iterations/neb0_image02_iter26_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 03:37:30
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 36 1.10 35 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- 18 1.65 17 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 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76
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 0.347- 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- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76
29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73
30 0.616 0.257 0.343- 71 1.02 72 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 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.382 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 0.188- 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 1.49
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 1.01
70 0.638 0.355 0.676- 29 1.01
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)
0.205099810 0.528756800 0.309819780
0.257041080 0.398545280 0.261085530
0.126836140 0.457477410 0.211115090
0.655128310 0.637141040 0.502785310
0.558566160 0.579401420 0.504268270
0.605157110 0.774257730 0.502745680
0.259027320 0.491720430 0.268072740
0.158372290 0.537200180 0.228877390
0.350524700 0.540940030 0.344143770
0.439653930 0.476417610 0.344762260
0.364902110 0.423852980 0.468558840
0.615626800 0.573310220 0.455008360
0.652716800 0.723801360 0.457972610
0.645965370 0.420674090 0.451272180
0.581076460 0.319215670 0.380774890
0.575859570 0.365032710 0.575607760
0.271610650 0.524736610 0.170190730
0.299013130 0.511961040 0.338928820
0.182834860 0.562926840 0.134517530
0.123056550 0.598356800 0.255898840
0.613196620 0.581604260 0.345381560
0.635396940 0.498555380 0.479236380
0.648415960 0.712993120 0.347489730
0.700317650 0.765216800 0.473529770
0.385264220 0.478050270 0.385792550
0.335696810 0.461553060 0.553956750
0.461629390 0.556107980 0.350900250
0.600654250 0.368507200 0.469566170
0.611303180 0.383987980 0.662759130
0.615967100 0.256529570 0.343416720
0.193484070 0.500131260 0.368285670
0.212960580 0.579600670 0.333940920
0.246128600 0.544942720 0.139423710
0.251882190 0.375490210 0.326879970
0.288765610 0.379507850 0.234318460
0.230276140 0.381500490 0.216344430
0.100340880 0.463711730 0.161033920
0.111285720 0.439749920 0.273287770
0.149248090 0.417674740 0.187501440
0.164351700 0.586149400 0.091383160
0.094666310 0.585945690 0.281928140
0.366909950 0.560971340 0.254252400
0.349363570 0.599817290 0.405203440
0.463662790 0.423974780 0.397359530
0.441763450 0.459033990 0.247960420
0.333442970 0.374700300 0.428234850
0.404367940 0.389550450 0.507787640
0.304094860 0.478043130 0.542896590
0.351674120 0.492056950 0.597899570
0.484551090 0.571056200 0.304974190
0.467380140 0.578349790 0.410784710
0.651001350 0.638647670 0.575881930
0.689203950 0.618437860 0.490315550
0.625604170 0.623869100 0.323470630
0.558632510 0.569552700 0.576416990
0.536583560 0.542370470 0.472419630
0.544082130 0.629328090 0.493211720
0.604404480 0.824659740 0.473296250
0.607198660 0.779799590 0.575682580
0.573085950 0.750105450 0.487548720
0.656483220 0.750371790 0.309527940
0.700689220 0.800178740 0.518215770
0.657454920 0.415610600 0.354604200
0.685141890 0.400304540 0.506198780
0.539297630 0.287391890 0.413795880
0.572892080 0.362155950 0.301372170
0.538696190 0.414437770 0.582278580
0.558787400 0.295650660 0.587682770
0.617639390 0.432460320 0.677784050
0.638101670 0.354875790 0.676034350
0.640638280 0.267618780 0.299231820
0.625547160 0.218684680 0.384721510
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)
0.20509981 0.52875680 0.30981978
0.25704108 0.39854528 0.26108553
0.12683614 0.45747741 0.21111509
0.65512831 0.63714104 0.50278531
0.55856616 0.57940142 0.50426827
0.60515711 0.77425773 0.50274568
0.25902732 0.49172043 0.26807274
0.15837229 0.53720018 0.22887739
0.35052470 0.54094003 0.34414377
0.43965393 0.47641761 0.34476226
0.36490211 0.42385298 0.46855884
0.61562680 0.57331022 0.45500836
0.65271680 0.72380136 0.45797261
0.64596537 0.42067409 0.45127218
0.58107646 0.31921567 0.38077489
0.57585957 0.36503271 0.57560776
0.27161065 0.52473661 0.17019073
0.29901313 0.51196104 0.33892882
0.18283486 0.56292684 0.13451753
0.12305655 0.59835680 0.25589884
0.61319662 0.58160426 0.34538156
0.63539694 0.49855538 0.47923638
0.64841596 0.71299312 0.34748973
0.70031765 0.76521680 0.47352977
0.38526422 0.47805027 0.38579255
0.33569681 0.46155306 0.55395675
0.46162939 0.55610798 0.35090025
0.60065425 0.36850720 0.46956617
0.61130318 0.38398798 0.66275913
0.61596710 0.25652957 0.34341672
0.19348407 0.50013126 0.36828567
0.21296058 0.57960067 0.33394092
0.24612860 0.54494272 0.13942371
0.25188219 0.37549021 0.32687997
0.28876561 0.37950785 0.23431846
0.23027614 0.38150049 0.21634443
0.10034088 0.46371173 0.16103392
0.11128572 0.43974992 0.27328777
0.14924809 0.41767474 0.18750144
0.16435170 0.58614940 0.09138316
0.09466631 0.58594569 0.28192814
0.36690995 0.56097134 0.25425240
0.34936357 0.59981729 0.40520344
0.46366279 0.42397478 0.39735953
0.44176345 0.45903399 0.24796042
0.33344297 0.37470030 0.42823485
0.40436794 0.38955045 0.50778764
0.30409486 0.47804313 0.54289659
0.35167412 0.49205695 0.59789957
0.48455109 0.57105620 0.30497419
0.46738014 0.57834979 0.41078471
0.65100135 0.63864767 0.57588193
0.68920395 0.61843786 0.49031555
0.62560417 0.62386910 0.32347063
0.55863251 0.56955270 0.57641699
0.53658356 0.54237047 0.47241963
0.54408213 0.62932809 0.49321172
0.60440448 0.82465974 0.47329625
0.60719866 0.77979959 0.57568258
0.57308595 0.75010545 0.48754872
0.65648322 0.75037179 0.30952794
0.70068922 0.80017874 0.51821577
0.65745492 0.41561060 0.35460420
0.68514189 0.40030454 0.50619878
0.53929763 0.28739189 0.41379588
0.57289208 0.36215595 0.30137217
0.53869619 0.41443777 0.58227858
0.55878740 0.29565066 0.58768277
