iterations/neb0_image04_iter60_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 10:35:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.640 0.493- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.558 0.580 0.507- 57 1.10 56 1.10 55 1.10 12 1.85
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.165 0.536 0.239- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.74
10 0.443 0.474 0.347- 44 1.48 45 1.50 27 1.73 25 1.74
11 0.371 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.613 0.576 0.450- 22 1.65 21 1.65 5 1.85 4 1.87
13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.76
16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.277 0.520 0.177- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.596 0.268- 41 0.97 8 1.67
21 0.604 0.584 0.342- 54 0.98 12 1.65
22 0.633 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.694 0.770 0.462- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.74 11 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.344- 51 1.02 50 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.73
30 0.609 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.500 0.378- 1 1.10
32 0.220 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.227- 2 1.10
37 0.107 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.265- 9 1.48
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.427 0.403- 10 1.48
45 0.445 0.450 0.253- 10 1.50
46 0.339 0.372 0.439- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.608- 26 1.02
50 0.488 0.566 0.311- 27 1.02
51 0.460 0.581 0.404- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.624 0.481- 4 1.11
54 0.618 0.624 0.315- 21 0.98
55 0.559 0.576 0.580- 5 1.10
56 0.539 0.538 0.480- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.564- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.752 0.298- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.345- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.611 0.434 0.667- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.618 0.219 0.373- 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)
0.211358460 0.527566990 0.318663950
0.262942470 0.396537600 0.271881540
0.132948400 0.456410050 0.221067030
0.652695190 0.639888090 0.493018860
0.557871720 0.580404610 0.506908270
0.599218840 0.775626610 0.491562170
0.265002610 0.489775090 0.277358010
0.164564720 0.535938430 0.238578780
0.355945340 0.540289450 0.353828530
0.442926600 0.473864800 0.347463950
0.370601560 0.422392710 0.477896290
0.612647400 0.575659610 0.449940740
0.647639930 0.726042730 0.447232580
0.640644220 0.421957720 0.442467500
0.574980510 0.321363770 0.370845320
0.569954950 0.365673850 0.566335530
0.276923510 0.519642090 0.177313620
0.304406490 0.512321520 0.348040340
0.188584170 0.562624240 0.144105330
0.129109030 0.596480850 0.267932510
0.603851680 0.584256420 0.341739140
0.632570200 0.500458260 0.470417680
0.644135820 0.713890860 0.336983950
0.694496810 0.769505420 0.462325740
0.389850530 0.476223870 0.394230400
0.341427550 0.459848180 0.563958620
0.459296530 0.556753690 0.343829420
0.594544310 0.370647270 0.459672010
0.605184780 0.385204310 0.653505800
0.609489140 0.258343060 0.333066820
0.199796120 0.499548160 0.377611800
0.219624830 0.578326340 0.342389660
0.252152610 0.543047000 0.148434280
0.257424840 0.373120880 0.337319140
0.294557380 0.377186480 0.244997310
0.236216840 0.380046990 0.226562610
0.106503840 0.463147230 0.171069720
0.117218020 0.439411260 0.283384280
0.154832660 0.415892090 0.197772190
0.169882360 0.585705390 0.101481480
0.100829760 0.582787010 0.292904230
0.372433570 0.560596810 0.264760280
0.355140980 0.598634170 0.416089780
0.469628980 0.427072100 0.402591100
0.444866170 0.449760320 0.252816580
0.339210450 0.372441840 0.438779630
0.410400720 0.388451610 0.517188810
0.309748020 0.476284170 0.552439990
0.356879990 0.491134380 0.607622650
0.488433690 0.566123860 0.310516420
0.459873360 0.580859840 0.403855650
0.647357040 0.641048670 0.565794220
0.687418770 0.623579620 0.481404180
0.617964150 0.623597480 0.314886870
0.559090550 0.576136690 0.580153570
0.539100640 0.537727280 0.479665520
0.540305920 0.626832680 0.489434940
0.598367590 0.826251630 0.462624340
0.601517610 0.781438690 0.564437650
0.566872010 0.751989210 0.477235290
0.650688680 0.751533980 0.298177860
0.694627430 0.803002420 0.509411440
0.651704180 0.416885330 0.345434620
0.679543960 0.400575480 0.497460170
0.533092740 0.289270110 0.403772810
0.566698590 0.364093140 0.291050010
0.532319710 0.413931060 0.574025590
0.553495200 0.295966160 0.577554910
0.611405260 0.434004360 0.667363490
0.632299520 0.356309800 0.666742680
0.633914030 0.268641320 0.287888900
0.618425550 0.219317710 0.372531050
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)
0.21135846 0.52756699 0.31866395
0.26294247 0.39653760 0.27188154
0.13294840 0.45641005 0.22106703
0.65269519 0.63988809 0.49301886
0.55787172 0.58040461 0.50690827
0.59921884 0.77562661 0.49156217
0.26500261 0.48977509 0.27735801
0.16456472 0.53593843 0.23857878
0.35594534 0.54028945 0.35382853
0.44292660 0.47386480 0.34746395
0.37060156 0.42239271 0.47789629
0.61264740 0.57565961 0.44994074
0.64763993 0.72604273 0.44723258
0.64064422 0.42195772 0.44246750
0.57498051 0.32136377 0.37084532
0.56995495 0.36567385 0.56633553
0.27692351 0.51964209 0.17731362
0.30440649 0.51232152 0.34804034
0.18858417 0.56262424 0.14410533
0.12910903 0.59648085 0.26793251
0.60385168 0.58425642 0.34173914
0.63257020 0.50045826 0.47041768
0.64413582 0.71389086 0.33698395
0.69449681 0.76950542 0.46232574
0.38985053 0.47622387 0.39423040
0.34142755 0.45984818 0.56395862
0.45929653 0.55675369 0.34382942
0.59454431 0.37064727 0.45967201
