149262060 0.417676290 0.187489560
0.164374560 0.586133860 0.091390790
0.094672780 0.585962970 0.281893370
0.366888910 0.560940160 0.254267180
0.349361550 0.599790110 0.405159290
0.463659780 0.424031400 0.397367970
0.441770080 0.459076630 0.248019870
0.333430120 0.374711560 0.428258360
0.404352870 0.389544900 0.507795930
0.304093230 0.478080290 0.542938030
0.351679180 0.492039350 0.597888150
0.484521920 0.571092180 0.305069100
0.467419100 0.578365030 0.410792340
0.650994520 0.638644600 0.575875220
0.689192680 0.618407360 0.490347610
0.625622220 0.623894970 0.323449560
0.558635290 0.569520780 0.576358410
0.536560340 0.542404510 0.472346390
0.544081450 0.629343630 0.493191270
0.604401500 0.824657290 0.473287290
0.607200590 0.779775450 0.575697400
0.573100640 0.750093980 0.487534160
0.656477830 0.750372490 0.309539100
0.700699620 0.800192160 0.518255380
0.657448840 0.415595500 0.354560740
0.685110150 0.400301910 0.506140320
0.539305450 0.287360400 0.413769390
0.572885510 0.362119710 0.301397960
0.538686410 0.414495720 0.582247990
0.558755690 0.295637340 0.587673810
0.617680390 0.432483720 0.677798080
0.638153120 0.354849330 0.676045940
0.640646820 0.267635980 0.299273200
0.625556260 0.218743660 0.384758690
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)
0.20507351 0.52875760 0.30981169
0.25705377 0.39858312 0.26104888
0.12684074 0.45746766 0.21110760
0.65510548 0.63710881 0.50279751
0.55855501 0.57941967 0.50419172
0.60516223 0.77424694 0.50274876
0.25900929 0.49175967 0.26809199
0.15835994 0.53719412 0.22886254
0.35050142 0.54092952 0.34411681
0.43964686 0.47638582 0.34478231
0.36489538 0.42383838 0.46851735
0.61562143 0.57325182 0.45498870
0.65270933 0.72374199 0.45796424
0.64598458 0.42069888 0.45139636
0.58107774 0.31932459 0.38093488
0.57596858 0.36514635 0.57605218
0.27159958 0.52476579 0.17025534
0.29906236 0.51197678 0.33894637
0.18285060 0.56294404 0.13452818
0.12305300 0.59836695 0.25585961
0.61323489 0.58158793 0.34534382
0.63537584 0.49856020 0.47920604
0.64842457 0.71300758 0.34750537
0.70033190 0.76518131 0.47354600
0.38525094 0.47805796 0.38575230
0.33570884 0.46156176 0.55394629
0.46162715 0.55608555 0.35091730
0.60063373 0.36839782 0.46920299
0.61110230 0.38390697 0.66254686
0.61602762 0.25647570 0.34349369
0.19348616 0.50010422 0.36828135
0.21296376 0.57958556 0.33395810
0.24612224 0.54495085 0.13942748
0.25189639 0.37551589 0.32682215
0.28875945 0.37950263 0.23430878
0.23028364 0.38147747 0.21634510
0.10033769 0.46371011 0.16102699
0.11129847 0.43974973 0.27329661
0.14926206 0.41767629 0.18748956
0.16437456 0.58613386 0.09139079
0.09467278 0.58596297 0.28189337
0.36688891 0.56094016 0.25426718
0.34936155 0.59979011 0.40515929
0.46365978 0.42403140 0.39736797
0.44177008 0.45907663 0.24801987
0.33343012 0.37471156 0.42825836
0.40435287 0.38954490 0.50779593
0.30409323 0.47808029 0.54293803
0.35167918 0.49203935 0.59788815
0.48452192 0.57109218 0.30506910
0.46741910 0.57836503 0.41079234
0.65099452 0.63864460 0.57587522
0.68919268 0.61840736 0.49034761
0.62562222 0.62389497 0.32344956
0.55863529 0.56952078 0.57635841
0.53656034 0.54240451 0.47234639
0.54408145 0.62934363 0.49319127
0.60440150 0.82465729 0.47328729
0.60720059 0.77977545 0.57569740
0.57310064 0.75009398 0.48753416
0.65647783 0.75037249 0.30953910
0.70069962 0.80019216 0.51825538
0.65744884 0.41559550 0.35456074
0.68511015 0.40030191 0.50614032
0.53930545 0.28736040 0.41376939
0.57288551 0.36211971 0.30139796
0.53868641 0.41449572 0.58224799
0.55875569 0.29563734 0.58767381
0.61768039 0.43248372 0.67779808
0.63815312 0.35484933 0.67604594
0.64064682 0.26763598 0.29927320
0.62555626 0.21874366 0.38475869
position of ions in cartesian coordinates (Angst):
6.15220530 10.57515200 4.64717535
7.71161310 7.97166240 3.91573320
3.80522220 9.14935320 3.16661400
19.65316440 12.74217620 7.54196265
16.75665030 11.58839340 7.56287580
18.15486690 15.48493880 7.54123140
7.77027870 9.83519340 4.02137985
4.75079820 10.74388240 3.43293810
10.51504260 10.81859040 5.16175215
13.18940580 9.52771640 5.17173465
10.94686140 8.47676760 7.02776025
18.46864290 11.46503640 6.82483050
19.58127990 14.47483980 6.86946360
19.37953740 8.41397760 6.77094540
17.43233220 6.38649180 5.71402320
17.27905740 7.30292700 8.64078270
8.14798740 10.49531580 2.55383010
8.97187080 10.23953560 5.08419555
5.48551800 11.25888080 2.01792270
3.69159000 11.96733900 3.83789415
18.39704670 11.63175860 5.18015730
19.06127520 9.97120400 7.18809060
19.45273710 14.26015160 5.21258055
21.00995700 15.30362620 7.10319000
11.55752820 9.56115920 5.78628450
10.07126520 9.23123520 8.30919435
13.84881450 11.12171100 5.26375950
18.01901190 7.36795640 7.03804485
18.33306900 7.67813940 9.93820290
18.48082860 5.12951400 5.15240535
5.80458480 10.00208440 5.52422025
6.38891280 11.59171120 5.00937150
7.38366720 10.89901700 2.09141220
7.55689170 7.51031780 4.90233225
8.66278350 7.59005260 3.51463170
6.90850920 7.62954940 3.24517650
3.01013070 9.27420220 2.41540485
3.33895410 8.79499460 4.09944915
4.47786180 8.35352580 2.81234340
4.93123680 11.72267720 1.37086185
2.84018340 11.71925940 4.22840055
11.00666730 11.21880320 3.81400770
10.48084650 11.99580220 6.07738935
13.90979340 8.48062800 5.96051955
13.25310240 9.18153260 3.72029805
10.00290360 7.49423120 6.42387540
12.13058610 7.79089800 7.61693895
9.12279690 9.56160580 8.14407045
10.55037540 9.84078700 8.96832225
14.53565760 11.42184360 4.57603650
14.02257300 11.56730060 6.16188510
19.52983560 12.77289200 8.63812830
20.67578040 12.36814720 7.35521415
18.76866660 12.47789940 4.85174340
16.75905870 11.39041560 8.64537615
16.09681020 10.84809020 7.08519585
16.32244350 12.58687260 7.39786905
