iterations/neb0_image02_iter53_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 09:11:16
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 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 58 1.10 60 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 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 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 1.73
15 0.581 0.319 0.380- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.576 0.365 0.575- 68 1.49 67 1.49 28 1.75 29 1.75
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.65
22 0.636 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 0.766 0.473- 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 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.73 16 1.75 15 1.76
29 0.612 0.384 0.663- 70 0.99 69 1.00 16 1.75
30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 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 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 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 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 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 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 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 0.657 0.750 0.309- 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 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 0.99
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.384- 30 1.03
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)
0.205192380 0.528922560 0.309601320
0.256968030 0.398435010 0.261530150
0.126761350 0.457482030 0.211273550
0.655263490 0.637343430 0.502610090
0.558792790 0.579318630 0.505492400
0.605067550 0.774513140 0.502774850
0.259130630 0.491634770 0.268277770
0.158357520 0.537146090 0.228936040
0.350682680 0.541112520 0.344413620
0.439636730 0.476114120 0.344348720
0.365135440 0.423959040 0.468703960
0.615672240 0.573479910 0.455520200
0.652604210 0.724012990 0.457771410
0.646099690 0.420755810 0.451460670
0.581189040 0.319340940 0.380442550
0.575752660 0.364575050 0.574795980
0.271542980 0.523823580 0.169762160
0.299138250 0.511938700 0.338619820
0.182598860 0.562729300 0.134326250
0.123139110 0.598202860 0.256749690
0.612531420 0.581854100 0.346047150
0.635772050 0.498754920 0.479328060
0.648336600 0.713026010 0.347370860
0.700155050 0.765805340 0.472859160
0.385423400 0.478340180 0.386073260
0.335649160 0.461258380 0.554111720
0.461637100 0.555709780 0.350156490
0.600865650 0.368559870 0.469409670
0.611993350 0.384361300 0.662710340
0.615416110 0.256535340 0.342474300
0.193578130 0.500452310 0.368159710
0.213128990 0.579789750 0.333514600
0.246325180 0.544818720 0.139197940
0.251726160 0.375113150 0.327108600
0.288692260 0.379292410 0.234787170
0.230230110 0.381648440 0.216590210
0.100369130 0.463919680 0.161037350
0.111080460 0.439810560 0.273348820
0.149122510 0.417590570 0.187686740
0.164049200 0.586269670 0.091570020
0.094694890 0.585636010 0.282440200
0.367091060 0.561286270 0.254866020
0.349392390 0.599841280 0.405498390
0.463614170 0.423645630 0.396758050
0.441649130 0.458524150 0.247705480
0.333786620 0.374763750 0.428137440
0.404650580 0.389539630 0.507816260
0.304074460 0.477619200 0.542482340
0.351385900 0.492280070 0.597862940
0.484843870 0.570676300 0.304715910
0.466994750 0.578389340 0.409820880
0.651227070 0.638766070 0.575740380
0.689391170 0.619079440 0.489875150
0.625328000 0.623650880 0.323578960
0.558562210 0.570038630 0.577707960
0.537108470 0.541865120 0.473717200
0.544041160 0.629018990 0.493534310
0.604342670 0.824876240 0.473178810
0.607137180 0.780161390 0.575726320
0.572946830 0.750395430 0.487729680
0.656539950 0.750265300 0.309276100
0.700583170 0.800402170 0.518000450
0.657481160 0.415729870 0.354740150
0.685300640 0.400484290 0.506440080
0.539290080 0.287982550 0.413853360
0.572992730 0.362507470 0.301313010
0.538529460 0.413708290 0.582691450
0.559143280 0.295181750 0.587690860
0.617303080 0.432339150 0.677609230
0.637965510 0.355180330 0.676221600
0.640354640 0.267484810 0.298453480
0.625123950 0.218232160 0.383672370
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)
0.20519238 0.52892256 0.30960132
0.25696803 0.39843501 0.26153015
0.12676135 0.45748203 0.21127355
0.65526349 0.63734343 0.50261009
0.55879279 0.57931863 0.50549240
0.60506755 0.77451314 0.50277485
0.25913063 0.49163477 0.26827777
0.15835752 0.53714609 0.22893604
0.35068268 0.54111252 0.34441362
0.43963673 0.47611412 0.34434872
0.36513544 0.42395904 0.46870396
0.61567224 0.57347991 0.45552020
0.65260421 0.72401299 0.45777141
0.64609969 0.42075581 0.45146067
0.58118904 0.31934094 0.38044255
0.57575266 0.36457505 0.57479598
0.27154298 0.52382358 0.16976216
0.29913825 0.51193870 0.33861982
0.18259886 0.56272930 0.13432625
0.12313911 0.59820286 0.25674969