0.61763939 0.43246032 0.67778405
0.63810167 0.35487579 0.67603435
0.64063828 0.26761878 0.29923182
0.62554716 0.21868468 0.38472151
position of ions in cartesian coordinates (Angst):
6.15299430 10.57513600 4.64729670
7.71123240 7.97090560 3.91628295
3.80508420 9.14954820 3.16672635
19.65384930 12.74282080 7.54177965
16.75698480 11.58802840 7.56402405
18.15471330 15.48515460 7.54118520
7.77081960 9.83440860 4.02109110
4.75116870 10.74400360 3.43316085
10.51574100 10.81880060 5.16215655
13.18961790 9.52835220 5.17143390
10.94706330 8.47705960 7.02838260
18.46880400 11.46620440 6.82512540
19.58150400 14.47602720 6.86958915
19.37896110 8.41348180 6.76908270
17.43229380 6.38431340 5.71162335
17.27578710 7.30065420 8.63411640
8.14831950 10.49473220 2.55286095
8.97039390 10.23922080 5.08393230
5.48504580 11.25853680 2.01776295
3.69169650 11.96713600 3.83848260
18.39589860 11.63208520 5.18072340
19.06190820 9.97110760 7.18854570
19.45247880 14.25986240 5.21234595
21.00952950 15.30433600 7.10294655
11.55792660 9.56100540 5.78688825
10.07090430 9.23106120 8.30935125
13.84888170 11.12215960 5.26350375
18.01962750 7.37014400 7.04349255
18.33909540 7.67975960 9.94138695
18.47901300 5.13059140 5.15125080
5.80452210 10.00262520 5.52428505
6.38881740 11.59201340 5.00911380
7.38385800 10.89885440 2.09135565
7.55646570 7.50980420 4.90319955
8.66296830 7.59015700 3.51477690
6.90828420 7.63000980 3.24516645
3.01022640 9.27423460 2.41550880
3.33857160 8.79499840 4.09931655
4.47744270 8.35349480 2.81252160
4.93055100 11.72298800 1.37074740
2.83998930 11.71891380 4.22892210
11.00729850 11.21942680 3.81378600
10.48090710 11.99634580 6.07805160
13.90988370 8.47949560 5.96039295
13.25290350 9.18067980 3.71940630
10.00328910 7.49400600 6.42352275
12.13103820 7.79100900 7.61681460
9.12284580 9.56086260 8.14344885
10.55022360 9.84113900 8.96849355
14.53653270 11.42112400 4.57461285
14.02140420 11.56699580 6.16177065
19.53004050 12.77295340 8.63822895
20.67611850 12.36875720 7.35473325
18.76812510 12.47738200 4.85205945
16.75897530 11.39105400 8.64625485
16.09750680 10.84740940 7.08629445
16.32246390 12.58656180 7.39817580
18.13213440 16.49319480 7.09944375
18.21595980 15.59599180 8.63523870
17.19257850 15.00210900 7.31323080
19.69449660 15.00743580 4.64291910
21.02067660 16.00357480 7.77323655
19.72364760 8.31221200 5.31906300
20.55425670 8.00609080 7.59298170
16.17892890 5.74783780 6.20693820
17.18676240 7.24311900 4.52058255
16.16088570 8.28875540 8.73417870
16.76362200 5.91301320 8.81524155
18.52918170 8.64920640 10.16676075
19.14305010 7.09751580 10.14051525
19.21914840 5.35237560 4.48847730
18.76641480 4.37369360 5.77082265
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2389
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448080E+04 (-0.4419311E+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 = 13991.74631122
-Hartree energ DENC = -19510.15412248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77679924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00793515
eigenvalues EBANDS = -1103.14719937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.07967594 eV
energy without entropy = 1448.07174079 energy(sigma->0) = 1448.07703089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223624E+04 (-0.1146970E+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 = 13991.74631122
-Hartree energ DENC = -19510.15412248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77679924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05687939
eigenvalues EBANDS = -2326.82025078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.45556877 eV
energy without entropy = 224.39868938 energy(sigma->0) = 224.43660897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873289E+03 (-0.5841985E+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 = 13991.74631122
-Hartree energ DENC = -19510.15412248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77679924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03496297
eigenvalues EBANDS = -2914.12720157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87329843 eV
energy without entropy = -362.90826141 energy(sigma->0) = -362.88495276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059828E+02 (-0.7036074E+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 = 13991.74631122
-Hartree energ DENC = -19510.15412248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77679924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931958
eigenvalues EBANDS = -2984.72983372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47157398 eV
energy without entropy = -433.51089356 energy(sigma->0) = -433.48468050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583810E+01 (-0.1581216E+01)
number of electron 184.0000033 magnetization
augmentation part 8.2868786 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -19510.15412248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77679924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03947400
eigenvalues EBANDS = -2986.31379767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05538351 eV
energy without entropy = -435.09485751 energy(sigma->0) = -435.06854151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596849E+02 (-0.1480400E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3927200 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -19938.88581392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08907489
PAW double counting = 10120.90892088 -9975.41748629
entropy T*S EENTRO = 0.05209843
eigenvalues EBANDS = -2531.82170507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08689427 eV
energy without entropy = -389.13899270 energy(sigma->0) = -389.10426041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465526E+01 (-0.1350123E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1010899 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20081.67363575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29676113