18.13204500 16.49314580 7.09930935
18.21601770 15.59550900 8.63546100
17.19301920 15.00187960 7.31301240
19.69433490 15.00744980 4.64308650
21.02098860 16.00384320 7.77383070
19.72346520 8.31191000 5.31841110
20.55330450 8.00603820 7.59210480
16.17916350 5.74720800 6.20654085
17.18656530 7.24239420 4.52096940
16.16059230 8.28991440 8.73371985
16.76267070 5.91274680 8.81510715
18.53041170 8.64967440 10.16697120
19.14459360 7.09698660 10.14068910
19.21940460 5.35271960 4.48909800
18.76668780 4.37487320 5.77138035
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2394
Maximum index for augmentation-charges 1426 (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) : 0.1448132E+04 (-0.4419405E+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 = 13993.62849385
-Hartree energ DENC = -19511.90492917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78647021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00735938
eigenvalues EBANDS = -1103.23554548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.13180097 eV
energy without entropy = 1448.12444159 energy(sigma->0) = 1448.12934785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223649E+04 (-0.1147046E+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 = 13993.62849385
-Hartree energ DENC = -19511.90492917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78647021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05577105
eigenvalues EBANDS = -2326.93294030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.48281783 eV
energy without entropy = 224.42704677 energy(sigma->0) = 224.46422748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873361E+03 (-0.5841889E+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 = 13993.62849385
-Hartree energ DENC = -19511.90492917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78647021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03449223
eigenvalues EBANDS = -2914.24774255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85326324 eV
energy without entropy = -362.88775547 energy(sigma->0) = -362.86476065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061453E+02 (-0.7037669E+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 = 13993.62849385
-Hartree energ DENC = -19511.90492917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78647021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912211
eigenvalues EBANDS = -2984.86690013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46779094 eV
energy without entropy = -433.50691305 energy(sigma->0) = -433.48083164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583790E+01 (-0.1581181E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2861468 magnetization
Broyden mixing:
rms(total) = 0.42618E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -19511.90492917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78647021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03933144
eigenvalues EBANDS = -2986.45089992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05158140 eV
energy without entropy = -435.09091284 energy(sigma->0) = -435.06469188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596237E+02 (-0.1480339E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3921575 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -19940.67991295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09609918
PAW double counting = 10124.95272820 -9979.46293682
entropy T*S EENTRO = 0.04765602
eigenvalues EBANDS = -2531.91304816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08921508 eV
energy without entropy = -389.13687110 energy(sigma->0) = -389.10510042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468393E+01 (-0.1354467E+01)
number of electron 184.0000035 magnetization
augmentation part 6.1007294 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20083.55516460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30854006
PAW double counting = 15020.31570544 -14875.54807034
entropy T*S EENTRO = 0.02643692
eigenvalues EBANDS = -2393.03846870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62082177 eV
energy without entropy = -385.64725869 energy(sigma->0) = -385.62963407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478071E+01 (-0.2101877E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1965848 magnetization
Broyden mixing:
rms(total) = 0.43180E+00 rms(broyden)= 0.43172E+00
rms(prec ) = 0.45127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2743 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20156.97009379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30558435
PAW double counting = 17247.33581642 -17102.77936278
entropy T*S EENTRO = 0.03939678
eigenvalues EBANDS = -2321.94429144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14275102 eV
energy without entropy = -384.18214780 energy(sigma->0) = -384.15588328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5390010E+00 (-0.1675039E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1681444 magnetization
Broyden mixing:
rms(total) = 0.13849E+00 rms(broyden)= 0.13833E+00
rms(prec ) = 0.15720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.2860 1.0943 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20239.73656375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50334348
PAW double counting = 18933.57317858 -18789.32541453
entropy T*S EENTRO = 0.02495246
eigenvalues EBANDS = -2242.51344571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60375002 eV
energy without entropy = -383.62870248 energy(sigma->0) = -383.61206751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6440610E-01 (-0.3601094E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1605893 magnetization