0.61253142 0.58185410 0.34604715
0.63577205 0.49875492 0.47932806
0.64833660 0.71302601 0.34737086
0.70015505 0.76580534 0.47285916
0.38542340 0.47834018 0.38607326
0.33564916 0.46125838 0.55411172
0.46163710 0.55570978 0.35015649
0.60086565 0.36855987 0.46940967
0.61199335 0.38436130 0.66271034
0.61541611 0.25653534 0.34247430
0.19357813 0.50045231 0.36815971
0.21312899 0.57978975 0.33351460
0.24632518 0.54481872 0.13919794
0.25172616 0.37511315 0.32710860
0.28869226 0.37929241 0.23478717
0.23023011 0.38164844 0.21659021
0.10036913 0.46391968 0.16103735
0.11108046 0.43981056 0.27334882
0.14912251 0.41759057 0.18768674
0.16404920 0.58626967 0.09157002
0.09469489 0.58563601 0.28244020
0.36709106 0.56128627 0.25486602
0.34939239 0.59984128 0.40549839
0.46361417 0.42364563 0.39675805
0.44164913 0.45852415 0.24770548
0.33378662 0.37476375 0.42813744
0.40465058 0.38953963 0.50781626
0.30407446 0.47761920 0.54248234
0.35138590 0.49228007 0.59786294
0.48484387 0.57067630 0.30471591
0.46699475 0.57838934 0.40982088
0.65122707 0.63876607 0.57574038
0.68939117 0.61907944 0.48987515
0.62532800 0.62365088 0.32357896
0.55856221 0.57003863 0.57770796
0.53710847 0.54186512 0.47371720
0.54404116 0.62901899 0.49353431
0.60434267 0.82487624 0.47317881
0.60713718 0.78016139 0.57572632
0.57294683 0.75039543 0.48772968
0.65653995 0.75026530 0.30927610
0.70058317 0.80040217 0.51800045
0.65748116 0.41572987 0.35474015
0.68530064 0.40048429 0.50644008
0.53929008 0.28798255 0.41385336
0.57299273 0.36250747 0.30131301
0.53852946 0.41370829 0.58269145
0.55914328 0.29518175 0.58769086
0.61730308 0.43233915 0.67760923
0.63796551 0.35518033 0.67622160
0.64035464 0.26748481 0.29845348
0.62512395 0.21823216 0.38367237
position of ions in cartesian coordinates (Angst):
6.15577140 10.57845120 4.64401980
7.70904090 7.96870020 3.92295225
3.80284050 9.14964060 3.16910325
19.65790470 12.74686860 7.53915135
16.76378370 11.58637260 7.58238600
18.15202650 15.49026280 7.54162275
7.77391890 9.83269540 4.02416655
4.75072560 10.74292180 3.43404060
10.52048040 10.82225040 5.16620430
13.18910190 9.52228240 5.16523080
10.95406320 8.47918080 7.03055940
18.47016720 11.46959820 6.83280300
19.57812630 14.48025980 6.86657115
19.38299070 8.41511620 6.77191005
17.43567120 6.38681880 5.70663825
17.27257980 7.29150100 8.62193970
8.14628940 10.47647160 2.54643240
8.97414750 10.23877400 5.07929730
5.47796580 11.25458600 2.01489375
3.69417330 11.96405720 3.85124535
18.37594260 11.63708200 5.19070725
19.07316150 9.97509840 7.18992090
19.45009800 14.26052020 5.21056290
21.00465150 15.31610680 7.09288740
11.56270200 9.56680360 5.79109890
10.06947480 9.22516760 8.31167580
13.84911300 11.11419560 5.25234735
18.02596950 7.37119740 7.04114505
18.35980050 7.68722600 9.94065510
18.46248330 5.13070680 5.13711450
5.80734390 10.00904620 5.52239565
6.39386970 11.59579500 5.00271900
7.38975540 10.89637440 2.08796910
7.55178480 7.50226300 4.90662900
8.66076780 7.58584820 3.52180755
6.90690330 7.63296880 3.24885315
3.01107390 9.27839360 2.41556025
3.33241380 8.79621120 4.10023230
4.47367530 8.35181140 2.81530110
4.92147600 11.72539340 1.37355030
2.84084670 11.71272020 4.23660300
11.01273180 11.22572540 3.82299030
10.48177170 11.99682560 6.08247585
13.90842510 8.47291260 5.95137075
13.24947390 9.17048300 3.71558220
10.01359860 7.49527500 6.42206160
12.13951740 7.79079260 7.61724390
9.12223380 9.55238400 8.13723510
10.54157700 9.84560140 8.96794410
14.54531610 11.41352600 4.57073865
14.00984250 11.56778680 6.14731320
19.53681210 12.77532140 8.63610570
20.68173510 12.38158880 7.34812725
18.75984000 12.47301760 4.85368440
16.75686630 11.40077260 8.66561940
16.11325410 10.83730240 7.10575800
16.32123480 12.58037980 7.40301465
18.13028010 16.49752480 7.09768215
18.21411540 15.60322780 8.63589480
17.18840490 15.00790860 7.31594520
19.69619850 15.00530600 4.63914150
21.01749510 16.00804340 7.77000675
19.72443480 8.31459740 5.32110225
20.55901920 8.00968580 7.59660120
16.17870240 5.75965100 6.20780040
17.18978190 7.25014940 4.51969515
16.15588380 8.27416580 8.74037175
16.77429840 5.90363500 8.81536290
18.51909240 8.64678300 10.16413845
19.13896530 7.10360660 10.14332400
19.21063920 5.34969620 4.47680220
18.75371850 4.36464320 5.75508555
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 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) : 0.1448527E+04 (-0.4419518E+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 = 13985.68507322
-Hartree energ DENC = -19503.42224380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78644505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00950959
eigenvalues EBANDS = -1103.38136392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.52737232 eV