0.60518478 0.38520431 0.65350580
0.60948914 0.25834306 0.33306682
0.19979612 0.49954816 0.37761180
0.21962483 0.57832634 0.34238966
0.25215261 0.54304700 0.14843428
0.25742484 0.37312088 0.33731914
0.29455738 0.37718648 0.24499731
0.23621684 0.38004699 0.22656261
0.10650384 0.46314723 0.17106972
0.11721802 0.43941126 0.28338428
0.15483266 0.41589209 0.19777219
0.16988236 0.58570539 0.10148148
0.10082976 0.58278701 0.29290423
0.37243357 0.56059681 0.26476028
0.35514098 0.59863417 0.41608978
0.46962898 0.42707210 0.40259110
0.44486617 0.44976032 0.25281658
0.33921045 0.37244184 0.43877963
0.41040072 0.38845161 0.51718881
0.30974802 0.47628417 0.55243999
0.35687999 0.49113438 0.60762265
0.48843369 0.56612386 0.31051642
0.45987336 0.58085984 0.40385565
0.64735704 0.64104867 0.56579422
0.68741877 0.62357962 0.48140418
0.61796415 0.62359748 0.31488687
0.55909055 0.57613669 0.58015357
0.53910064 0.53772728 0.47966552
0.54030592 0.62683268 0.48943494
0.59836759 0.82625163 0.46262434
0.60151761 0.78143869 0.56443765
0.56687201 0.75198921 0.47723529
0.65068868 0.75153398 0.29817786
0.69462743 0.80300242 0.50941144
0.65170418 0.41688533 0.34543462
0.67954396 0.40057548 0.49746017
0.53309274 0.28927011 0.40377281
0.56669859 0.36409314 0.29105001
0.53231971 0.41393106 0.57402559
0.55349520 0.29596616 0.57755491
0.61140526 0.43400436 0.66736349
0.63229952 0.35630980 0.66674268
0.63391403 0.26864132 0.28788890
0.61842555 0.21931771 0.37253105
position of ions in cartesian coordinates (Angst):
6.34075380 10.55133980 4.77995925
7.88827410 7.93075200 4.07822310
3.98845200 9.12820100 3.31600545
19.58085570 12.79776180 7.39528290
16.73615160 11.60809220 7.60362405
17.97656520 15.51253220 7.37343255
7.95007830 9.79550180 4.16037015
4.93694160 10.71876860 3.57868170
10.67836020 10.80578900 5.30742795
13.28779800 9.47729600 5.21195925
11.11804680 8.44785420 7.16844435
18.37942200 11.51319220 6.74911110
19.42919790 14.52085460 6.70848870
19.21932660 8.43915440 6.63701250
17.24941530 6.42727540 5.56267980
17.09864850 7.31347700 8.49503295
8.30770530 10.39284180 2.65970430
9.13219470 10.24643040 5.22060510
5.65752510 11.25248480 2.16157995
3.87327090 11.92961700 4.01898765
18.11555040 11.68512840 5.12608710
18.97710600 10.00916520 7.05626520
19.32407460 14.27781720 5.05475925
20.83490430 15.39010840 6.93488610
11.69551590 9.52447740 5.91345600
10.24282650 9.19696360 8.45937930
13.77889590 11.13507380 5.15744130
17.83632930 7.41294540 6.89508015
18.15554340 7.70408620 9.80258700
18.28467420 5.16686120 4.99600230
5.99388360 9.99096320 5.66417700
6.58874490 11.56652680 5.13584490
7.56457830 10.86094000 2.22651420
7.72274520 7.46241760 5.05978710
8.83672140 7.54372960 3.67495965
7.08650520 7.60093980 3.39843915
3.19511520 9.26294460 2.56604580
3.51654060 8.78822520 4.25076420
4.64497980 8.31784180 2.96658285
5.09647080 11.71410780 1.52222220
3.02489280 11.65574020 4.39356345
11.17300710 11.21193620 3.97140420
10.65422940 11.97268340 6.24134670
14.08886940 8.54144200 6.03886650
13.34598510 8.99520640 3.79224870
10.17631350 7.44883680 6.58169445
12.31202160 7.76903220 7.75783215
9.29244060 9.52568340 8.28659985
10.70639970 9.82268760 9.11433975
14.65301070 11.32247720 4.65774630
13.79620080 11.61719680 6.05783475
19.42071120 12.82097340 8.48691330
20.62256310 12.47159240 7.22106270
18.53892450 12.47194960 4.72330305
16.77271650 11.52273380 8.70230355
16.17301920 10.75454560 7.19498280
16.20917760 12.53665360 7.34152410
17.95102770 16.52503260 6.93936510
18.04552830 15.62877380 8.46656475
17.00616030 15.03978420 7.15852935
19.52066040 15.03067960 4.47266790
20.83882290 16.06004840 7.64117160
19.55112540 8.33770660 5.18151930
20.38631880 8.01150960 7.46190255
15.99278220 5.78540220 6.05659215
17.00095770 7.28186280 4.36575015
15.96959130 8.27862120 8.61038385
16.60485600 5.91932320 8.66332365
18.34215780 8.68008720 10.01045235
18.96898560 7.12619600 10.00114020
19.01742090 5.37282640 4.31833350
18.55276650 4.38635420 5.58796575
--------------------------------------------------------------------------------------------------------
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 2385
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447820E+04 (-0.4420900E+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 = 14369.60882187
-Hartree energ DENC = -19887.56522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86328752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01662447
eigenvalues EBANDS = -1103.95385899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.81960455 eV
energy without entropy = 1447.80298008 energy(sigma->0) = 1447.81406306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217161E+04 (-0.1139963E+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 = 14369.60882187
-Hartree energ DENC = -19887.56522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86328752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04586019
eigenvalues EBANDS = -2321.14380235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.65889690 eV
energy without entropy = 230.61303672 energy(sigma->0) = 230.64361017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5951266E+03 (-0.5918084E+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 = 14369.60882187
-Hartree energ DENC = -19887.56522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86328752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03243206
eigenvalues EBANDS = -2916.25696633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.46769521 eV
energy without entropy = -364.50012727 energy(sigma->0) = -364.47850590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6888508E+02 (-0.6863179E+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 = 14369.60882187