Broyden mixing:
rms(total) = 0.10451E+00 rms(broyden)= 0.10432E+00
rms(prec ) = 0.12140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.3094 1.0973 1.0235 0.7612 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20255.75637682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90887018
PAW double counting = 18987.64744847 -18843.36813560
entropy T*S EENTRO = 0.03179002
eigenvalues EBANDS = -2226.87313962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53934392 eV
energy without entropy = -383.57113395 energy(sigma->0) = -383.54994060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2833367E-01 (-0.2179315E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1559995 magnetization
Broyden mixing:
rms(total) = 0.96875E-01 rms(broyden)= 0.96687E-01
rms(prec ) = 0.11437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.2494 1.3298 1.1024 1.1024 0.9127 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20265.01572424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12557609
PAW double counting = 19015.64424985 -18871.34155350
entropy T*S EENTRO = 0.03978518
eigenvalues EBANDS = -2217.83354310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51101026 eV
energy without entropy = -383.55079544 energy(sigma->0) = -383.52427199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2127702E-01 (-0.2535217E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1591792 magnetization
Broyden mixing:
rms(total) = 0.88748E-01 rms(broyden)= 0.88493E-01
rms(prec ) = 0.10194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.0905 1.8504 1.0622 1.0622 0.7490 0.7490 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20280.06088796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35759113
PAW double counting = 18999.69880149 -18855.33793882
entropy T*S EENTRO = 0.04211293
eigenvalues EBANDS = -2203.05961145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48973324 eV
energy without entropy = -383.53184617 energy(sigma->0) = -383.50377088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1545751E-01 (-0.1707060E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1545033 magnetization
Broyden mixing:
rms(total) = 0.72292E-01 rms(broyden)= 0.72016E-01
rms(prec ) = 0.85188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.1224 2.1224 1.0888 1.0888 0.7834 0.7834 0.4301 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20289.67263102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53460211
PAW double counting = 18990.63350341 -18846.25064672
entropy T*S EENTRO = 0.04357740
eigenvalues EBANDS = -2193.63288036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47427573 eV
energy without entropy = -383.51785313 energy(sigma->0) = -383.48880153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1366907E-01 (-0.6098224E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1531684 magnetization
Broyden mixing:
rms(total) = 0.41023E-01 rms(broyden)= 0.40864E-01
rms(prec ) = 0.51423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.5859 2.5859 1.0956 1.0956 0.9352 0.9352 0.8387 0.3974 0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20301.23668377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72542708
PAW double counting = 18984.27724556 -18839.86897292
entropy T*S EENTRO = 0.04091282
eigenvalues EBANDS = -2182.26873489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46060666 eV
energy without entropy = -383.50151948 energy(sigma->0) = -383.47424427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2772691E-02 (-0.1615775E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1507196 magnetization
Broyden mixing:
rms(total) = 0.30452E-01 rms(broyden)= 0.30319E-01
rms(prec ) = 0.37494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.9409 2.6015 1.1233 1.1233 1.0528 0.9314 0.9314 0.5348 0.4253 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20319.49701963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99002441
PAW double counting = 18961.72655967 -18817.28151488
entropy T*S EENTRO = 0.03986366
eigenvalues EBANDS = -2164.30594665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45783397 eV
energy without entropy = -383.49769763 energy(sigma->0) = -383.47112185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4443489E-02 (-0.1100078E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1499811 magnetization
Broyden mixing:
rms(total) = 0.21302E-01 rms(broyden)= 0.21256E-01
rms(prec ) = 0.26536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
3.3675 2.5216 0.9899 0.9899 1.1365 1.1365 1.0228 0.7221 0.7221 0.4115
0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20327.20713778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07660222
PAW double counting = 18947.63779159 -18803.18526457
entropy T*S EENTRO = 0.04015582
eigenvalues EBANDS = -2156.69462418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46227746 eV
energy without entropy = -383.50243327 energy(sigma->0) = -383.47566273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7573871E-02 (-0.2370744E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1489951 magnetization
Broyden mixing:
rms(total) = 0.14387E-01 rms(broyden)= 0.14358E-01
rms(prec ) = 0.18602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.9019 2.4567 1.5790 1.0366 1.0366 1.1480 1.1480 0.8718 0.8718 0.5781
0.4189 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20334.29286113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13537889
PAW double counting = 18933.28607671 -18788.82718890
entropy T*S EENTRO = 0.03985751
eigenvalues EBANDS = -2149.68131387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46985133 eV