energy without entropy = 1448.51786273 energy(sigma->0) = 1448.52420246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224064E+04 (-0.1147094E+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 = 13985.68507322
-Hartree energ DENC = -19503.42224380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78644505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05658047
eigenvalues EBANDS = -2327.49195819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46384894 eV
energy without entropy = 224.40726847 energy(sigma->0) = 224.44498878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874764E+03 (-0.5843576E+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 = 13985.68507322
-Hartree energ DENC = -19503.42224380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78644505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03402657
eigenvalues EBANDS = -2914.94583067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.01257745 eV
energy without entropy = -363.04660402 energy(sigma->0) = -363.02391964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7050809E+02 (-0.7027562E+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 = 13985.68507322
-Hartree energ DENC = -19503.42224380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78644505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03963508
eigenvalues EBANDS = -2985.45953207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52067033 eV
energy without entropy = -433.56030541 energy(sigma->0) = -433.53388203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581604E+01 (-0.1578987E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2923592 magnetization
Broyden mixing:
rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -19503.42224380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78644505
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03972921
eigenvalues EBANDS = -2987.04123044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10227457 eV
energy without entropy = -435.14200378 energy(sigma->0) = -435.11551764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604834E+02 (-0.1482440E+02)
number of electron 184.0000010 magnetization
augmentation part 6.3962796 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -19932.39693702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12553646
PAW double counting = 10120.40401249 -9974.91740348
entropy T*S EENTRO = 0.05416545
eigenvalues EBANDS = -2532.25008447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05393176 eV
energy without entropy = -389.10809721 energy(sigma->0) = -389.07198691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476434E+01 (-0.1332316E+01)
number of electron 184.0000012 magnetization
augmentation part 6.1049777 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20075.25682640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34108276
PAW double counting = 15010.44407334 -14865.68172577
entropy T*S EENTRO = 0.03746285
eigenvalues EBANDS = -2393.38834349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57749789 eV
energy without entropy = -385.61496075 energy(sigma->0) = -385.58998551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1455890E+01 (-0.2067502E+00)
number of electron 184.0000013 magnetization
augmentation part 6.1970679 magnetization
Broyden mixing:
rms(total) = 0.43958E+00 rms(broyden)= 0.43948E+00
rms(prec ) = 0.46004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.2126 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20148.47137929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34719778
PAW double counting = 17228.23716830 -17083.68766952
entropy T*S EENTRO = 0.04463657
eigenvalues EBANDS = -2322.51834065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12160799 eV
energy without entropy = -384.16624456 energy(sigma->0) = -384.13648684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.5352423E+00 (-0.2128139E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1797867 magnetization
Broyden mixing:
rms(total) = 0.15334E+00 rms(broyden)= 0.15309E+00
rms(prec ) = 0.17236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
2.3158 1.0611 1.0611 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20228.01737578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32023695
PAW double counting = 18825.41969281 -18681.15641981
entropy T*S EENTRO = 0.04115133
eigenvalues EBANDS = -2246.12043004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58636573 eV
energy without entropy = -383.62751706 energy(sigma->0) = -383.60008284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8079797E-01 (-0.4580295E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1621502 magnetization
Broyden mixing:
rms(total) = 0.10786E+00 rms(broyden)= 0.10767E+00
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.2988 1.1376 0.9207 0.7259 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20247.74382617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99824938