PAW double counting = 15012.62731827 -14867.85679782
entropy T*S EENTRO = 0.03315736
eigenvalues EBANDS = -2393.03618803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62136804 eV
energy without entropy = -385.65452540 energy(sigma->0) = -385.63242049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1480043E+01 (-0.2064891E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1953797 magnetization
Broyden mixing:
rms(total) = 0.43123E+00 rms(broyden)= 0.43116E+00
rms(prec ) = 0.45048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2638 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20154.90884991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29100595
PAW double counting = 17230.69293998 -17086.13344905
entropy T*S EENTRO = 0.04968395
eigenvalues EBANDS = -2322.12067270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14132497 eV
energy without entropy = -384.19100892 energy(sigma->0) = -384.15788629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5552362E+00 (-0.9681336E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1691872 magnetization
Broyden mixing:
rms(total) = 0.11622E+00 rms(broyden)= 0.11607E+00
rms(prec ) = 0.13559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
2.3156 1.0352 1.0352 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20237.29361898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45491139
PAW double counting = 18903.36253198 -18759.10631882
entropy T*S EENTRO = 0.04027401
eigenvalues EBANDS = -2243.03188519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58608879 eV
energy without entropy = -383.62636280 energy(sigma->0) = -383.59951346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6238039E-01 (-0.1858882E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1577375 magnetization
Broyden mixing:
rms(total) = 0.10411E+00 rms(broyden)= 0.10399E+00
rms(prec ) = 0.12209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.2740 1.2260 0.9304 0.9304 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20255.78810986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98564642
PAW double counting = 18995.32281146 -18851.04476911
entropy T*S EENTRO = 0.04729710
eigenvalues EBANDS = -2225.03460123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52370841 eV
energy without entropy = -383.57100551 energy(sigma->0) = -383.53947411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1901433E-01 (-0.6528058E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1578181 magnetization
Broyden mixing:
rms(total) = 0.91343E-01 rms(broyden)= 0.91084E-01
rms(prec ) = 0.10805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.2364 1.3925 1.0604 1.0604 0.8493 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20263.97477899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09681431
PAW double counting = 18977.83285813 -18833.51661478
entropy T*S EENTRO = 0.05586753
eigenvalues EBANDS = -2216.98685710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50469407 eV
energy without entropy = -383.56056161 energy(sigma->0) = -383.52331658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2435037E-01 (-0.9366734E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1576375 magnetization
Broyden mixing:
rms(total) = 0.82664E-01 rms(broyden)= 0.82486E-01
rms(prec ) = 0.96517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
2.1458 1.7546 1.0592 1.0592 0.6935 0.6935 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20277.13868212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33714658
PAW double counting = 18976.57259176 -18832.21103348
entropy T*S EENTRO = 0.05332296
eigenvalues EBANDS = -2204.08170622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48034370 eV
energy without entropy = -383.53366667 energy(sigma->0) = -383.49811803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.7699704E-02 (-0.9127430E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1536317 magnetization
Broyden mixing:
rms(total) = 0.71159E-01 rms(broyden)= 0.70881E-01
rms(prec ) = 0.84342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.3954 2.3954 1.1222 1.1222 0.9277 0.6053 0.6053 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20285.53803383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49531025
PAW double counting = 18972.37055932 -18827.99174206
entropy T*S EENTRO = 0.05278867
eigenvalues EBANDS = -2195.84954317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47264400 eV
energy without entropy = -383.52543267 energy(sigma->0) = -383.49024022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1859976E-01 (-0.7466495E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1522088 magnetization
Broyden mixing:
rms(total) = 0.37200E-01 rms(broyden)= 0.36926E-01
rms(prec ) = 0.47220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.6306 2.6306 1.0886 1.0886 0.9472 0.9472 0.5511 0.5511 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20306.20950272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83306664
PAW double counting = 18959.41716989 -18814.98581369
entropy T*S EENTRO = 0.04923631
eigenvalues EBANDS = -2175.54621749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45404424 eV
energy without entropy = -383.50328056 energy(sigma->0) = -383.47045635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3010646E-03 (-0.1926654E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1506325 magnetization
Broyden mixing:
rms(total) = 0.16931E-01 rms(broyden)= 0.16849E-01
rms(prec ) = 0.25118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
3.1399 2.5290 1.1228 1.1228 0.9820 0.9568 0.9568 0.5531 0.5531 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20317.31510823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99302303
PAW double counting = 18946.65122922 -18802.20507861
entropy T*S EENTRO = 0.04965348