energy without entropy = -383.50970884 energy(sigma->0) = -383.48313717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1128272E-01 (-0.2973322E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1484408 magnetization
Broyden mixing:
rms(total) = 0.80978E-02 rms(broyden)= 0.80452E-02
rms(prec ) = 0.10629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
4.6716 2.4920 2.3077 1.2255 1.0486 1.0486 0.9387 0.9387 0.9673 0.9673
0.5701 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20341.85616369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18678430
PAW double counting = 18925.04671581 -18780.58677663
entropy T*S EENTRO = 0.03989915
eigenvalues EBANDS = -2142.18179245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48113405 eV
energy without entropy = -383.52103320 energy(sigma->0) = -383.49443377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1100038E-01 (-0.1574067E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1489320 magnetization
Broyden mixing:
rms(total) = 0.62857E-02 rms(broyden)= 0.62682E-02
rms(prec ) = 0.75243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
5.6087 2.7456 2.3902 1.3238 1.0866 1.0866 1.1199 1.1199 0.8888 0.8888
0.7419 0.5877 0.4191 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20347.00984543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19738551
PAW double counting = 18919.89214818 -18775.43102105
entropy T*S EENTRO = 0.03987596
eigenvalues EBANDS = -2137.05087705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49213443 eV
energy without entropy = -383.53201039 energy(sigma->0) = -383.50542642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6154689E-02 (-0.6837775E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1488064 magnetization
Broyden mixing:
rms(total) = 0.54249E-02 rms(broyden)= 0.54155E-02
rms(prec ) = 0.61717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
6.0026 2.8021 2.4859 1.2109 1.1820 1.1820 1.0760 1.0760 0.8633 0.8633
0.8298 0.8298 0.4193 0.4193 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20349.03966147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19994628
PAW double counting = 18921.66595296 -18777.20470121
entropy T*S EENTRO = 0.03986164
eigenvalues EBANDS = -2135.02988678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49828912 eV
energy without entropy = -383.53815076 energy(sigma->0) = -383.51157633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3228336E-02 (-0.1418211E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1484920 magnetization
Broyden mixing:
rms(total) = 0.48756E-02 rms(broyden)= 0.48738E-02
rms(prec ) = 0.55277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
6.6025 3.1716 2.4565 1.5345 1.4197 1.4197 1.0401 1.0401 0.9932 0.9932
0.8616 0.8616 0.7430 0.5768 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20349.71029818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20015872
PAW double counting = 18926.33848922 -18781.87737230
entropy T*S EENTRO = 0.03977143
eigenvalues EBANDS = -2134.36246579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50151746 eV
energy without entropy = -383.54128889 energy(sigma->0) = -383.51477460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5438679E-02 (-0.4344800E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1485274 magnetization
Broyden mixing:
rms(total) = 0.25539E-02 rms(broyden)= 0.25495E-02
rms(prec ) = 0.28851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.1671 3.4673 2.3568 2.3568 1.1711 1.1711 1.1073 1.1073 1.0116 1.0116
0.8489 0.8489 0.8199 0.8199 0.4192 0.4192 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.36745520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19074809
PAW double counting = 18933.39652652 -18788.93427992
entropy T*S EENTRO = 0.03964409
eigenvalues EBANDS = -2133.70233916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50695613 eV
energy without entropy = -383.54660023 energy(sigma->0) = -383.52017083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1733135E-02 (-0.7503179E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1484710 magnetization
Broyden mixing:
rms(total) = 0.18386E-02 rms(broyden)= 0.18321E-02
rms(prec ) = 0.20290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
7.3551 3.5168 2.3764 2.3764 1.2728 1.2728 1.0191 1.0191 1.1822 1.1822
0.9040 0.9040 0.8589 0.8112 0.8112 0.5723 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.60023120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18825933
PAW double counting = 18934.37535020 -18789.91261068
entropy T*S EENTRO = 0.03964650
eigenvalues EBANDS = -2133.46930287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50868927 eV
energy without entropy = -383.54833577 energy(sigma->0) = -383.52190477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7631328E-03 (-0.4601788E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1483702 magnetization
Broyden mixing:
rms(total) = 0.13880E-02 rms(broyden)= 0.13858E-02
rms(prec ) = 0.15969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
7.5358 3.7343 2.3531 2.3531 1.3232 1.3232 1.2336 1.2336 1.0127 1.0127
1.1581 0.9037 0.9037 0.8820 0.8820 0.8365 0.5728 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.64069041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18628909
PAW double counting = 18932.79952549 -18788.33668043
entropy T*S EENTRO = 0.03965835
eigenvalues EBANDS = -2133.42775393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50945240 eV
energy without entropy = -383.54911076 energy(sigma->0) = -383.52267185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7642679E-03 (-0.2174351E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1484034 magnetization
Broyden mixing:
rms(total) = 0.72642E-03 rms(broyden)= 0.72578E-03