PAW double counting = 18996.57823673 -18852.31460918
entropy T*S EENTRO = 0.03546854
eigenvalues EBANDS = -2226.98586587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50556776 eV
energy without entropy = -383.54103630 energy(sigma->0) = -383.51739061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3363457E-01 (-0.5857705E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1607668 magnetization
Broyden mixing:
rms(total) = 0.68634E-01 rms(broyden)= 0.68599E-01
rms(prec ) = 0.85180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.2369 1.4138 1.0492 1.0492 0.8378 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20256.20246272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14346695
PAW double counting = 18992.35804911 -18848.06089104
entropy T*S EENTRO = 0.04366234
eigenvalues EBANDS = -2218.68053666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47193320 eV
energy without entropy = -383.51559553 energy(sigma->0) = -383.48648731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3231825E-01 (-0.5384015E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1612713 magnetization
Broyden mixing:
rms(total) = 0.56151E-01 rms(broyden)= 0.56087E-01
rms(prec ) = 0.70493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.0147 2.0147 1.1125 1.1125 0.7057 0.6040 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20273.21359946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43493469
PAW double counting = 18976.14200829 -18831.78427318
entropy T*S EENTRO = 0.05017582
eigenvalues EBANDS = -2201.99563992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43961495 eV
energy without entropy = -383.48979077 energy(sigma->0) = -383.45634022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.7428805E-02 (-0.4028915E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1588756 magnetization
Broyden mixing:
rms(total) = 0.79593E-01 rms(broyden)= 0.79385E-01
rms(prec ) = 0.90252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.1582 2.1582 1.0690 1.0690 0.8595 0.8595 0.5089 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20285.48011718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63266518
PAW double counting = 18959.57833103 -18815.18745913
entropy T*S EENTRO = 0.05047283
eigenvalues EBANDS = -2189.95285769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43218614 eV
energy without entropy = -383.48265897 energy(sigma->0) = -383.44901042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9030561E-02 (-0.3656734E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1559287 magnetization
Broyden mixing:
rms(total) = 0.53958E-01 rms(broyden)= 0.53753E-01
rms(prec ) = 0.65010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.2093 2.2093 1.0868 1.0868 0.8124 0.8124 0.6081 0.3438 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20293.16272652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77141261
PAW double counting = 18960.81165197 -18816.40997918
entropy T*S EENTRO = 0.05246856
eigenvalues EBANDS = -2182.41276184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42315558 eV
energy without entropy = -383.47562414 energy(sigma->0) = -383.44064510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470066E-02 (-0.2554861E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1546976 magnetization
Broyden mixing:
rms(total) = 0.53076E-01 rms(broyden)= 0.52882E-01
rms(prec ) = 0.62158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.5518 2.5518 1.0502 1.0502 1.0643 1.0643 0.5976 0.5976 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20298.24000745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84955559
PAW double counting = 18956.23245324 -18811.82230575
entropy T*S EENTRO = 0.04871851
eigenvalues EBANDS = -2177.41687847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42168551 eV
energy without entropy = -383.47040402 energy(sigma->0) = -383.43792502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1781835E-02 (-0.1819309E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1544036 magnetization
Broyden mixing:
rms(total) = 0.14645E-01 rms(broyden)= 0.14400E-01
rms(prec ) = 0.23251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
3.2594 2.5030 1.0792 1.0792 1.1275 1.1275 1.0208 0.5992 0.5992 0.3182
0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20311.56926616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02877270
PAW double counting = 18936.18270105 -18791.74709685
entropy T*S EENTRO = 0.04912114
eigenvalues EBANDS = -2164.29091436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41990368 eV
energy without entropy = -383.46902481 energy(sigma->0) = -383.43627739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7741642E-02 (-0.6281491E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1528514 magnetization