-Hartree energ DENC = -19887.56522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86328752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03632051
eigenvalues EBANDS = -2985.14593571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35277613 eV
energy without entropy = -433.38909664 energy(sigma->0) = -433.36488297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1545972E+01 (-0.1543460E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2816723 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -19887.56522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86328752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03703583
eigenvalues EBANDS = -2986.69262332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89874843 eV
energy without entropy = -434.93578426 energy(sigma->0) = -434.91109370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592189E+02 (-0.1489000E+02)
number of electron 184.0000055 magnetization
augmentation part 6.3803759 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20316.10172112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17129790
PAW double counting = 10131.24144646 -9985.75020165
entropy T*S EENTRO = 0.03688662
eigenvalues EBANDS = -2532.42509413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97685845 eV
energy without entropy = -389.01374507 energy(sigma->0) = -388.98915399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471376E+01 (-0.1313038E+01)
number of electron 184.0000055 magnetization
augmentation part 6.0928855 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20458.21940678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35507121
PAW double counting = 15024.78504217 -14880.00486526
entropy T*S EENTRO = 0.01810199
eigenvalues EBANDS = -2394.28995321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50548241 eV
energy without entropy = -385.52358440 energy(sigma->0) = -385.51151641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480407E+01 (-0.1828277E+00)
number of electron 184.0000053 magnetization
augmentation part 6.1856666 magnetization
Broyden mixing:
rms(total) = 0.42937E+00 rms(broyden)= 0.42931E+00
rms(prec ) = 0.44899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2635 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20532.09550701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37817191
PAW double counting = 17262.24178456 -17117.67606354
entropy T*S EENTRO = 0.04678181
eigenvalues EBANDS = -2322.77077018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02507499 eV
energy without entropy = -384.07185680 energy(sigma->0) = -384.04066892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5250388E+00 (-0.1560355E+00)
number of electron 184.0000054 magnetization
augmentation part 6.1618777 magnetization
Broyden mixing:
rms(total) = 0.10996E+00 rms(broyden)= 0.10980E+00
rms(prec ) = 0.12983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.3307 1.0645 1.0645 0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20614.53277483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47131787
PAW double counting = 18920.11360934 -18775.84221641
entropy T*S EENTRO = 0.02295424
eigenvalues EBANDS = -2243.58345386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50003619 eV
energy without entropy = -383.52299043 energy(sigma->0) = -383.50768760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7169201E-01 (-0.1189647E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1498160 magnetization
Broyden mixing:
rms(total) = 0.89242E-01 rms(broyden)= 0.89210E-01
rms(prec ) = 0.10613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.2766 1.2279 0.9191 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20634.16766307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06102478
PAW double counting = 19032.57299888 -18888.28596041
entropy T*S EENTRO = 0.03834859
eigenvalues EBANDS = -2224.49762041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42834417 eV
energy without entropy = -383.46669276 energy(sigma->0) = -383.44112704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3709063E-01 (-0.1620196E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1491734 magnetization
Broyden mixing:
rms(total) = 0.80087E-01 rms(broyden)= 0.79930E-01
rms(prec ) = 0.94042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.2049 1.5144 1.0537 1.0537 0.7014 0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20648.35111731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27145495
PAW double counting = 19012.68563292 -18868.33424924
entropy T*S EENTRO = 0.04855963
eigenvalues EBANDS = -2210.56206197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39125355 eV
energy without entropy = -383.43981318 energy(sigma->0) = -383.40744009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1946356E-01 (-0.3187394E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1462154 magnetization
Broyden mixing:
rms(total) = 0.48731E-01 rms(broyden)= 0.48624E-01
rms(prec ) = 0.62918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.0981 2.0981 1.0808 1.0808 0.7558 0.7558 0.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20658.92226896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45341970
PAW double counting = 19004.42116237 -18860.03944958
entropy T*S EENTRO = 0.05051225
eigenvalues EBANDS = -2200.18569324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37178999 eV
energy without entropy = -383.42230224 energy(sigma->0) = -383.38862741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1499868E-01 (-0.1092537E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1455829 magnetization