rms(prec ) = 0.88079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
7.9652 4.3173 2.5364 2.5364 1.4271 1.4271 1.0749 1.0749 1.1013 1.1013
1.2825 0.8959 0.8959 0.9835 0.9835 0.7954 0.7954 0.5726 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.70051558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18505893
PAW double counting = 18932.24118045 -18787.77846675
entropy T*S EENTRO = 0.03965479
eigenvalues EBANDS = -2133.36732797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51021667 eV
energy without entropy = -383.54987146 energy(sigma->0) = -383.52343493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6350813E-03 (-0.2576775E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1484118 magnetization
Broyden mixing:
rms(total) = 0.71517E-03 rms(broyden)= 0.71487E-03
rms(prec ) = 0.81174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
8.1044 4.6610 2.5881 2.5881 1.5312 1.2923 1.2923 1.3219 1.3219 1.0230
1.0230 1.1650 1.1242 0.8988 0.8988 0.8188 0.8188 0.8135 0.4192 0.4192
0.5728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.76575611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18410773
PAW double counting = 18932.31159567 -18787.84889351
entropy T*S EENTRO = 0.03964410
eigenvalues EBANDS = -2133.30174907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51085175 eV
energy without entropy = -383.55049585 energy(sigma->0) = -383.52406645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2505970E-03 (-0.6494717E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1483926 magnetization
Broyden mixing:
rms(total) = 0.41752E-03 rms(broyden)= 0.41721E-03
rms(prec ) = 0.48246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
8.5192 5.3575 2.9895 2.5414 1.9263 1.4388 1.4388 1.1537 1.1537 1.0557
1.0557 1.1792 1.1792 0.9027 0.9027 0.4192 0.4192 0.9080 0.9080 0.8082
0.8082 0.5727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.79099054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18405182
PAW double counting = 18932.29523470 -18787.83262316
entropy T*S EENTRO = 0.03963263
eigenvalues EBANDS = -2133.27660725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51110235 eV
energy without entropy = -383.55073498 energy(sigma->0) = -383.52431323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1798254E-03 (-0.7345149E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1483856 magnetization
Broyden mixing:
rms(total) = 0.24778E-03 rms(broyden)= 0.24629E-03
rms(prec ) = 0.28075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
8.5760 5.5570 2.9694 2.3018 2.3018 1.5914 1.2452 1.2452 1.2402 1.2402
1.2874 1.0103 1.0103 0.4192 0.4192 0.9085 0.9085 1.0434 0.5727 0.8611
0.8611 0.8385 0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.81422758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18398143
PAW double counting = 18931.78824826 -18787.32570460
entropy T*S EENTRO = 0.03962344
eigenvalues EBANDS = -2133.25340257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51128217 eV
energy without entropy = -383.55090562 energy(sigma->0) = -383.52448999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4930915E-04 (-0.2275353E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1483929 magnetization
Broyden mixing:
rms(total) = 0.22830E-03 rms(broyden)= 0.22782E-03
rms(prec ) = 0.25612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
8.5706 5.9275 2.7955 2.7955 2.3755 2.3755 1.3008 1.3008 1.1989 1.1989
1.0256 1.0256 0.4192 0.4192 1.1330 1.1330 0.9055 0.9055 0.5727 0.9364
0.9364 0.8868 0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.82137323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18397662
PAW double counting = 18931.70530025 -18787.24283107
entropy T*S EENTRO = 0.03962252
eigenvalues EBANDS = -2133.24622601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51133148 eV
energy without entropy = -383.55095401 energy(sigma->0) = -383.52453899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4966868E-04 (-0.2434011E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1483962 magnetization
Broyden mixing:
rms(total) = 0.23629E-03 rms(broyden)= 0.23607E-03
rms(prec ) = 0.25189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7460
8.6786 6.1674 3.5519 2.5708 2.3406 2.0399 1.2516 1.2516 1.3653 1.3653
1.2052 1.2052 1.0127 1.0127 0.4192 0.4192 0.9026 0.9026 1.0223 1.0223
0.5727 0.8750 0.8750 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.82724890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18385064
PAW double counting = 18931.67461512 -18787.21217354
entropy T*S EENTRO = 0.03961779
eigenvalues EBANDS = -2133.24024170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51138115 eV
energy without entropy = -383.55099894 energy(sigma->0) = -383.52458708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1370010E-04 (-0.8412948E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1483922 magnetization
Broyden mixing:
rms(total) = 0.12633E-03 rms(broyden)= 0.12611E-03
rms(prec ) = 0.13728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
8.6893 6.2676 3.6164 2.5663 2.4651 1.8675 1.8675 1.3048 1.3048 1.4297
1.0195 1.0195 1.1450 1.1450 0.4192 0.4192 0.9024 0.9024 1.0793 1.0793
0.5727 0.8925 0.8925 0.7898 0.7898 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.83411151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18393413
PAW double counting = 18931.70823189 -18787.24575240
entropy T*S EENTRO = 0.03961395
eigenvalues EBANDS = -2133.23351036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51139485 eV
energy without entropy = -383.55100880 energy(sigma->0) = -383.52459950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1083668E-04 (-0.1119748E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1483955 magnetization