eigenvalues EBANDS = -2164.61547890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45374318 eV
energy without entropy = -383.50339666 energy(sigma->0) = -383.47029434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6872139E-02 (-0.5034046E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1496773 magnetization
Broyden mixing:
rms(total) = 0.15891E-01 rms(broyden)= 0.15874E-01
rms(prec ) = 0.21569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
3.5121 2.5227 1.2854 1.2854 1.1102 0.9710 0.9710 0.8060 0.5486 0.5486
0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20326.62350937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08338873
PAW double counting = 18927.04939719 -18782.59134913
entropy T*S EENTRO = 0.04926903
eigenvalues EBANDS = -2155.41582857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46061532 eV
energy without entropy = -383.50988434 energy(sigma->0) = -383.47703833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1244529E-01 (-0.4533368E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1495056 magnetization
Broyden mixing:
rms(total) = 0.23819E-01 rms(broyden)= 0.23757E-01
rms(prec ) = 0.27218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
3.9265 2.4973 2.0670 1.1277 1.1277 0.9644 0.9644 0.9322 0.5566 0.5566
0.2960 0.4619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20335.86563808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14907050
PAW double counting = 18909.44904432 -18764.98709703
entropy T*S EENTRO = 0.04990176
eigenvalues EBANDS = -2146.25635889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47306060 eV
energy without entropy = -383.52296236 energy(sigma->0) = -383.48969452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6334346E-02 (-0.2001835E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1490303 magnetization
Broyden mixing:
rms(total) = 0.12767E-01 rms(broyden)= 0.12750E-01
rms(prec ) = 0.15174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
4.6164 2.4861 2.2337 1.2404 1.0740 1.0740 0.9536 0.9536 0.7791 0.5529
0.5529 0.2961 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20340.63539505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18090503
PAW double counting = 18905.87107982 -18761.40937631
entropy T*S EENTRO = 0.05006922
eigenvalues EBANDS = -2141.52469448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47939495 eV
energy without entropy = -383.52946418 energy(sigma->0) = -383.49608469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6597823E-02 (-0.1111721E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1489851 magnetization
Broyden mixing:
rms(total) = 0.56507E-02 rms(broyden)= 0.55893E-02
rms(prec ) = 0.71732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
5.2236 2.5480 2.5480 1.2127 1.2127 1.0528 1.0528 0.9177 0.8915 0.8915
0.5531 0.5531 0.2961 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20343.86071953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19058343
PAW double counting = 18904.77459646 -18760.31079734
entropy T*S EENTRO = 0.04951011
eigenvalues EBANDS = -2138.31718272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48599277 eV
energy without entropy = -383.53550289 energy(sigma->0) = -383.50249614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7952155E-02 (-0.4933805E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1485479 magnetization
Broyden mixing:
rms(total) = 0.48368E-02 rms(broyden)= 0.48317E-02
rms(prec ) = 0.57788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
5.8265 2.8527 2.4539 1.4040 1.4040 1.0825 1.0312 1.0312 0.9168 0.9168
0.5529 0.5529 0.6454 0.2961 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20346.19102836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19485530
PAW double counting = 18910.89243725 -18766.42921958
entropy T*S EENTRO = 0.04953729
eigenvalues EBANDS = -2135.99854364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49394493 eV
energy without entropy = -383.54348222 energy(sigma->0) = -383.51045736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5447901E-02 (-0.2707519E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1487120 magnetization
Broyden mixing:
rms(total) = 0.38110E-02 rms(broyden)= 0.37991E-02
rms(prec ) = 0.46233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
6.6788 3.1739 2.3720 2.1126 1.1135 1.1135 0.9269 0.9269 0.9020 0.9020
0.9285 0.9285 0.5527 0.5527 0.2961 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20347.40887906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18862896
PAW double counting = 18913.60898648 -18769.14449804
entropy T*S EENTRO = 0.04966319
eigenvalues EBANDS = -2134.78131118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49939283 eV
energy without entropy = -383.54905602 energy(sigma->0) = -383.51594723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4372521E-02 (-0.2522314E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1486962 magnetization
Broyden mixing:
rms(total) = 0.18237E-02 rms(broyden)= 0.18164E-02
rms(prec ) = 0.22525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
6.9997 3.2259 2.3069 2.0577 1.1894 1.1894 1.0682 1.0682 0.9181 0.9181
0.8966 0.8966 0.7940 0.5527 0.5527 0.2961 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.17327787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18266612
PAW double counting = 18916.26528253 -18771.79987233
entropy T*S EENTRO = 0.04963079
eigenvalues EBANDS = -2134.01621140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50376535 eV
energy without entropy = -383.55339614 energy(sigma->0) = -383.52030895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1496450E-02 (-0.7240963E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1485673 magnetization
Broyden mixing:
rms(total) = 0.15138E-02 rms(broyden)= 0.15086E-02
rms(prec ) = 0.18483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
7.4541 3.6281 2.3137 2.3137 1.3903 1.3903 0.9077 0.9077 0.9462 0.9462