Broyden mixing:
rms(total) = 0.29885E-01 rms(broyden)= 0.29870E-01
rms(prec ) = 0.43193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.5461 2.5461 1.0987 1.0987 0.8824 0.8445 0.8445 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20671.97791376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67604804
PAW double counting = 18998.27861291 -18853.86557639
entropy T*S EENTRO = 0.05161323
eigenvalues EBANDS = -2187.37010281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35679131 eV
energy without entropy = -383.40840454 energy(sigma->0) = -383.37399572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4881865E-02 (-0.2171007E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1413557 magnetization
Broyden mixing:
rms(total) = 0.47869E-01 rms(broyden)= 0.47777E-01
rms(prec ) = 0.56005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.5665 2.5665 1.0962 1.0962 0.8603 0.8603 0.8431 0.4232 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20690.87310216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97025211
PAW double counting = 18983.55491694 -18839.10671255
entropy T*S EENTRO = 0.04871912
eigenvalues EBANDS = -2168.79651037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35190945 eV
energy without entropy = -383.40062857 energy(sigma->0) = -383.36814915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1641289E-02 (-0.6427524E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1417443 magnetization
Broyden mixing:
rms(total) = 0.22852E-01 rms(broyden)= 0.22789E-01
rms(prec ) = 0.30779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.7064 2.7064 1.1319 1.1319 0.8157 0.8157 0.8583 0.6845 0.5174 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20692.52515150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98541288
PAW double counting = 18979.92440270 -18835.47285729
entropy T*S EENTRO = 0.05029061
eigenvalues EBANDS = -2167.16289303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35026816 eV
energy without entropy = -383.40055877 energy(sigma->0) = -383.36703170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5579339E-02 (-0.6301540E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1411421 magnetization
Broyden mixing:
rms(total) = 0.22068E-01 rms(broyden)= 0.21996E-01
rms(prec ) = 0.27871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
3.2913 2.4968 1.1779 1.1779 1.1602 0.9398 0.9398 0.6115 0.6115 0.4727
0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20701.58139083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08787083
PAW double counting = 18968.10421175 -18823.64230140
entropy T*S EENTRO = 0.05071150
eigenvalues EBANDS = -2158.22547682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35584750 eV
energy without entropy = -383.40655900 energy(sigma->0) = -383.37275133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7100043E-02 (-0.1893187E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1400226 magnetization
Broyden mixing:
rms(total) = 0.30322E-01 rms(broyden)= 0.30221E-01
rms(prec ) = 0.35456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
3.4373 2.5212 1.3005 1.3005 0.9005 0.9005 1.0844 0.9458 0.6647 0.4963
0.3120 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20708.93451866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15682798
PAW double counting = 18957.36415407 -18812.89439277
entropy T*S EENTRO = 0.05022910
eigenvalues EBANDS = -2150.95577472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36294754 eV
energy without entropy = -383.41317664 energy(sigma->0) = -383.37969057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5994563E-02 (-0.1054222E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1407911 magnetization
Broyden mixing:
rms(total) = 0.79711E-02 rms(broyden)= 0.78730E-02
rms(prec ) = 0.11719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
4.3619 2.4569 2.0109 0.8611 0.8611 1.1506 1.1506 1.0053 1.0053 0.7379
0.4897 0.3223 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20713.51529285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18360968
PAW double counting = 18949.52244636 -18805.05090193
entropy T*S EENTRO = 0.05040340
eigenvalues EBANDS = -2146.40973424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36894210 eV
energy without entropy = -383.41934550 energy(sigma->0) = -383.38574324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1105365E-01 (-0.2338795E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1403353 magnetization
Broyden mixing:
rms(total) = 0.78949E-02 rms(broyden)= 0.78699E-02
rms(prec ) = 0.95879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
5.0737 2.4851 2.3367 1.5225 1.1530 1.1530 0.8890 0.8890 0.8446 0.8446
0.6811 0.4909 0.3238 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20721.00742163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23039686
PAW double counting = 18943.85027417 -18799.37614394
entropy T*S EENTRO = 0.05095322
eigenvalues EBANDS = -2138.97858190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37999575 eV
energy without entropy = -383.43094897 energy(sigma->0) = -383.39698016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8270307E-02 (-0.1287318E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1401224 magnetization
Broyden mixing:
rms(total) = 0.66959E-02 rms(broyden)= 0.66932E-02
rms(prec ) = 0.77944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
5.4660 2.5465 2.5465 1.4085 1.4085 0.8688 0.8688 1.1382 1.0101 1.0101
0.6881 0.6881 0.4909 0.3232 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20723.94058703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23428203