Broyden mixing:
rms(total) = 0.10807E-03 rms(broyden)= 0.10794E-03
rms(prec ) = 0.11437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
8.8075 6.7561 4.3482 2.6217 2.6217 2.0558 1.5138 1.5138 1.2046 1.2046
1.3473 1.1307 1.1307 1.0326 1.0326 0.4192 0.4192 0.9034 0.9034 0.5727
1.0715 0.9694 0.9694 0.8711 0.8711 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.83675256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18395282
PAW double counting = 18931.78627840 -18787.32376581
entropy T*S EENTRO = 0.03961188
eigenvalues EBANDS = -2133.23092987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51140569 eV
energy without entropy = -383.55101757 energy(sigma->0) = -383.52460965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6882748E-05 (-0.3832392E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1483955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.62849385
-Hartree energ DENC = -20350.83891897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18396246
PAW double counting = 18931.74463014 -18787.28212864
entropy T*S EENTRO = 0.03961141
eigenvalues EBANDS = -2133.22876843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51141257 eV
energy without entropy = -383.55102398 energy(sigma->0) = -383.52461637
--------------------------------------------------------------------------------------------------------
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 -57.5730 2 -57.4034 3 -57.9604 4 -57.6643 5 -57.5787
6 -58.0314 7 -93.0501 8 -93.5129 9 -93.0139 10 -92.7454
11 -92.7340 12 -93.1913 13 -93.5870 14 -93.1577 15 -92.7951
16 -92.8945 17 -79.3531 18 -79.6869 19 -80.4193 20 -80.2393
21 -79.5126 22 -79.8407 23 -80.5110 24 -80.3011 25 -71.9253
26 -72.1767 27 -72.1972 28 -71.9463 29 -72.4342 30 -72.2493
31 -41.6885 32 -41.5949 33 -43.3987 34 -41.2011 35 -41.1563
36 -41.2619 37 -41.7578 38 -41.7922 39 -41.7270 40 -44.7449
41 -44.6829 42 -39.7186 43 -39.6943 44 -39.6608 45 -39.7247
46 -39.6865 47 -39.7706 48 -42.8731 49 -42.8943 50 -42.8755
51 -42.9207 52 -41.7849 53 -41.6945 54 -43.5462 55 -41.3920
56 -41.3212 57 -41.4664 58 -41.8248 59 -41.8559 60 -41.8053
61 -44.8361 62 -44.7374 63 -39.9221 64 -39.8947 65 -39.8265
66 -39.8160 67 -39.7973 68 -39.8694 69 -43.1323 70 -43.1290
71 -42.9723 72 -42.9985
E-fermi : -5.1367 XC(G=0): -1.0364 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0713 2.00000
2 -24.9971 2.00000
3 -24.5180 2.00000
4 -24.4430 2.00000
5 -24.1764 2.00000
6 -24.0431 2.00000
7 -23.6677 2.00000
8 -23.5111 2.00000
9 -20.6324 2.00000
10 -20.4618 2.00000
11 -20.3836 2.00000
12 -20.2734 2.00000
13 -19.5761 2.00000
14 -19.4901 2.00000
15 -17.3071 2.00000
16 -17.2182 2.00000
17 -16.8140 2.00000
18 -16.6873 2.00000
19 -16.4094 2.00000
20 -16.2600 2.00000
21 -13.7302 2.00000
22 -13.5786 2.00000
23 -13.3890 2.00000
24 -13.2073 2.00000
25 -12.8218 2.00000
26 -12.7654 2.00000
27 -12.5699 2.00000
28 -12.4997 2.00000
29 -12.2760 2.00000
30 -12.1116 2.00000
31 -11.7374 2.00000
32 -11.5939 2.00000
33 -11.5296 2.00000
34 -11.3873 2.00000
35 -11.3084 2.00000
36 -11.2595 2.00000
37 -10.6051 2.00000
38 -10.4854 2.00000
39 -10.2592 2.00000
40 -10.1622 2.00000
41 -10.0194 2.00000
42 -9.9137 2.00000
43 -9.8639 2.00000
44 -9.7758 2.00000
45 -9.6749 2.00000
46 -9.6391 2.00000
47 -9.5371 2.00000
48 -9.4834 2.00000
49 -9.4393 2.00000
50 -9.3672 2.00000
51 -9.3016 2.00000
52 -9.2123 2.00000
53 -9.1439 2.00000
54 -9.1076 2.00000
55 -9.0613 2.00000
56 -8.9155 2.00000
57 -8.8193 2.00000
58 -8.7020 2.00000
59 -8.6783 2.00000
60 -8.6124 2.00000
61 -8.4652 2.00000
62 -8.4230 2.00000
63 -8.2502 2.00000
64 -8.1637 2.00000
65 -8.1258 2.00000
66 -8.0559 2.00000
67 -7.9526 2.00000
68 -7.9081 2.00000
69 -7.8700 2.00000
70 -7.7818 2.00000
71 -7.5543 2.00000
72 -7.4413 2.00000
73 -7.4409 2.00000
74 -7.3335 2.00000
75 -7.2196 2.00000
76 -7.1026 2.00000
77 -7.0382 2.00000
78 -7.0186 2.00000
79 -6.8899 2.00000
80 -6.8260 2.00000
81 -6.7846 2.00000
82 -6.7242 2.00000
83 -6.7125 2.00000
84 -6.5468 2.00000
85 -6.1285 2.00000
86 -6.0674 2.00000
87 -5.9313 2.00000
88 -5.8569 2.00000
89 -5.5753 2.00816
90 -5.3488 2.06066
91 -5.3089 2.00804
92 -5.2777 1.92314
93 -0.8430 -0.00000
94 -0.7563 -0.00000
95 -0.4085 -0.00000
96 -0.3243 -0.00000
97 -0.2023 -0.00000
98 -0.1177 -0.00000
99 -0.0540 -0.00000
100 -0.0284 -0.00000
101 0.1539 -0.00000
102 0.2310 0.00000
103 0.2811 0.00000
104 0.3514 0.00000
105 0.3809 0.00000
106 0.4022 0.00000
107 0.5008 0.00000
108 0.5182 0.00000
109 0.5488 0.00000
110 0.6098 0.00000
111 0.6412 0.00000
112 0.6566 0.00000
113 0.6779 0.00000
114 0.7082 0.00000
115 0.7579 0.00000
116 0.7669 0.00000
117 0.8054 0.00000
118 0.8150 0.00000
119 0.8270 0.00000
120 0.8520 0.00000
121 0.9063 0.00000
122 0.9202 0.00000
123 0.9243 0.00000
124 1.0468 0.00000
125 1.0552 0.00000
126 1.0778 0.00000
127 1.0944 0.00000
128 1.1137 0.00000
129 1.1503 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.035 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 5044.36827 3707.12680 5242.12055 607.69833 -452.73168 1368.55044
Hartree 7037.57171 5837.98009 7475.28615 508.39049 -379.18297 1321.74913
E(xc) -723.84088 -724.07184 -723.89498 0.27926 -0.29681 -0.09825
Local -14073.80101-11534.55045-14683.99473 -1107.78238 810.05629 -2692.12800
n-local -65.31618 -63.07312 -64.48062 0.00075 -0.30232 -1.26286
augment 10.97590 10.22447 10.05716 -0.36743 1.47803 -0.03860
Kinetic 2746.25889 2742.57168 2721.07279 -7.86082 20.99120 3.60408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0205553 -11.0296148 -11.0709332 0.3582051 0.0117509 0.3759448
in kB -1.9618760 -1.9634888 -1.9708442 0.0637676 0.0020919 0.0669256