1.0177 1.0177 0.8546 0.8546 0.5527 0.5527 0.2961 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.35307947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18087105
PAW double counting = 18915.52238491 -18771.05690386
entropy T*S EENTRO = 0.04960715
eigenvalues EBANDS = -2133.83615840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50526180 eV
energy without entropy = -383.55486895 energy(sigma->0) = -383.52179752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2184280E-02 (-0.1010303E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1485470 magnetization
Broyden mixing:
rms(total) = 0.19011E-02 rms(broyden)= 0.18990E-02
rms(prec ) = 0.21558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
7.9298 4.1102 2.5053 2.5053 1.5558 0.9804 0.9804 1.1882 1.1882 0.9595
0.9595 0.9864 0.9864 0.5527 0.5527 0.7694 0.7694 0.2961 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.52291843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17629988
PAW double counting = 18916.36870490 -18771.90330344
entropy T*S EENTRO = 0.04955264
eigenvalues EBANDS = -2133.66379843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50744608 eV
energy without entropy = -383.55699872 energy(sigma->0) = -383.52396363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8860788E-03 (-0.4203820E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1486007 magnetization
Broyden mixing:
rms(total) = 0.61188E-03 rms(broyden)= 0.60315E-03
rms(prec ) = 0.73646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
8.1171 4.7345 2.5628 2.5628 1.5714 1.5714 0.9739 0.9739 0.9716 0.9716
1.0907 1.0907 1.0901 0.5527 0.5527 0.8122 0.8122 0.8026 0.2961 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.60793904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17504915
PAW double counting = 18916.49385160 -18772.02842324
entropy T*S EENTRO = 0.04958446
eigenvalues EBANDS = -2133.57847191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50833216 eV
energy without entropy = -383.55791662 energy(sigma->0) = -383.52486031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4601031E-03 (-0.1669518E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1485692 magnetization
Broyden mixing:
rms(total) = 0.79475E-03 rms(broyden)= 0.79308E-03
rms(prec ) = 0.88078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
8.3132 5.0603 2.6476 2.6476 1.7702 1.7702 0.9767 0.9767 1.1817 1.1817
0.9471 0.9471 0.5527 0.5527 0.2961 0.9539 0.8425 0.8425 0.7955 0.7955
0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.62554501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17429124
PAW double counting = 18916.54486119 -18772.07965177
entropy T*S EENTRO = 0.04958505
eigenvalues EBANDS = -2133.56034978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50879226 eV
energy without entropy = -383.55837732 energy(sigma->0) = -383.52532061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2320940E-03 (-0.8069564E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485488 magnetization
Broyden mixing:
rms(total) = 0.24149E-03 rms(broyden)= 0.23974E-03
rms(prec ) = 0.29931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
8.3228 5.3338 2.6629 2.6629 2.0198 1.6988 0.9898 0.9898 1.1296 1.1296
0.9635 0.9635 1.0059 1.0059 0.5527 0.5527 1.0009 0.8043 0.8043 0.8010
0.2961 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.65381330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17444940
PAW double counting = 18915.87854932 -18771.41341972
entropy T*S EENTRO = 0.04958948
eigenvalues EBANDS = -2133.53239634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50902436 eV
energy without entropy = -383.55861384 energy(sigma->0) = -383.52555418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9551415E-04 (-0.3274696E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485443 magnetization
Broyden mixing:
rms(total) = 0.19853E-03 rms(broyden)= 0.19780E-03
rms(prec ) = 0.24445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
8.4696 5.5762 3.0722 2.5829 2.0001 2.0001 1.3259 1.3259 0.9782 0.9782
0.2961 0.5527 0.5527 0.9390 0.9390 1.0648 1.0648 1.0172 1.0172 0.7830
0.7830 0.8363 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.66372389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17444559
PAW double counting = 18915.78429890 -18771.31919470
entropy T*S EENTRO = 0.04958977
eigenvalues EBANDS = -2133.52255236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50911987 eV
energy without entropy = -383.55870965 energy(sigma->0) = -383.52564980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8789603E-04 (-0.2915775E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485465 magnetization
Broyden mixing:
rms(total) = 0.27689E-03 rms(broyden)= 0.27661E-03
rms(prec ) = 0.30705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
8.5591 6.0196 3.4885 2.5101 2.5101 1.7190 1.7190 0.9851 0.9851 0.2961
0.5527 0.5527 1.0898 1.0898 1.1110 1.1110 0.9448 0.9448 1.0286 0.8137
0.8137 0.8184 0.8184 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.67957177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17443842
PAW double counting = 18915.59476207 -18771.12957989
entropy T*S EENTRO = 0.04958816
eigenvalues EBANDS = -2133.50686157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50920777 eV
energy without entropy = -383.55879593 energy(sigma->0) = -383.52573716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3693991E-04 (-0.1665715E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485521 magnetization
Broyden mixing:
rms(total) = 0.19814E-03 rms(broyden)= 0.19743E-03
rms(prec ) = 0.22015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
8.5909 6.1152 3.5797 2.5622 2.5622 1.7005 1.7005 1.5013 1.5013 0.9877
0.9877 0.2961 0.5527 0.5527 0.9450 0.9450 1.1545 1.0539 1.0539 0.8830
0.8830 0.7930 0.7618 0.7618 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.69055837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17453868