PAW double counting = 18943.99337865 -18799.51952324
entropy T*S EENTRO = 0.05096011
eigenvalues EBANDS = -2136.05730404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38826606 eV
energy without entropy = -383.43922617 energy(sigma->0) = -383.40525276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5450137E-02 (-0.3469170E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1399898 magnetization
Broyden mixing:
rms(total) = 0.47870E-02 rms(broyden)= 0.47796E-02
rms(prec ) = 0.55584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
6.2876 2.8743 2.4707 1.4073 1.4073 1.2272 0.8965 0.8965 1.0498 1.0498
0.7994 0.7994 0.6679 0.4927 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20725.00014496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22882008
PAW double counting = 18947.28147464 -18802.80744043
entropy T*S EENTRO = 0.05066479
eigenvalues EBANDS = -2134.99761778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39371620 eV
energy without entropy = -383.44438098 energy(sigma->0) = -383.41060446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3124656E-02 (-0.1410843E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1399455 magnetization
Broyden mixing:
rms(total) = 0.25906E-02 rms(broyden)= 0.25840E-02
rms(prec ) = 0.30979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
6.8041 3.0972 2.3930 1.4810 1.4810 1.2237 1.1196 1.1196 0.9611 0.9611
0.8816 0.8816 0.7064 0.7064 0.4921 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20725.88665173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22724187
PAW double counting = 18948.69730846 -18804.22253950
entropy T*S EENTRO = 0.05052891
eigenvalues EBANDS = -2134.11325632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39684085 eV
energy without entropy = -383.44736976 energy(sigma->0) = -383.41368382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2922049E-02 (-0.1149553E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1399352 magnetization
Broyden mixing:
rms(total) = 0.17421E-02 rms(broyden)= 0.17416E-02
rms(prec ) = 0.21329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
7.2498 3.4658 2.2760 2.2760 1.5183 1.5183 1.1583 1.1583 0.8880 0.8880
0.9634 0.9634 0.8220 0.8220 0.6740 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.26315608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22215443
PAW double counting = 18950.12194755 -18805.64666467
entropy T*S EENTRO = 0.05058657
eigenvalues EBANDS = -2133.73515818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39976290 eV
energy without entropy = -383.45034948 energy(sigma->0) = -383.41662509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2693251E-02 (-0.1509251E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1398577 magnetization
Broyden mixing:
rms(total) = 0.10131E-02 rms(broyden)= 0.10055E-02
rms(prec ) = 0.12177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
7.7039 4.1303 2.4832 2.4832 1.3917 1.3917 1.2529 1.1709 1.1709 0.8842
0.8842 0.9574 0.9574 0.8085 0.8085 0.6702 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.52894129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21739135
PAW double counting = 18951.84280549 -18807.36717507
entropy T*S EENTRO = 0.05063476
eigenvalues EBANDS = -2133.46769887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40245615 eV
energy without entropy = -383.45309092 energy(sigma->0) = -383.41933441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9652360E-03 (-0.4096975E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1397900 magnetization
Broyden mixing:
rms(total) = 0.10095E-02 rms(broyden)= 0.10084E-02
rms(prec ) = 0.11452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
7.9180 4.3910 2.4794 2.4794 1.6984 1.4958 1.4958 1.1530 1.1530 0.8871
0.8871 1.0060 1.0060 0.8641 0.8641 0.7612 0.6811 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.62822479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21579536
PAW double counting = 18952.32821117 -18807.85269225
entropy T*S EENTRO = 0.05057701
eigenvalues EBANDS = -2133.36761535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40342139 eV
energy without entropy = -383.45399840 energy(sigma->0) = -383.42028039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5024857E-03 (-0.1815534E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1398084 magnetization
Broyden mixing:
rms(total) = 0.55970E-03 rms(broyden)= 0.55568E-03
rms(prec ) = 0.64629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.3211 5.0775 2.6703 2.6703 1.9037 1.3988 1.3988 1.2286 1.2286 0.8878
0.8878 0.9596 0.9596 0.9980 0.9980 0.8199 0.8199 0.6733 0.4923 0.3233
0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.66809086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21504212
PAW double counting = 18951.49872606 -18807.02338346
entropy T*S EENTRO = 0.05057292
eigenvalues EBANDS = -2133.32731812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40392387 eV
energy without entropy = -383.45449679 energy(sigma->0) = -383.42078151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2446079E-03 (-0.9583254E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1398119 magnetization
Broyden mixing:
rms(total) = 0.24474E-03 rms(broyden)= 0.24425E-03
rms(prec ) = 0.29999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
8.4262 5.2700 2.8395 2.5662 1.6682 1.6682 1.3743 1.3743 1.3165 0.8881
0.8881 1.0241 1.0241 0.9378 0.9378 0.9031 0.9031 0.8376 0.6742 0.4923
0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.69616744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21494123
PAW double counting = 18951.32133529 -18806.84595883
entropy T*S EENTRO = 0.05058916