Broyden mixing:
rms(total) = 0.17513E-01 rms(broyden)= 0.17488E-01
rms(prec ) = 0.22261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.6092 2.4729 1.3280 1.3280 1.0911 1.0911 1.0494 0.9239 0.6026 0.6026
0.3187 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20323.35535052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16459928
PAW double counting = 18920.84877828 -18776.40156350
entropy T*S EENTRO = 0.04834567
eigenvalues EBANDS = -2152.65923335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42764532 eV
energy without entropy = -383.47599099 energy(sigma->0) = -383.44376054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1350741E-01 (-0.3810816E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1528729 magnetization
Broyden mixing:
rms(total) = 0.22802E-01 rms(broyden)= 0.22746E-01
rms(prec ) = 0.25550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
4.0477 2.4899 1.3344 1.3344 1.2070 1.2070 1.0859 0.8788 0.8788 0.5548
0.5548 0.3184 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20331.63503927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21402792
PAW double counting = 18907.79567330 -18763.34577039
entropy T*S EENTRO = 0.04915098
eigenvalues EBANDS = -2144.44597410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44115273 eV
energy without entropy = -383.49030372 energy(sigma->0) = -383.45753639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6139830E-02 (-0.1866870E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1526097 magnetization
Broyden mixing:
rms(total) = 0.23310E-01 rms(broyden)= 0.23251E-01
rms(prec ) = 0.26457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
5.0286 2.4401 2.2769 1.1744 1.1744 1.0599 1.0599 0.9065 0.8113 0.8113
0.5457 0.5457 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20335.45398200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22886401
PAW double counting = 18902.11743885 -18757.66381237
entropy T*S EENTRO = 0.04838001
eigenvalues EBANDS = -2140.65095988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44729256 eV
energy without entropy = -383.49567257 energy(sigma->0) = -383.46341923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5778860E-02 (-0.1101484E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1525833 magnetization
Broyden mixing:
rms(total) = 0.77535E-02 rms(broyden)= 0.76142E-02
rms(prec ) = 0.88585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
5.4438 2.5032 2.4007 1.3000 1.3000 1.0695 1.0367 1.0367 0.8697 0.8697
0.6367 0.5334 0.5334 0.3189 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20339.02905555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24943685
PAW double counting = 18902.79786345 -18758.34416455
entropy T*S EENTRO = 0.04928047
eigenvalues EBANDS = -2137.10321091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45307142 eV
energy without entropy = -383.50235189 energy(sigma->0) = -383.46949825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5545297E-02 (-0.5051972E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1519885 magnetization
Broyden mixing:
rms(total) = 0.78761E-02 rms(broyden)= 0.78493E-02
rms(prec ) = 0.88535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
6.0356 2.7553 2.5581 1.4568 1.4568 1.2086 0.9787 0.9787 0.8727 0.8727
0.8945 0.7422 0.5331 0.5331 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20340.37574612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25032605
PAW double counting = 18906.73108363 -18762.27750589
entropy T*S EENTRO = 0.04915933
eigenvalues EBANDS = -2135.76271253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45861672 eV
energy without entropy = -383.50777604 energy(sigma->0) = -383.47500316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5923467E-02 (-0.4300942E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1523001 magnetization
Broyden mixing:
rms(total) = 0.30110E-02 rms(broyden)= 0.29876E-02
rms(prec ) = 0.35677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
6.5704 3.2201 2.4369 1.4677 1.4677 1.3188 1.0316 1.0316 0.8936 0.8936
0.9539 0.9539 0.6067 0.5419 0.5419 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20341.25891973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23965526
PAW double counting = 18912.30413589 -18767.84970050
entropy T*S EENTRO = 0.04888513
eigenvalues EBANDS = -2134.87537505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46454019 eV
energy without entropy = -383.51342531 energy(sigma->0) = -383.48083523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3064873E-02 (-0.1635793E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1523043 magnetization
Broyden mixing:
rms(total) = 0.24495E-02 rms(broyden)= 0.24490E-02
rms(prec ) = 0.28346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
6.9793 3.2818 2.3112 1.8444 1.3806 1.3806 1.1043 1.1043 0.9224 0.9224