PAW double counting = 18915.58624578 -18771.12108457
entropy T*S EENTRO = 0.04959573
eigenvalues EBANDS = -2133.49599878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50924471 eV
energy without entropy = -383.55884044 energy(sigma->0) = -383.52577662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2236556E-04 (-0.1056658E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485500 magnetization
Broyden mixing:
rms(total) = 0.11054E-03 rms(broyden)= 0.11024E-03
rms(prec ) = 0.12543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
8.7411 6.5358 4.0739 2.6311 2.4043 2.4043 1.6597 1.3610 1.3610 0.9843
0.9843 0.2961 0.5527 0.5527 1.1542 1.1542 0.9534 0.9534 0.9226 0.9226
0.9649 0.9649 0.8222 0.7811 0.7811 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.69650073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17455659
PAW double counting = 18915.72964856 -18771.26448548
entropy T*S EENTRO = 0.04959162
eigenvalues EBANDS = -2133.49009444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50926707 eV
energy without entropy = -383.55885869 energy(sigma->0) = -383.52579761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1083140E-04 (-0.5682993E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1485488 magnetization
Broyden mixing:
rms(total) = 0.69506E-04 rms(broyden)= 0.69166E-04
rms(prec ) = 0.75212E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
8.8290 6.5999 4.2529 2.6277 2.5904 2.1755 1.2797 1.2797 1.4636 1.2862
1.2862 0.9890 0.9890 0.2961 0.5527 0.5527 0.9414 0.9414 0.9875 0.9875
1.0426 1.0076 0.7725 0.7725 0.8155 0.8155 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.69884245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17448060
PAW double counting = 18915.72345156 -18771.25826547
entropy T*S EENTRO = 0.04958948
eigenvalues EBANDS = -2133.48770844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50927791 eV
energy without entropy = -383.55886738 energy(sigma->0) = -383.52580773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3059477E-05 (-0.2106502E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1485488 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.74631122
-Hartree energ DENC = -20348.70106337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17449605
PAW double counting = 18915.71757772 -18771.25239055
entropy T*S EENTRO = 0.04959063
eigenvalues EBANDS = -2133.48550826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50928096 eV
energy without entropy = -383.55887160 energy(sigma->0) = -383.52581118
--------------------------------------------------------------------------------------------------------
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 -57.5856 2 -57.4230 3 -57.9671 4 -57.6511 5 -57.5691
6 -58.0272 7 -93.0671 8 -93.5225 9 -93.0612 10 -92.7936
11 -92.7764 12 -93.1767 13 -93.5791 14 -93.1337 15 -92.8324
16 -92.8069 17 -79.3697 18 -79.7156 19 -80.4297 20 -80.2470
21 -79.5062 22 -79.8040 23 -80.5018 24 -80.2999 25 -71.9831
26 -72.2297 27 -72.2546 28 -71.9425 29 -72.1608 30 -72.3354
31 -41.7016 32 -41.6077 33 -43.4159 34 -41.2199 35 -41.1738
36 -41.2811 37 -41.7656 38 -41.7990 39 -41.7346 40 -44.7504
41 -44.6869 42 -39.7611 43 -39.7360 44 -39.6978 45 -39.7668
46 -39.7212 47 -39.8067 48 -42.9240 49 -42.9359 50 -42.9141
51 -42.9726 52 -41.7670 53 -41.6820 54 -43.5441 55 -41.3801
56 -41.3163 57 -41.4561 58 -41.8232 59 -41.8527 60 -41.8008
61 -44.8239 62 -44.7472 63 -39.9315 64 -39.8340 65 -39.8566
66 -39.8454 67 -39.7508 68 -39.8251 69 -42.9486 70 -42.9662
71 -43.0364 72 -43.0408
E-fermi : -5.1905 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0653 2.00000
2 -25.0050 2.00000
3 -24.5185 2.00000
4 -24.4500 2.00000
5 -24.1543 2.00000
6 -24.0640 2.00000
7 -23.6450 2.00000
8 -23.5315 2.00000
9 -20.5223 2.00000
10 -20.5126 2.00000
11 -20.3424 2.00000
12 -20.3233 2.00000
13 -19.5578 2.00000
14 -19.5425 2.00000
15 -17.2992 2.00000
16 -17.2275 2.00000
17 -16.8053 2.00000
18 -16.7000 2.00000
19 -16.3986 2.00000
20 -16.2755 2.00000
21 -13.7124 2.00000
22 -13.5925 2.00000
23 -13.3705 2.00000
24 -13.2323 2.00000
25 -12.8103 2.00000
26 -12.7714 2.00000
27 -12.5667 2.00000
28 -12.5097 2.00000
29 -12.2707 2.00000
30 -12.1395 2.00000
31 -11.7068 2.00000
32 -11.6271 2.00000
33 -11.4426 2.00000
34 -11.3576 2.00000
35 -11.3530 2.00000
36 -11.3088 2.00000
37 -10.5618 2.00000
38 -10.5185 2.00000
39 -10.2456 2.00000
40 -10.1760 2.00000
41 -10.0115 2.00000
42 -9.9245 2.00000
43 -9.8569 2.00000
44 -9.7844 2.00000
45 -9.6594 2.00000
46 -9.6341 2.00000
47 -9.5529 2.00000
48 -9.4930 2.00000
49 -9.4556 2.00000
50 -9.3866 2.00000
51 -9.2752 2.00000
52 -9.1744 2.00000
53 -9.1550 2.00000
54 -9.0972 2.00000
55 -9.0818 2.00000
56 -8.9470 2.00000
57 -8.8026 2.00000
58 -8.7200 2.00000
59 -8.6438 2.00000
60 -8.6313 2.00000
61 -8.4766 2.00000
62 -8.4472 2.00000
63 -8.2291 2.00000
64 -8.1918 2.00000
65 -8.1084 2.00000
66 -8.0738 2.00000
67 -7.9298 2.00000
68 -7.9277 2.00000
69 -7.8617 2.00000
70 -7.7916 2.00000
71 -7.5421 2.00000
72 -7.4686 2.00000
73 -7.4347 2.00000
74 -7.3510 2.00000
75 -7.2047 2.00000
76 -7.1091 2.00000
77 -7.0736 2.00000
78 -7.0390 2.00000
79 -6.8763 2.00000
80 -6.8565 2.00000
81 -6.7726 2.00000
82 -6.7319 2.00000
83 -6.7088 2.00000
84 -6.5674 2.00000
85 -6.0983 2.00000
86 -6.0449 2.00000
87 -5.9556 2.00000
88 -5.8977 2.00001
89 -5.3996 2.05844
90 -5.3882 2.04780
91 -5.3522 1.98437
92 -5.3276 1.90939
93 -0.8344 -0.00000
94 -0.7651 -0.00000
95 -0.3728 -0.00000
96 -0.3373 -0.00000
97 -0.2047 -0.00000
98 -0.1088 -0.00000
99 -0.0572 -0.00000
100 -0.0369 -0.00000
101 0.1437 0.00000
102 0.2414 0.00000
103 0.2852 0.00000
104 0.3367 0.00000
105 0.3759 0.00000
106 0.4064 0.00000
107 0.5131 0.00000
108 0.5230 0.00000
109 0.5457 0.00000
110 0.6044 0.00000
111 0.6374 0.00000
112 0.6608 0.00000
113 0.6743 0.00000
114 0.7007 0.00000
115 0.7513 0.00000
116 0.7659 0.00000
117 0.8007 0.00000