eigenvalues EBANDS = -2133.29943535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40416848 eV
energy without entropy = -383.45475764 energy(sigma->0) = -383.42103154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1011585E-03 (-0.2866820E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1398058 magnetization
Broyden mixing:
rms(total) = 0.13953E-03 rms(broyden)= 0.13930E-03
rms(prec ) = 0.18551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.5393 5.8528 3.2158 2.5540 2.2463 1.9157 1.4398 1.4398 1.1721 1.1721
0.8881 0.8881 1.0108 1.0108 0.9607 0.9607 0.8722 0.8722 0.8205 0.6745
0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.70720230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21505354
PAW double counting = 18951.29175201 -18806.81641150
entropy T*S EENTRO = 0.05059508
eigenvalues EBANDS = -2133.28858394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40426964 eV
energy without entropy = -383.45486472 energy(sigma->0) = -383.42113467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8625735E-04 (-0.2979768E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1397973 magnetization
Broyden mixing:
rms(total) = 0.15234E-03 rms(broyden)= 0.15205E-03
rms(prec ) = 0.17568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
8.6166 5.9811 3.3721 2.4337 2.4337 1.9367 1.3686 1.3686 1.2022 1.2022
1.0866 1.0866 0.8873 0.8873 1.0112 1.0112 0.9317 0.9317 0.8228 0.8228
0.6735 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.71898569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21503882
PAW double counting = 18951.16631564 -18806.69101751
entropy T*S EENTRO = 0.05060479
eigenvalues EBANDS = -2133.27683942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40435590 eV
energy without entropy = -383.45496068 energy(sigma->0) = -383.42122416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2465640E-04 (-0.1030002E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1397973 magnetization
Broyden mixing:
rms(total) = 0.74580E-04 rms(broyden)= 0.74436E-04
rms(prec ) = 0.90232E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
8.6679 6.4627 4.0413 2.6072 2.5794 1.9821 1.4432 1.4432 1.3701 1.3701
1.3058 0.8879 0.8879 1.0165 1.0165 0.9400 0.9400 0.9498 0.9498 0.8317
0.8317 0.6739 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.72446601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21498292
PAW double counting = 18951.18114915 -18806.70583201
entropy T*S EENTRO = 0.05059621
eigenvalues EBANDS = -2133.27133828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40438055 eV
energy without entropy = -383.45497676 energy(sigma->0) = -383.42124596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2275137E-04 (-0.1139420E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1398059 magnetization
Broyden mixing:
rms(total) = 0.11453E-03 rms(broyden)= 0.11423E-03
rms(prec ) = 0.13059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
8.7765 6.6236 4.1946 2.6431 2.5245 1.8451 1.4303 1.4303 1.2565 1.2565
1.3868 0.8876 0.8876 1.2047 0.9951 0.9951 1.0321 1.0321 0.9273 0.9273
0.8234 0.8234 0.6739 0.4923 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.73048635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21492625
PAW double counting = 18951.15157428 -18806.67623617
entropy T*S EENTRO = 0.05058892
eigenvalues EBANDS = -2133.26529770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40440331 eV
energy without entropy = -383.45499223 energy(sigma->0) = -383.42126628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3427289E-05 (-0.3103957E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1398059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14369.60882187
-Hartree energ DENC = -20726.73281640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21497390
PAW double counting = 18951.15529887 -18806.67996666
entropy T*S EENTRO = 0.05059430
eigenvalues EBANDS = -2133.26301822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40440673 eV
energy without entropy = -383.45500103 energy(sigma->0) = -383.42127150
--------------------------------------------------------------------------------------------------------
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 -57.5341 2 -57.3997 3 -57.9475 4 -57.6847 5 -57.5334
6 -58.0489 7 -93.0347 8 -93.4792 9 -93.0112 10 -92.7628
11 -92.8004 12 -93.1583 13 -93.6012 14 -93.1618 15 -92.8669
16 -92.8255 17 -79.3466 18 -79.7014 19 -80.3967 20 -80.1991
21 -79.5935 22 -79.8290 23 -80.4845 24 -80.2782 25 -72.0004
26 -72.2571 27 -72.1877 28 -71.9772 29 -72.1939 30 -72.3783
31 -41.6832 32 -41.5812 33 -43.4107 34 -41.1910 35 -41.1508
36 -41.2470 37 -41.7589 38 -41.7951 39 -41.7191 40 -44.7525
41 -44.6727 42 -39.7124 43 -39.7511 44 -39.7517 45 -39.7374
46 -39.7043 47 -39.7937 48 -42.9052 49 -42.9537 50 -42.7840
51 -42.8827 52 -41.8243 53 -41.7020 54 -43.6393 55 -41.3729
56 -41.3291 57 -41.4326 58 -41.8195 59 -41.8592 60 -41.7912
61 -44.7920 62 -44.6701 63 -39.9239 64 -39.8428 65 -39.8495
66 -39.8522 67 -39.7674 68 -39.8600 69 -42.9611 70 -42.9420
71 -43.0568 72 -43.1128
E-fermi : -5.2257 XC(G=0): -1.0327 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0354 2.00000
2 -24.9714 2.00000
3 -24.4800 2.00000
4 -24.4243 2.00000
5 -24.2059 2.00000
6 -24.0497 2.00000
7 -23.6974 2.00000
8 -23.5305 2.00000
9 -20.5660 2.00000
10 -20.5429 2.00000
11 -20.3607 2.00000
12 -20.3317 2.00000
13 -19.5593 2.00000
14 -19.5499 2.00000
15 -17.3094 2.00000
16 -17.2174 2.00000
17 -16.8352 2.00000
18 -16.6848 2.00000
19 -16.4060 2.00000
20 -16.2564 2.00000
21 -13.7156 2.00000
22 -13.5686 2.00000
23 -13.3848 2.00000
24 -13.2097 2.00000
25 -12.8212 2.00000
26 -12.7810 2.00000