0.8790 0.8790 0.7042 0.7042 0.5346 0.5346 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20341.73809143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23461028
PAW double counting = 18914.26747339 -18769.81251689
entropy T*S EENTRO = 0.04894722
eigenvalues EBANDS = -2134.39480644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46760506 eV
energy without entropy = -383.51655228 energy(sigma->0) = -383.48392080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1191376E-02 (-0.3755302E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1522495 magnetization
Broyden mixing:
rms(total) = 0.15959E-02 rms(broyden)= 0.15932E-02
rms(prec ) = 0.19052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
7.2831 3.4488 2.1090 2.1090 1.6213 1.6213 1.1172 1.1172 1.0113 1.0113
0.9053 0.9053 0.8497 0.8497 0.6668 0.5358 0.5358 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20341.92843249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23277090
PAW double counting = 18913.79980721 -18769.34448434
entropy T*S EENTRO = 0.04894012
eigenvalues EBANDS = -2134.20417665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46879644 eV
energy without entropy = -383.51773655 energy(sigma->0) = -383.48510981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1708061E-02 (-0.7528051E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1520689 magnetization
Broyden mixing:
rms(total) = 0.17126E-02 rms(broyden)= 0.17100E-02
rms(prec ) = 0.19379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
7.6158 4.1387 2.3268 2.3268 1.5784 1.3267 1.3267 1.1680 1.1680 0.9276
0.9276 0.8906 0.8906 0.9687 0.7685 0.3188 0.3188 0.6649 0.5365 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.09191163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23086160
PAW double counting = 18913.99282843 -18769.53773896
entropy T*S EENTRO = 0.04893907
eigenvalues EBANDS = -2134.04026183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47050450 eV
energy without entropy = -383.51944356 energy(sigma->0) = -383.48681752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8966416E-03 (-0.3089326E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1520395 magnetization
Broyden mixing:
rms(total) = 0.53669E-03 rms(broyden)= 0.52980E-03
rms(prec ) = 0.65164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
7.9945 4.4530 2.4943 2.4943 1.5317 1.5317 1.3394 1.3394 0.9115 0.9115
0.9848 0.9848 1.0403 0.9242 0.9242 0.3188 0.3188 0.7506 0.6634 0.5365
0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.19549639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22933003
PAW double counting = 18914.40489038 -18769.94997132
entropy T*S EENTRO = 0.04888583
eigenvalues EBANDS = -2133.93581849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47140114 eV
energy without entropy = -383.52028697 energy(sigma->0) = -383.48769641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3630494E-03 (-0.1532944E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1520817 magnetization
Broyden mixing:
rms(total) = 0.76578E-03 rms(broyden)= 0.76255E-03
rms(prec ) = 0.86149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
8.1488 4.9643 2.5857 2.5857 1.8132 1.8132 1.3060 1.3060 0.9311 0.9311
0.9541 0.9541 1.1017 1.1017 1.0564 0.8162 0.8162 0.3188 0.3188 0.6605
0.5364 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.23113873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22824759
PAW double counting = 18913.94361183 -18769.48850014
entropy T*S EENTRO = 0.04887020
eigenvalues EBANDS = -2133.89963375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47176419 eV
energy without entropy = -383.52063439 energy(sigma->0) = -383.48805425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2782884E-03 (-0.8773056E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1520715 magnetization
Broyden mixing:
rms(total) = 0.56840E-03 rms(broyden)= 0.56699E-03
rms(prec ) = 0.64249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
8.5110 5.2386 3.0617 2.6133 1.7210 1.7210 1.3976 1.3976 1.1889 1.1889
0.9274 0.9274 0.9738 0.9738 0.9438 0.9438 0.9559 0.3188 0.3188 0.7163
0.6779 0.5364 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.25013397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22801830
PAW double counting = 18913.53057784 -18769.07548850
entropy T*S EENTRO = 0.04887952
eigenvalues EBANDS = -2133.88067448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47204248 eV
energy without entropy = -383.52092199 energy(sigma->0) = -383.48833565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1186624E-03 (-0.4948300E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1520847 magnetization
Broyden mixing:
rms(total) = 0.40690E-03 rms(broyden)= 0.40673E-03
rms(prec ) = 0.45379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