118 0.8177 0.00000
119 0.8319 0.00000
120 0.8464 0.00000
121 0.9060 0.00000
122 0.9202 0.00000
123 0.9232 0.00000
124 1.0394 0.00000
125 1.0503 0.00000
126 1.0826 0.00000
127 1.0960 0.00000
128 1.1122 0.00000
129 1.1475 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.160 0.035 -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
-0.036 0.035 -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 5043.26773 3706.87697 5241.58879 606.97255 -453.13975 1365.54424
Hartree 7035.11476 5836.30576 7477.28190 508.67075 -380.29694 1321.67674
E(xc) -723.82607 -724.06186 -723.87319 0.28025 -0.29433 -0.09345
Local -14070.17814-11532.03976-14685.93461 -1107.76882 811.75750 -2689.25505
n-local -65.40402 -63.05691 -64.68388 -0.06113 -0.36499 -1.48872
augment 10.97499 10.21045 10.07234 -0.35895 1.46979 -0.04014
Kinetic 2746.16847 2742.08417 2721.45193 -7.60735 20.79139 3.57422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1195421 -10.9184290 -11.3339851 0.1272921 -0.0773287 -0.0821473
in kB -1.9794976 -1.9436955 -2.0176727 0.0226605 -0.0137660 -0.0146238
external PRESSURE = -1.9802886 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.612E-04 -.145E-04 0.307E-06
0.537E+02 0.182E+03 0.273E+02 -.534E+02 -.179E+03 -.271E+02 -.306E+00 -.304E+01 -.275E+00 -.103E-04 -.221E-04 -.252E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.246E+00 -.341E-04 0.536E-04 0.619E-05
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0.832E+02 -.548E+02 -.886E+02 -.803E+02 0.542E+02 0.874E+02 -.286E+01 0.583E+00 0.123E+01 0.271E-04 -.570E-05 -.319E-04
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0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.258E+02 0.236E+02 0.137E+00 0.287E+01 -.161E+01 -.373E-04 -.353E-04 0.269E-04
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0.574E+02 0.968E+02 0.864E+02 -.592E+02 -.973E+02 -.881E+02 0.184E+01 0.487E+00 0.174E+01 0.138E-03 0.590E-04 0.132E-03
0.805E+02 0.108E+03 -.997E+02 -.819E+02 -.108E+03 0.102E+03 0.152E+01 0.287E+00 -.163E+01 0.127E-03 -.201E-04 -.232E-03
-.910E+02 -.648E+02 0.260E+03 0.127E+03 0.620E+02 -.271E+03 -.360E+02 0.278E+01 0.104E+02 0.147E-04 -.467E-04 -.274E-04
0.687E+02 -.558E+02 -.104E+03 -.755E+02 0.529E+02 0.121E+03 0.686E+01 0.290E+01 -.176E+02 -.530E-04 0.149E-04 -.134E-03
0.601E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.888E+01 -.160E+01 -.572E-04 -.944E-04 -.127E-04
0.229E+03 -.228E+03 -.519E+02 -.213E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.852E+01 -.367E-04 -.134E-03 0.122E-03
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0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.220E-04 0.545E-05 0.867E-05
0.823E+01 -.737E+02 -.427E+02 -.710E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.148E-04 -.245E-05 0.984E-05
0.445E+02 -.465E+02 0.773E+02 -.507E+02 0.499E+02 -.813E+02 0.614E+01 -.337E+01 0.395E+01 -.148E-04 0.115E-05 -.178E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.153E-05 -.144E-04 -.563E-05
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0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.478E-06 -.127E-04 -.983E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.164E-05 0.629E-05 0.197E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.758E-05 0.132E-04 0.904E-05
0.217E+01 0.677E+02 0.277E+02 0.108E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.759E-05 0.105E-04 -.118E-05
0.635E+02 -.603E+02 0.931E+02 -.680E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.552E-05 -.140E-04 -.921E-05
0.112E+03 0.382E+00 -.449E+02 -.120E+03 -.226E+01 0.483E+02 0.735E+01 0.187E+01 -.336E+01 -.934E-05 -.161E-04 0.249E-04
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0.700E+01 -.625E+02 -.270E+02 -.707E+01 0.650E+02 0.289E+02 0.621E-01 -.245E+01 -.189E+01 0.248E-04 0.303E-04 -.616E-05
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-.808E+01 0.226E+02 0.556E+02 0.820E+01 -.233E+02 -.586E+02 -.118E+00 0.730E+00 0.299E+01 0.367E-04 0.114E-04 -.113E-04
0.251E+02 0.597E+02 -.147E+01 -.271E+02 -.618E+02 0.223E+00 0.194E+01 0.205E+01 0.125E+01 0.965E-05 -.483E-04 -.427E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.591E-04 -.325E-04 -.218E-04
0.853E+02 -.192E+02 -.259E+02 -.921E+02 0.214E+02 0.248E+02 0.674E+01 -.225E+01 0.113E+01 -.211E-03 0.893E-04 -.303E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.472E+01 0.115E-03 0.153E-03 0.147E-03
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.407E+02 -.727E+02 -.479E+01 -.215E+01 0.491E+01 -.718E-04 -.198E-04 0.724E-04
-.330E+01 -.540E+02 -.596E+02 0.445E+01 0.573E+02 0.659E+02 -.115E+01 -.321E+01 -.634E+01 -.570E-05 -.375E-04 -.121E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.549E+00 -.987E-01 -.523E+01 -.642E-05 0.314E-06 -.634E-05
-.931E+02 0.162E+02 -.776E+01 0.980E+02 -.180E+02 0.691E+01 -.490E+01 0.181E+01 0.846E+00 -.204E-04 -.591E-05 -.120E-04
-.358E+02 -.623E+02 0.744E+02 0.388E+02 0.692E+02 -.773E+02 -.300E+01 -.687E+01 0.290E+01 0.171E-04 0.151E-04 -.240E-04
0.155E+02 -.375E+01 -.806E+02 -.155E+02 0.276E+01 0.859E+02 0.416E-01 0.988E+00 -.529E+01 0.139E-05 0.320E-05 0.530E-05
0.442E+02 0.252E+02 0.646E+01 -.474E+02 -.288E+02 -.879E+01 0.324E+01 0.365E+01 0.234E+01 -.568E-05 -.284E-05 -.176E-04
0.414E+02 -.641E+02 -.972E+01 -.436E+02 0.689E+02 0.893E+01 0.214E+01 -.481E+01 0.789E+00 -.332E-05 -.467E-05 -.317E-05
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 0.247E-05 -.449E-04 0.172E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.228E+00 -.559E+00 -.532E+01 0.592E-06 -.202E-04 0.148E-04
0.623E+02 -.143E+02 -.414E+00 -.671E+02 0.120E+02 -.690E+00 0.474E+01 0.232E+01 0.111E+01 0.148E-04 -.184E-04 0.994E-05
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.949E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.281E-05 -.294E-04 -.198E-04
-.369E+02 -.901E+02 -.712E+02 0.373E+02 0.962E+02 0.769E+02 -.345E+00 -.605E+01 -.570E+01 -.147E-04 -.427E-04 -.543E-06