external PRESSURE = -1.9654030 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.546E-04 -.236E-04 0.348E-04
0.537E+02 0.182E+03 0.274E+02 -.534E+02 -.179E+03 -.272E+02 -.325E+00 -.305E+01 -.269E+00 0.747E-04 0.194E-04 0.913E-05
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.247E+00 0.338E-04 0.170E-04 0.167E-04
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0.832E+02 -.549E+02 -.886E+02 -.803E+02 0.543E+02 0.873E+02 -.283E+01 0.561E+00 0.127E+01 -.116E-03 0.378E-04 -.573E-04
0.550E+02 -.148E+03 -.633E+02 -.528E+02 0.147E+03 0.621E+02 -.222E+01 0.166E+01 0.124E+01 -.561E-04 -.112E-03 0.448E-04
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0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.133E+00 0.287E+01 -.162E+01 0.139E-04 -.133E-04 0.492E-04
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0.576E+02 0.976E+02 0.871E+02 -.594E+02 -.981E+02 -.887E+02 0.180E+01 0.279E+00 0.152E+01 -.377E-03 0.313E-03 0.599E-04
0.804E+02 0.108E+03 -.980E+02 -.820E+02 -.108E+03 0.998E+02 0.138E+01 0.161E+00 -.219E+01 -.859E-04 0.648E-04 0.266E-03
-.910E+02 -.650E+02 0.260E+03 0.127E+03 0.622E+02 -.271E+03 -.360E+02 0.276E+01 0.104E+02 0.103E-03 -.512E-04 0.645E-04
0.692E+02 -.557E+02 -.103E+03 -.761E+02 0.527E+02 0.121E+03 0.685E+01 0.295E+01 -.176E+02 0.285E-03 -.313E-04 -.924E-06
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.886E+01 -.164E+01 0.796E-04 -.102E-03 0.128E-04
0.229E+03 -.228E+03 -.518E+02 -.213E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.854E+01 0.953E-04 -.485E-04 0.868E-04
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-.305E+03 -.171E+03 -.279E+02 0.331E+03 0.157E+03 0.447E+01 -.263E+02 0.139E+02 0.234E+02 -.512E-04 -.199E-03 -.749E-04
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-.322E+02 0.125E+03 -.364E+00 0.311E+02 -.126E+03 0.750E+00 0.107E+01 0.779E+00 -.108E+00 -.861E-04 0.267E-03 0.149E-03
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0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.760E+02 0.162E+01 0.270E+01 -.421E+01 0.456E-05 0.355E-05 0.136E-04
0.821E+01 -.737E+02 -.427E+02 -.708E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.929E-05 -.937E-05 0.144E-04
0.445E+02 -.465E+02 0.774E+02 -.506E+02 0.498E+02 -.814E+02 0.613E+01 -.336E+01 0.395E+01 0.150E-04 -.906E-05 0.295E-05
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.187E-04 0.106E-05 0.401E-05
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.466E+01 0.190E+01 0.196E+01 0.231E-04 -.437E-06 0.450E-05
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.134E-04 -.355E-05 -.324E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.577E-05 0.223E-05 -.113E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.468E-05 0.634E-05 0.135E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.821E-05 0.708E-05 0.167E-05
0.635E+02 -.603E+02 0.932E+02 -.681E+02 0.643E+02 -.988E+02 0.457E+01 -.403E+01 0.565E+01 0.257E-05 -.851E-05 -.129E-04
0.112E+03 0.378E+00 -.449E+02 -.120E+03 -.226E+01 0.483E+02 0.736E+01 0.188E+01 -.336E+01 0.281E-04 -.315E-05 0.116E-04
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0.698E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.598E-01 -.245E+01 -.189E+01 0.493E-04 -.344E-04 -.107E-04
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-.809E+01 0.226E+02 0.557E+02 0.821E+01 -.233E+02 -.586E+02 -.118E+00 0.727E+00 0.299E+01 -.730E-05 0.557E-04 0.562E-04
0.252E+02 0.597E+02 -.149E+01 -.271E+02 -.618E+02 0.233E+00 0.195E+01 0.205E+01 0.125E+01 0.266E-04 0.283E-04 -.132E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.246E+01 0.146E+01 -.124E+01 0.387E-06 0.402E-04 -.376E-04
0.853E+02 -.192E+02 -.259E+02 -.920E+02 0.215E+02 0.248E+02 0.673E+01 -.224E+01 0.112E+01 -.254E-04 0.304E-04 -.217E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.473E+01 0.372E-04 0.451E-04 0.600E-05
-.436E+02 -.387E+02 0.678E+02 0.485E+02 0.409E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 -.172E-03 -.566E-04 0.133E-03
-.335E+01 -.541E+02 -.595E+02 0.449E+01 0.573E+02 0.659E+02 -.115E+01 -.321E+01 -.632E+01 -.671E-04 -.942E-04 -.195E-03
-.199E+02 -.101E+02 -.857E+02 0.193E+02 0.103E+02 0.909E+02 0.547E+00 -.102E+00 -.523E+01 -.164E-04 0.951E-06 0.471E-05
-.931E+02 0.162E+02 -.779E+01 0.980E+02 -.180E+02 0.694E+01 -.489E+01 0.181E+01 0.844E+00 -.192E-04 0.134E-05 -.697E-05
-.357E+02 -.623E+02 0.743E+02 0.387E+02 0.691E+02 -.772E+02 -.299E+01 -.686E+01 0.289E+01 -.119E-04 -.251E-06 -.132E-04
0.154E+02 -.372E+01 -.806E+02 -.155E+02 0.273E+01 0.858E+02 0.408E-01 0.990E+00 -.528E+01 -.245E-04 0.159E-04 -.838E-05
0.442E+02 0.252E+02 0.647E+01 -.474E+02 -.288E+02 -.880E+01 0.325E+01 0.365E+01 0.234E+01 -.483E-04 0.321E-04 -.221E-04
0.414E+02 -.641E+02 -.974E+01 -.436E+02 0.689E+02 0.896E+01 0.214E+01 -.481E+01 0.787E+00 -.242E-04 -.235E-04 -.976E-05
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 -.119E-04 -.373E-04 0.121E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.787E+02 -.227E+00 -.558E+00 -.532E+01 -.133E-04 -.220E-04 0.248E-04
0.623E+02 -.143E+02 -.400E+00 -.671E+02 0.120E+02 -.706E+00 0.474E+01 0.232E+01 0.111E+01 -.116E-04 -.260E-04 0.669E-05
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 -.698E-05 -.356E-04 -.199E-04
-.369E+02 -.900E+02 -.711E+02 0.373E+02 0.961E+02 0.767E+02 -.343E+00 -.603E+01 -.568E+01 -.111E-04 -.447E-04 -.572E-05
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.541E+02 -.715E+00 0.161E+00 0.298E+01 0.312E-04 0.579E-04 -.950E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.264E+02 0.209E+02 -.244E+01 0.848E+00 -.170E+01 0.315E-04 0.201E-04 0.203E-04
0.379E+02 0.430E+02 -.422E+00 -.405E+02 -.443E+02 0.141E+01 0.263E+01 0.134E+01 -.976E+00 -.889E-04 0.250E-04 0.266E-04