8.5543 5.7108 3.1076 2.5344 1.6427 1.6427 1.4822 1.4822 1.4596 1.2185
1.2185 0.9370 0.9370 0.9400 0.9400 0.9692 0.9692 0.9173 0.3188 0.3188
0.7750 0.6664 0.5364 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.27228480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22815824
PAW double counting = 18913.09248495 -18768.63739081
entropy T*S EENTRO = 0.04888942
eigenvalues EBANDS = -2133.85879695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47216114 eV
energy without entropy = -383.52105056 energy(sigma->0) = -383.48845761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5095414E-04 (-0.2190594E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1520934 magnetization
Broyden mixing:
rms(total) = 0.14556E-03 rms(broyden)= 0.14340E-03
rms(prec ) = 0.16645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.6329 6.0795 3.4510 2.5618 2.2128 1.9988 1.5367 1.3092 1.3092 1.2446
1.2446 0.9293 0.9293 0.9379 0.9379 0.9927 0.9927 0.9989 0.3188 0.3188
0.8017 0.8017 0.6667 0.5364 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.27719835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22814245
PAW double counting = 18913.30525818 -18768.85023745
entropy T*S EENTRO = 0.04889915
eigenvalues EBANDS = -2133.85385489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47221209 eV
energy without entropy = -383.52111124 energy(sigma->0) = -383.48851181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3681190E-04 (-0.1708713E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1520867 magnetization
Broyden mixing:
rms(total) = 0.17342E-03 rms(broyden)= 0.17281E-03
rms(prec ) = 0.19400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
8.6785 6.0853 3.5421 2.4149 2.4149 1.6680 1.6680 1.3413 1.3413 1.1600
1.1600 1.1065 1.1065 0.9356 0.9356 0.9562 0.9562 0.9861 0.8679 0.8679
0.3188 0.3188 0.7341 0.6688 0.5364 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.28969480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22830206
PAW double counting = 18913.37182378 -18768.91684627
entropy T*S EENTRO = 0.04890225
eigenvalues EBANDS = -2133.84151475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47224890 eV
energy without entropy = -383.52115115 energy(sigma->0) = -383.48854965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7695849E-05 (-0.5920174E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1520867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.68507322
-Hartree energ DENC = -20342.29366438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22835940
PAW double counting = 18913.34874138 -18768.89376521
entropy T*S EENTRO = 0.04889859
eigenvalues EBANDS = -2133.83760519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47225660 eV
energy without entropy = -383.52115519 energy(sigma->0) = -383.48855613
--------------------------------------------------------------------------------------------------------
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 -57.5698 2 -57.4032 3 -57.9575 4 -57.6518 5 -57.5770
6 -58.0302 7 -93.0518 8 -93.5071 9 -93.0714 10 -92.7964
11 -92.7808 12 -93.1778 13 -93.5820 14 -93.1256 15 -92.8266
16 -92.8743 17 -79.3587 18 -79.7235 19 -80.4144 20 -80.2378
21 -79.5188 22 -79.7884 23 -80.5021 24 -80.2928 25 -71.9924
26 -72.2266 27 -72.2669 28 -71.9518 29 -72.1821 30 -72.3306
31 -41.6930 32 -41.5979 33 -43.4219 34 -41.2024 35 -41.1517
36 -41.2645 37 -41.7601 38 -41.7887 39 -41.7219 40 -44.7331
41 -44.6773 42 -39.7849 43 -39.7626 44 -39.7086 45 -39.7792
46 -39.7132 47 -39.8056 48 -42.9227 49 -42.9224 50 -42.9120
51 -42.9926 52 -41.7677 53 -41.6897 54 -43.5654 55 -41.3968
56 -41.3262 57 -41.4518 58 -41.8212 59 -41.8507 60 -41.7956
61 -44.8226 62 -44.7458 63 -39.9191 64 -39.8177 65 -39.8511
66 -39.8393 67 -39.8032 68 -39.9019 69 -43.1229 70 -43.1741
71 -42.9980 72 -42.9711
E-fermi : -5.2001 XC(G=0): -1.0381 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0649 2.00000
2 -24.9903 2.00000
3 -24.5129 2.00000
4 -24.4400 2.00000
5 -24.1534 2.00000
6 -24.0621 2.00000
7 -23.6421 2.00000
8 -23.5295 2.00000
9 -20.5311 2.00000
10 -20.5245 2.00000
11 -20.3719 2.00000
12 -20.3274 2.00000
13 -19.5876 2.00000
14 -19.5552 2.00000
15 -17.2974 2.00000
16 -17.2153 2.00000
17 -16.8095 2.00000
18 -16.6878 2.00000
19 -16.4059 2.00000
20 -16.2607 2.00000
21 -13.7093 2.00000
22 -13.5859 2.00000
23 -13.3681 2.00000
24 -13.2401 2.00000
25 -12.8162 2.00000
26 -12.7818 2.00000
27 -12.5648 2.00000
28 -12.4970 2.00000
29 -12.2879 2.00000
30 -12.1498 2.00000
31 -11.7162 2.00000
32 -11.6355 2.00000
33 -11.5461 2.00000
34 -11.3817 2.00000
35 -11.3498 2.00000
36 -11.2995 2.00000
37 -10.5528 2.00000
38 -10.5257 2.00000
39 -10.2418 2.00000
40 -10.1691 2.00000
41 -10.0108 2.00000
42 -9.9149 2.00000
43 -9.8552 2.00000
44 -9.7767 2.00000
45 -9.6659 2.00000
46 -9.6341 2.00000
47 -9.5434 2.00000