27 -12.5264 2.00000
28 -12.4583 2.00000
29 -12.3125 2.00000
30 -12.1023 2.00000
31 -11.7723 2.00000
32 -11.5923 2.00000
33 -11.4824 2.00000
34 -11.3670 2.00000
35 -11.2982 2.00000
36 -11.2156 2.00000
37 -10.5647 2.00000
38 -10.5385 2.00000
39 -10.2856 2.00000
40 -10.1682 2.00000
41 -10.0199 2.00000
42 -9.9159 2.00000
43 -9.8443 2.00000
44 -9.7667 2.00000
45 -9.6869 2.00000
46 -9.6332 2.00000
47 -9.5402 2.00000
48 -9.5084 2.00000
49 -9.3970 2.00000
50 -9.3441 2.00000
51 -9.2919 2.00000
52 -9.1964 2.00000
53 -9.1102 2.00000
54 -9.0699 2.00000
55 -9.0574 2.00000
56 -8.9240 2.00000
57 -8.7955 2.00000
58 -8.6899 2.00000
59 -8.6371 2.00000
60 -8.6274 2.00000
61 -8.5202 2.00000
62 -8.4524 2.00000
63 -8.2390 2.00000
64 -8.2056 2.00000
65 -8.0992 2.00000
66 -8.0404 2.00000
67 -7.9180 2.00000
68 -7.8917 2.00000
69 -7.8583 2.00000
70 -7.7718 2.00000
71 -7.5592 2.00000
72 -7.5202 2.00000
73 -7.4700 2.00000
74 -7.3379 2.00000
75 -7.2303 2.00000
76 -7.1319 2.00000
77 -7.1100 2.00000
78 -6.9903 2.00000
79 -6.9100 2.00000
80 -6.8241 2.00000
81 -6.8027 2.00000
82 -6.7058 2.00000
83 -6.6759 2.00000
84 -6.5426 2.00000
85 -6.1234 2.00000
86 -6.0516 2.00000
87 -5.9188 2.00001
88 -5.8604 2.00007
89 -5.4585 2.06969
90 -5.4250 2.04951
91 -5.3862 1.98142
92 -5.3600 1.89930
93 -0.8424 -0.00000
94 -0.7421 -0.00000
95 -0.3959 -0.00000
96 -0.3359 -0.00000
97 -0.2130 -0.00000
98 -0.1245 -0.00000
99 -0.0493 -0.00000
100 -0.0159 -0.00000
101 0.1562 0.00000
102 0.2369 0.00000
103 0.2552 0.00000
104 0.3281 0.00000
105 0.3852 0.00000
106 0.3918 0.00000
107 0.5128 0.00000
108 0.5210 0.00000
109 0.5398 0.00000
110 0.6096 0.00000
111 0.6135 0.00000
112 0.6670 0.00000
113 0.6822 0.00000
114 0.7024 0.00000
115 0.7523 0.00000
116 0.7829 0.00000
117 0.7959 0.00000
118 0.8209 0.00000
119 0.8442 0.00000
120 0.8631 0.00000
121 0.8986 0.00000
122 0.9180 0.00000
123 0.9470 0.00000
124 1.0415 0.00000
125 1.0662 0.00000
126 1.0732 0.00000
127 1.0943 0.00000
128 1.1127 0.00000
129 1.1532 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.291 -3.095 0.102 0.201 -0.036 0.015 0.031 -0.006
-3.095 1.342 -0.077 -0.159 0.034 -0.008 -0.018 0.004
0.102 -0.077 1.592 -0.000 -0.006 0.137 -0.003 0.006
0.201 -0.159 -0.000 1.590 0.004 -0.003 0.132 -0.002
-0.036 0.034 -0.006 0.004 1.608 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4912.73788 4003.19173 5453.66660 619.57971 -460.32789 1291.43702
Hartree 6901.50208 6124.51062 7700.72779 537.80571 -394.00606 1261.05780
E(xc) -723.81827 -724.13508 -723.97931 0.19535 -0.27316 -0.18314
Local -13802.95789-12116.70387-15125.24619 -1153.53941 834.42019 -2557.92604
n-local -65.43745 -61.76900 -63.87581 -0.44828 0.17620 -1.41347
augment 10.88965 10.15212 9.97461 -0.25615 1.42234 0.01270
Kinetic 2745.20991 2741.16315 2724.09389 -2.93147 17.70019 7.62992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1113381 -10.8275680 -11.8756749 0.4054654 -0.8881891 0.6147990
in kB -1.6219977 -1.9275204 -2.1141041 0.0721808 -0.1581152 0.1094463
external PRESSURE = -1.8878741 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
-----------------------------------------------------------------------------------------------
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0.858E+02 -.188E+02 -.259E+02 -.924E+02 0.209E+02 0.247E+02 0.668E+01 -.221E+01 0.116E+01 -.116E-03 0.455E-04 0.745E-05
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0.111E+02 -.952E+01 -.832E+02 -.109E+02 0.905E+01 0.884E+02 -.121E+00 0.418E+00 -.533E+01 0.904E-05 0.192E-05 0.183E-04
0.415E+02 0.296E+02 -.470E-02 -.445E+02 -.338E+02 -.184E+01 0.276E+01 0.419E+01 0.199E+01 0.201E-04 -.154E-04 -.933E-06
0.446E+02 -.619E+02 -.751E+01 -.473E+02 0.664E+02 0.624E+01 0.260E+01 -.451E+01 0.127E+01 0.851E-05 0.315E-05 0.761E-05
0.115E+02 -.818E+02 0.140E+02 -.116E+02 0.867E+02 -.161E+02 0.185E+00 -.493E+01 0.209E+01 0.370E-05 -.155E-04 0.902E-05
0.408E+01 -.358E+02 -.732E+02 -.381E+01 0.364E+02 0.785E+02 -.260E+00 -.590E+00 -.531E+01 0.567E-05 -.139E-04 0.502E-04
0.623E+02 -.148E+02 -.262E+00 -.670E+02 0.125E+02 -.804E+00 0.479E+01 0.227E+01 0.104E+01 -.597E-05 -.245E-04 0.831E-05
-.316E+02 -.884E+02 0.879E+02 0.333E+02 0.946E+02 -.930E+02 -.167E+01 -.626E+01 0.512E+01 0.114E-04 -.815E-05 -.418E-04
-.363E+02 -.875E+02 -.737E+02 0.366E+02 0.930E+02 0.795E+02 -.277E+00 -.568E+01 -.587E+01 -.958E-05 -.513E-04 -.793E-05
-.463E+02 0.149E+02 0.516E+02 0.470E+02 -.151E+02 -.546E+02 -.691E+00 0.156E+00 0.298E+01 0.362E-05 -.421E-04 0.111E-04
-.711E+02 0.267E+02 -.192E+02 0.735E+02 -.276E+02 0.209E+02 -.242E+01 0.866E+00 -.172E+01 -.138E-04 -.301E-04 -.351E-04
0.367E+02 0.440E+02 0.863E-03 -.393E+02 -.453E+02 0.962E+00 0.261E+01 0.133E+01 -.969E+00 0.661E-04 -.888E-05 -.195E-04
0.630E+01 0.117E+01 0.524E+02 -.683E+01 0.602E+00 -.548E+02 0.547E+00 -.177E+01 0.249E+01 0.468E-04 -.501E-04 0.288E-04
0.368E+02 -.205E+01 -.281E+02 -.392E+02 0.406E+01 0.283E+02 0.236E+01 -.198E+01 -.252E+00 0.335E-04 -.195E-04 -.245E-04
0.174E+02 0.577E+02 -.248E+02 -.184E+02 -.607E+02 0.252E+02 0.107E+01 0.289E+01 -.378E+00 0.330E-04 -.150E-05 -.564E-04
-.278E+02 -.580E+02 -.544E+02 0.291E+02 0.650E+02 0.560E+02 -.125E+01 -.695E+01 -.156E+01 0.116E-04 0.297E-05 -.258E-04
-.761E+02 0.571E+02 -.450E+02 0.818E+02 -.612E+02 0.465E+02 -.568E+01 0.412E+01 -.149E+01 0.173E-04 -.123E-04 -.485E-04
-.696E+02 0.125E+02 0.655E+02 0.746E+02 -.111E+02 -.703E+02 -.508E+01 -.142E+01 0.484E+01 -.104E-03 0.184E-05 0.124E-03
-.337E+02 0.848E+02 -.312E+02 0.356E+02 -.904E+02 0.355E+02 -.184E+01 0.561E+01 -.416E+01 -.416E-04 0.158E-03 -.728E-04
-----------------------------------------------------------------------------------------------