0.765E+01 0.885E+00 0.518E+02 -.819E+01 0.919E+00 -.543E+02 0.543E+00 -.179E+01 0.250E+01 -.567E-04 0.769E-04 -.253E-04
0.385E+02 -.316E+01 -.269E+02 -.408E+02 0.515E+01 0.271E+02 0.232E+01 -.201E+01 -.183E+00 -.337E-04 0.263E-04 0.207E-04
0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.593E+02 0.251E+02 0.110E+01 0.286E+01 -.374E+00 -.218E-04 0.630E-05 0.347E-04
-.277E+02 -.579E+02 -.551E+02 0.290E+02 0.648E+02 0.568E+02 -.133E+01 -.687E+01 -.170E+01 -.771E-05 -.123E-04 0.151E-04
-.751E+02 0.569E+02 -.449E+02 0.808E+02 -.610E+02 0.464E+02 -.566E+01 0.412E+01 -.151E+01 -.165E-04 0.263E-04 0.119E-04
-.698E+02 0.113E+02 0.646E+02 0.750E+02 -.981E+01 -.694E+02 -.514E+01 -.154E+01 0.477E+01 0.167E-03 0.789E-04 -.135E-03
-.347E+02 0.830E+02 -.332E+02 0.366E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.608E-04 -.139E-03 0.154E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.588E+02 -.328E+02 0.263E-12 0.298E-12 0.220E-12 -.392E+02 0.587E+02 0.328E+02 0.236E-03 0.160E-02 0.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15221 10.57515 4.64718 0.007280 -0.001556 0.003605
7.71161 7.97166 3.91573 -0.009524 -0.009302 0.003281
3.80522 9.14935 3.16661 -0.003691 0.002511 -0.000956
19.65316 12.74218 7.54196 0.009237 -0.003003 -0.002805
16.75665 11.58839 7.56288 0.003588 -0.010078 0.012583
18.15487 15.48494 7.54123 0.000342 0.001574 -0.000375
7.77028 9.83519 4.02138 0.016951 -0.007985 0.008338
4.75080 10.74388 3.43294 0.010243 0.004921 0.002445
10.51504 10.81859 5.16175 0.038957 0.009935 0.010496
13.18941 9.52772 5.17173 -0.009783 0.022254 -0.005841
10.94686 8.47677 7.02776 0.002117 0.026368 0.013835
18.46864 11.46504 6.82483 -0.008604 0.034621 -0.007737
19.58128 14.47484 6.86946 0.016729 0.027346 0.012781
19.37954 8.41398 6.77095 -0.058518 -0.027915 -0.087257
17.43233 6.38649 5.71402 0.042779 -0.140715 -0.091269
17.27906 7.30293 8.64078 -0.206305 -0.089884 -0.407270
8.14799 10.49532 2.55383 0.004005 0.001788 -0.018037
8.97187 10.23954 5.08420 -0.053251 -0.012553 -0.012096
5.48552 11.25888 2.01792 -0.004193 -0.004439 0.004156
3.69159 11.96734 3.83789 0.001921 -0.000749 0.000542
18.39705 11.63176 5.18016 -0.001813 0.006071 0.008829
19.06128 9.97120 7.18809 0.013782 -0.014955 0.024501
19.45274 14.26015 5.21258 -0.005556 -0.010837 -0.006184
21.00996 15.30363 7.10319 -0.008983 0.011095 0.009652
11.55753 9.56116 5.78628 0.009206 -0.007101 0.002693
10.07127 9.23124 8.30919 -0.011618 -0.006366 -0.004003
13.84881 11.12171 5.26376 -0.007296 0.007833 0.011119
18.01901 7.36796 7.03804 0.030827 0.104545 0.277871
18.33307 7.67814 9.93820 0.256520 0.062538 0.182337
18.48083 5.12951 5.15241 -0.061756 0.072214 -0.013155
5.80458 10.00208 5.52422 -0.000231 0.008209 -0.000466
6.38891 11.59171 5.00937 -0.004940 -0.001136 -0.002245
7.38367 10.89902 2.09141 0.001035 -0.003531 0.002221
7.55689 7.51032 4.90233 -0.004935 -0.002725 0.011088
8.66278 7.59005 3.51463 0.005147 0.002081 -0.002547
6.90851 7.62955 3.24518 -0.002348 0.003842 -0.001690
3.01013 9.27420 2.41540 0.000579 -0.001376 0.001357
3.33895 8.79499 4.09945 -0.004001 -0.000870 -0.001750
4.47786 8.35353 2.81234 -0.004549 0.000060 0.001018
4.93124 11.72268 1.37086 -0.009266 0.005662 -0.006428
2.84018 11.71926 4.22840 -0.006193 -0.003206 0.005027
11.00667 11.21880 3.81401 0.002034 0.005122 -0.003055
10.48085 11.99580 6.07739 -0.002929 0.001270 0.001752
13.90979 8.48063 5.96052 0.003032 -0.018011 0.003429
13.25310 9.18153 3.72030 -0.000313 -0.006994 -0.006256
10.00290 7.49423 6.42388 -0.006292 -0.012564 -0.006908
12.13059 7.79090 7.61694 0.002220 0.000437 -0.001748
9.12280 9.56161 8.14407 0.009866 -0.009470 -0.005633
10.55038 9.84079 8.96832 0.000620 0.003652 0.000734
14.53566 11.42184 4.57604 0.015321 -0.005359 -0.023094
14.02257 11.56730 6.16189 -0.012475 -0.008257 -0.004391
19.52984 12.77289 8.63813 0.001545 0.002889 0.004959
20.67578 12.36815 7.35521 0.001361 0.005224 -0.003469
18.76867 12.47790 4.85174 -0.007162 -0.010749 0.006918
16.75906 11.39042 8.64538 0.002284 0.007056 -0.000365
16.09681 10.84809 7.08520 0.002905 -0.002445 0.009157
16.32244 12.58687 7.39787 0.002016 -0.004477 0.002846
18.13205 16.49315 7.09931 0.002440 -0.000730 0.003151
18.21602 15.59551 8.63546 0.001720 0.003270 -0.004502
17.19302 15.00188 7.31301 -0.007641 -0.000278 0.001889
19.69433 15.00745 4.64309 0.003401 0.005245 -0.003688
21.02099 16.00384 7.77383 -0.003417 -0.015543 -0.016197
19.72347 8.31191 5.31841 0.010510 0.007151 0.020886
20.55330 8.00604 7.59210 0.025811 -0.002761 0.029656
16.17916 5.74721 6.20654 -0.012762 0.005476 0.012774
17.18657 7.24239 4.52097 -0.001438 0.017968 -0.013847
16.16059 8.28991 8.73372 0.030226 -0.019447 0.021482
16.76267 5.91275 8.81511 0.023258 0.022345 0.021554
18.53041 8.64967 10.16697 -0.025035 -0.006616 0.006627
19.14459 7.09699 10.14069 -0.044350 0.009629 -0.001576
19.21940 5.35272 4.48910 -0.006723 -0.008770 0.007502
18.76669 4.37487 5.77138 0.006078 -0.019448 0.001749
-----------------------------------------------------------------------------------
total drift: -0.015057 -0.020620 0.015562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5114125712 eV
energy without entropy= -383.5510239782 energy(sigma->0) = -383.52461637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.266 1.905
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.239 0.014 3.216
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 697.384
User time (sec): 623.330
System time (sec): 74.054
Elapsed time (sec): 699.461
Maximum memory used (kb): 1305224.
Average memory used (kb): N/A
Minor page faults: 394001
Major page faults: 0
Voluntary context switches: 13663