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.726E+00 0.157E+00 0.299E+01 -.115E-05 -.186E-04 0.123E-04
-.706E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 -.144E-04 -.180E-04 -.208E-04
0.379E+02 0.429E+02 -.457E+00 -.405E+02 -.442E+02 0.145E+01 0.263E+01 0.133E+01 -.988E+00 0.300E-04 0.921E-05 0.418E-05
0.763E+01 0.825E+00 0.518E+02 -.817E+01 0.983E+00 -.543E+02 0.543E+00 -.180E+01 0.249E+01 0.230E-04 -.595E-05 0.223E-04
0.385E+02 -.319E+01 -.270E+02 -.408E+02 0.519E+01 0.272E+02 0.231E+01 -.202E+01 -.211E+00 0.243E-04 -.615E-05 -.274E-04
0.190E+02 0.565E+02 -.249E+02 -.201E+02 -.594E+02 0.253E+02 0.110E+01 0.287E+01 -.405E+00 0.282E-04 0.846E-05 -.477E-04
-.273E+02 -.583E+02 -.550E+02 0.286E+02 0.654E+02 0.567E+02 -.129E+01 -.695E+01 -.170E+01 0.366E-05 -.538E-05 -.312E-04
-.753E+02 0.575E+02 -.449E+02 0.812E+02 -.618E+02 0.465E+02 -.573E+01 0.423E+01 -.152E+01 0.137E-05 0.301E-05 -.469E-04
-.699E+02 0.114E+02 0.645E+02 0.750E+02 -.992E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 0.634E-05 0.309E-04 0.293E-04
-.347E+02 0.828E+02 -.330E+02 0.366E+02 -.881E+02 0.373E+02 -.194E+01 0.536E+01 -.429E+01 0.355E-05 0.448E-04 0.147E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.589E+02 -.325E+02 -.234E-12 -.995E-13 -.441E-12 -.394E+02 0.589E+02 0.326E+02 0.116E-02 -.741E-03 -.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15299 10.57514 4.64730 0.002050 -0.000394 -0.006248
7.71123 7.97091 3.91628 0.006030 -0.004267 0.001319
3.80508 9.14955 3.16673 0.002600 0.001677 0.003130
19.65385 12.74282 7.54178 -0.001451 0.011569 0.006269
16.75698 11.58803 7.56402 -0.003970 0.009470 -0.003677
18.15471 15.48515 7.54119 -0.006263 -0.000371 -0.000570
7.77082 9.83441 4.02109 -0.023806 -0.001750 -0.020214
4.75117 10.74400 3.43316 0.000661 -0.000299 0.003639
10.51574 10.81880 5.16216 -0.030225 0.006269 -0.003073
13.18962 9.52835 5.17143 0.003725 -0.019559 -0.009724
10.94706 8.47706 7.02838 0.001621 -0.010944 0.007255
18.46880 11.46620 6.82513 0.010473 -0.029582 0.019011
19.58150 14.47603 6.86959 0.001199 -0.008312 0.002203
19.37896 8.41348 6.76908 0.010313 0.018207 0.063340
17.43229 6.38431 5.71162 0.005615 0.063739 0.069760
17.27579 7.30065 8.63412 0.132596 0.072886 0.181868
8.14832 10.49473 2.55286 0.008524 -0.010900 0.001682
8.97039 10.23922 5.08393 0.050021 0.017685 0.018291
5.48505 11.25854 2.01776 -0.009230 0.007721 -0.011369
3.69170 11.96714 3.83848 -0.006207 -0.003056 0.006586
18.39590 11.63209 5.18072 -0.011195 -0.003252 0.002311
19.06191 9.97111 7.18855 -0.001657 0.015329 -0.015237
19.45248 14.25986 5.21235 -0.000614 0.007525 -0.002526
21.00953 15.30434 7.10295 0.002909 -0.009496 -0.019906
11.55793 9.56101 5.78689 0.003919 0.010449 -0.007988
10.07090 9.23106 8.30935 0.016127 0.007092 0.009270
13.84888 11.12216 5.26350 0.012879 0.000857 -0.031894
18.01963 7.37014 7.04349 -0.020757 -0.054368 -0.117911
18.33910 7.67976 9.94139 -0.310028 -0.071880 -0.194888
18.47901 5.13059 5.15125 0.059909 -0.079776 0.015716
5.80452 10.00263 5.52429 0.001206 0.005713 0.001015
6.38882 11.59201 5.00911 -0.001134 -0.001637 -0.002108
7.38386 10.89885 2.09136 -0.005488 -0.000956 -0.002307
7.55647 7.50980 4.90320 -0.004483 -0.001356 0.002566
8.66297 7.59016 3.51478 -0.005413 -0.000478 0.001911
6.90828 7.63001 3.24517 -0.004188 -0.001916 -0.001817
3.01023 9.27423 2.41551 -0.003146 0.001132 -0.002525
3.33857 8.79500 4.09932 -0.004336 -0.000471 0.000061
4.47744 8.35349 2.81252 -0.003040 -0.000824 0.000467
4.93055 11.72299 1.37075 0.001563 -0.004517 0.007817
2.83999 11.71891 4.22892 0.006284 -0.000556 -0.000942
11.00730 11.21943 3.81379 0.000401 -0.001016 0.008586
10.48091 11.99635 6.07805 -0.001538 -0.008345 -0.003108
13.90988 8.47950 5.96039 -0.003401 0.002753 -0.007174
13.25290 9.18068 3.71941 -0.005139 0.000155 0.009392
10.00329 7.49401 6.42352 0.000326 -0.002530 -0.003404
12.13104 7.79101 7.61681 -0.000486 0.003596 0.000181
9.12285 9.56086 8.14345 -0.010345 -0.001880 -0.004978
10.55022 9.84114 8.96849 -0.009890 -0.005859 -0.007579
14.53653 11.42112 4.57461 -0.010710 -0.008776 0.011280
14.02140 11.56700 6.16177 -0.001962 0.007316 0.007353
19.53004 12.77295 8.63823 0.004962 0.001556 -0.004842
20.67612 12.36876 7.35473 0.007043 0.002089 -0.003378
18.76813 12.47738 4.85206 -0.000465 0.005250 -0.001702
16.75898 11.39105 8.64625 0.005198 0.001188 0.010066
16.09751 10.84741 7.08629 0.005186 -0.003938 0.011053
16.32246 12.58656 7.39818 0.002939 -0.010372 0.003897
18.13213 16.49319 7.09944 -0.000031 0.006544 -0.000487
18.21596 15.59599 8.63524 0.002273 0.002612 0.000379
17.19258 15.00211 7.31323 -0.000561 0.001506 0.001779
19.69450 15.00744 4.64292 0.000085 -0.005287 0.001565
21.02068 16.00357 7.77324 0.000400 0.019566 0.016265
19.72365 8.31221 5.31906 0.004258 -0.002803 -0.021998
20.55426 8.00609 7.59298 -0.002857 0.002273 -0.012480
16.17893 5.74784 6.20694 -0.008876 -0.002700 0.001954
17.18676 7.24312 4.52058 -0.000182 0.011716 -0.012944
16.16089 8.28876 8.73418 -0.007784 -0.008830 -0.003829
16.76362 5.91301 8.81524 -0.007138 -0.026832 -0.003901
18.52918 8.64921 10.16676 0.039613 0.132297 0.035900
19.14305 7.09752 10.14052 0.164308 -0.095985 0.043029
19.21915 5.35238 4.48848 -0.021018 -0.006173 0.010700
18.76641 4.37369 5.77082 -0.028201 0.054505 -0.052134
-----------------------------------------------------------------------------------
total drift: -0.013737 -0.012684 0.019836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5092809645 eV
energy without entropy= -383.5588715972 energy(sigma->0) = -383.52581118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.978 0.236 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 709.688
User time (sec): 637.899
System time (sec): 71.788
Elapsed time (sec): 712.822
Maximum memory used (kb): 1300176.
Average memory used (kb): N/A
Minor page faults: 484933
Major page faults: 0
Voluntary context switches: 12573