0.336E+02 -.544E+02 -.337E+02 -.156E-12 -.171E-12 0.739E-12 -.337E+02 0.543E+02 0.337E+02 0.173E-02 -.193E-02 -.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34075 10.55134 4.77996 0.031187 -0.012021 0.023580
7.88827 7.93075 4.07822 0.005169 -0.024274 -0.003789
3.98845 9.12820 3.31601 -0.022723 -0.005982 -0.009917
19.58086 12.79776 7.39528 -0.019076 0.028814 0.017968
16.73615 11.60809 7.60362 -0.105257 -0.030923 0.034457
17.97657 15.51253 7.37343 0.038694 -0.006783 0.002690
7.95008 9.79550 4.16037 -0.097232 -0.042266 -0.077642
4.93694 10.71877 3.57868 -0.021352 0.092688 -0.034185
10.67836 10.80579 5.30743 -0.068917 0.075565 -0.006963
13.28780 9.47730 5.21196 -0.123035 0.041813 -0.097760
11.11805 8.44785 7.16844 -0.052758 -0.111908 0.153427
18.37942 11.51319 6.74911 0.023486 -0.049764 0.030194
19.42920 14.52085 6.70849 0.026751 0.059032 -0.024039
19.21933 8.43915 6.63701 0.015651 -0.066160 -0.009100
17.24942 6.42728 5.56268 -0.091642 0.035905 0.027188
17.09865 7.31348 8.49503 0.148737 0.090932 0.064551
8.30771 10.39284 2.65970 0.043770 0.042792 0.050221
9.13219 10.24643 5.22061 -0.096801 -0.044238 0.018630
5.65753 11.25248 2.16158 0.041721 -0.066040 0.131769
3.87327 11.92962 4.01899 0.115867 -0.032775 -0.082843
18.11555 11.68513 5.12609 0.094911 0.035765 -0.146073
18.97711 10.00917 7.05627 0.036016 -0.018247 0.002090
19.32407 14.27782 5.05476 -0.005665 0.040216 -0.050432
20.83490 15.39011 6.93489 -0.026846 0.189709 0.160361
11.69552 9.52448 5.91346 0.035403 -0.040448 -0.040791
10.24283 9.19696 8.45938 -0.102550 0.056364 -0.099363
13.77890 11.13507 5.15744 0.411879 -0.001072 0.049690
17.83633 7.41295 6.89508 0.038213 0.042850 0.007439
18.15554 7.70409 9.80259 -0.116713 -0.142384 -0.140976
18.28467 5.16686 4.99600 0.093362 0.046717 -0.116802
5.99388 9.99096 5.66418 -0.009887 -0.020369 0.021701
6.58874 11.56653 5.13584 -0.005100 0.026982 -0.007122
7.56458 10.86094 2.22651 -0.024279 -0.016125 -0.014673
7.72275 7.46242 5.05979 0.007339 0.021089 0.007498
8.83672 7.54373 3.67496 0.002433 -0.002729 0.013187
7.08651 7.60094 3.39844 0.011053 0.001936 0.017953
3.19512 9.26294 2.56605 -0.031677 -0.017098 -0.023369
3.51654 8.78823 4.25076 -0.015106 -0.012483 0.015723
4.64498 8.31784 2.96658 0.020251 0.009909 -0.006669
5.09647 11.71411 1.52222 -0.071862 0.059557 -0.080123
3.02489 11.65574 4.39356 -0.115371 -0.013384 0.045039
11.17301 11.21194 3.97140 -0.036623 0.026042 -0.103884
10.65423 11.97268 6.24135 0.018978 -0.035377 -0.012017
14.08887 8.54144 6.03887 0.160227 -0.157318 0.135295
13.34599 8.99521 3.79225 -0.067884 0.027264 0.078127
10.17631 7.44884 6.58169 0.013174 0.017226 0.016624
12.31202 7.76903 7.75783 -0.046384 0.055688 -0.053194
9.29244 9.52568 8.28660 0.067299 -0.064282 -0.005927
10.70640 9.82269 9.11434 0.073374 -0.016825 -0.002835
14.65301 11.32248 4.65775 -0.115102 0.138060 0.007344
13.79620 11.61720 6.05783 0.077173 0.024865 -0.041639
19.42071 12.82097 8.48691 0.129124 0.062472 0.036794
20.62256 12.47159 7.22106 -0.085226 -0.006646 0.008647
18.53892 12.47195 4.72330 -0.033907 -0.015073 0.058490
16.77272 11.52273 8.70230 0.032895 -0.053017 -0.136464
16.17302 10.75455 7.19498 -0.245209 0.050832 0.147462
16.20918 12.53665 7.34152 -0.071349 -0.005470 0.010128
17.95103 16.52503 6.93937 0.026242 -0.031828 -0.027780
18.04553 15.62877 8.46656 0.008440 -0.016080 0.021934
17.00616 15.03978 7.15853 0.049152 -0.046234 -0.025512
19.52066 15.03068 4.47267 -0.012097 -0.047547 0.058219
20.83882 16.06005 7.64117 0.009012 -0.129666 -0.153564
19.55113 8.33771 5.18152 0.018371 -0.013119 0.015483
20.38632 8.01151 7.46190 -0.010042 -0.058000 -0.026749
15.99278 5.78540 6.05659 0.055728 0.046123 -0.005836
17.00096 7.28186 4.36575 0.017520 0.001099 0.037852
15.96959 8.27862 8.61038 -0.042781 0.030051 -0.024158
16.60486 5.91932 8.66332 0.008772 -0.056688 0.006765
18.34216 8.68009 10.01045 0.045653 0.054232 0.039435
18.96899 7.12620 10.00114 0.009335 0.045008 0.007451
19.01742 5.37283 4.31833 -0.067862 -0.000237 0.050950
18.55277 4.38635 5.58797 -0.004048 -0.046719 0.059837
-----------------------------------------------------------------------------------
total drift: -0.006591 -0.010415 0.009871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4044067331 eV
energy without entropy= -383.4550010330 energy(sigma->0) = -383.42127150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.495 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.194
4 0.672 1.495 0.013 2.180
5 0.672 1.509 0.017 2.199
6 0.671 1.501 0.017 2.189
7 0.667 0.961 0.335 1.963
8 0.673 0.959 0.317 1.949
9 0.679 0.966 0.270 1.915
10 0.682 0.990 0.238 1.910
11 0.679 0.979 0.234 1.892
12 0.668 0.969 0.340 1.977
13 0.672 0.956 0.316 1.944
14 0.673 0.963 0.274 1.910
15 0.678 0.978 0.235 1.891
16 0.680 0.978 0.234 1.892
17 1.243 2.950 0.010 4.204
18 1.236 2.974 0.005 4.215
19 1.242 2.954 0.010 4.205
20 1.245 2.943 0.011 4.199
21 1.243 2.950 0.010 4.204
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.246 2.940 0.010 4.196
25 0.974 2.200 0.006 3.180
26 0.965 2.229 0.014 3.207
27 0.973 2.218 0.015 3.206
28 0.974 2.190 0.006 3.170
29 0.962 2.238 0.014 3.214
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.154
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
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 0.160
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.77 3.04 91.92
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): 699.224
User time (sec): 624.197
System time (sec): 75.027
Elapsed time (sec): 701.128
Maximum memory used (kb): 1304656.
Average memory used (kb): N/A
Minor page faults: 388403
Major page faults: 0
Voluntary context switches: 13780