48 -9.5011 2.00000
49 -9.4622 2.00000
50 -9.3759 2.00000
51 -9.2808 2.00000
52 -9.1659 2.00000
53 -9.1425 2.00000
54 -9.0889 2.00000
55 -9.0724 2.00000
56 -8.9446 2.00000
57 -8.7972 2.00000
58 -8.7157 2.00000
59 -8.6387 2.00000
60 -8.6232 2.00000
61 -8.4817 2.00000
62 -8.4525 2.00000
63 -8.2420 2.00000
64 -8.1956 2.00000
65 -8.1117 2.00000
66 -8.0706 2.00000
67 -7.9354 2.00000
68 -7.9196 2.00000
69 -7.8596 2.00000
70 -7.7836 2.00000
71 -7.5725 2.00000
72 -7.4712 2.00000
73 -7.4435 2.00000
74 -7.3439 2.00000
75 -7.2213 2.00000
76 -7.1098 2.00000
77 -7.0785 2.00000
78 -7.0204 2.00000
79 -6.8759 2.00000
80 -6.8578 2.00000
81 -6.7767 2.00000
82 -6.7293 2.00000
83 -6.6999 2.00000
84 -6.5632 2.00000
85 -6.1035 2.00000
86 -6.0491 2.00000
87 -5.9507 2.00000
88 -5.9003 2.00001
89 -5.4078 2.05739
90 -5.3806 2.02360
91 -5.3711 2.00572
92 -5.3383 1.91328
93 -0.8334 -0.00000
94 -0.7589 -0.00000
95 -0.3749 -0.00000
96 -0.3419 -0.00000
97 -0.2038 -0.00000
98 -0.1096 -0.00000
99 -0.0538 -0.00000
100 -0.0347 -0.00000
101 0.1487 0.00000
102 0.2407 0.00000
103 0.2853 0.00000
104 0.3347 0.00000
105 0.3743 0.00000
106 0.4030 0.00000
107 0.5085 0.00000
108 0.5200 0.00000
109 0.5454 0.00000
110 0.6045 0.00000
111 0.6323 0.00000
112 0.6550 0.00000
113 0.6685 0.00000
114 0.7012 0.00000
115 0.7468 0.00000
116 0.7606 0.00000
117 0.8026 0.00000
118 0.8133 0.00000
119 0.8320 0.00000
120 0.8417 0.00000
121 0.9027 0.00000
122 0.9188 0.00000
123 0.9229 0.00000
124 1.0396 0.00000
125 1.0479 0.00000
126 1.0761 0.00000
127 1.0924 0.00000
128 1.1136 0.00000
129 1.1482 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.010
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.100 0.204 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.161 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5033.74625 3711.30854 5240.61753 606.01458 -446.83745 1359.53483
Hartree 7028.11951 5837.02487 7477.14621 509.67981 -375.95242 1320.23801
E(xc) -723.89095 -724.11900 -723.93246 0.28295 -0.28764 -0.08732
Local -14053.73476-11536.18509-14685.19254 -1108.47737 801.38799 -2682.59441
n-local -65.83981 -63.23673 -64.84850 -0.22985 -0.40342 -2.06180
augment 11.00301 10.21676 10.07607 -0.33175 1.46786 0.01449
Kinetic 2746.87014 2742.14068 2721.77529 -7.15506 20.62249 4.66442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9638491 -10.0872235 -11.5956512 -0.2166917 -0.0025936 -0.2917757
in kB -1.9517812 -1.7957245 -2.0642544 -0.0385754 -0.0004617 -0.0519418
external PRESSURE = -1.9372534 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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0.157E+02 -.419E+01 -.808E+02 -.157E+02 0.324E+01 0.861E+02 0.887E-01 0.933E+00 -.532E+01 -.136E-03 0.764E-04 0.133E-05
0.442E+02 0.257E+02 0.616E+01 -.474E+02 -.294E+02 -.848E+01 0.320E+01 0.369E+01 0.233E+01 -.257E-03 0.668E-04 -.127E-03
0.418E+02 -.638E+02 -.930E+01 -.440E+02 0.685E+02 0.846E+01 0.217E+01 -.476E+01 0.851E+00 -.154E-03 -.105E-04 -.520E-04
0.113E+02 -.816E+02 0.141E+02 -.114E+02 0.866E+02 -.162E+02 0.162E+00 -.492E+01 0.215E+01 -.422E-04 -.815E-04 0.300E-04
0.442E+01 -.352E+02 -.734E+02 -.418E+01 0.357E+02 0.787E+02 -.230E+00 -.569E+00 -.532E+01 -.467E-04 -.342E-04 0.413E-04
0.624E+02 -.143E+02 -.536E+00 -.671E+02 0.120E+02 -.552E+00 0.474E+01 0.231E+01 0.109E+01 -.506E-04 -.437E-04 0.122E-04
-.357E+02 -.883E+02 0.869E+02 0.378E+02 0.945E+02 -.920E+02 -.210E+01 -.624E+01 0.506E+01 -.292E-04 -.426E-04 -.612E-04
-.371E+02 -.896E+02 -.718E+02 0.374E+02 0.956E+02 0.776E+02 -.359E+00 -.600E+01 -.577E+01 -.334E-04 -.206E-04 0.402E-04
-.458E+02 0.149E+02 0.512E+02 0.465E+02 -.150E+02 -.542E+02 -.718E+00 0.154E+00 0.299E+01 0.652E-04 0.116E-03 -.104E-03
-.706E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.831E+00 -.171E+01 0.134E-03 0.499E-04 -.525E-04
0.380E+02 0.427E+02 -.567E+00 -.406E+02 -.440E+02 0.156E+01 0.263E+01 0.131E+01 -.991E+00 -.254E-03 0.207E-04 -.159E-04
0.756E+01 0.575E+00 0.517E+02 -.810E+01 0.125E+01 -.542E+02 0.544E+00 -.181E+01 0.249E+01 -.173E-03 0.163E-03 -.126E-03
0.384E+02 -.293E+01 -.273E+02 -.407E+02 0.493E+01 0.275E+02 0.232E+01 -.201E+01 -.253E+00 -.283E-03 0.126E-03 -.521E-04
0.186E+02 0.566E+02 -.251E+02 -.197E+02 -.595E+02 0.255E+02 0.107E+01 0.289E+01 -.435E+00 -.174E-03 -.930E-04 -.199E-04
-.255E+02 -.597E+02 -.553E+02 0.268E+02 0.678E+02 0.573E+02 -.113E+01 -.735E+01 -.178E+01 0.443E-04 0.474E-03 0.125E-03
-.756E+02 0.590E+02 -.456E+02 0.824E+02 -.641E+02 0.475E+02 -.599E+01 0.460E+01 -.165E+01 0.340E-03 -.219E-03 0.102E-03
-.699E+02 0.117E+02 0.641E+02 0.749E+02 -.102E+02 -.687E+02 -.513E+01 -.148E+01 0.467E+01 0.269E-03 0.104E-03 -.249E-03
-.345E+02 0.826E+02 -.323E+02 0.362E+02 -.876E+02 0.362E+02 -.191E+01 0.526E+01 -.414E+01 0.918E-04 -.261E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.597E+02 -.348E+02 -.227E-12 0.369E-12 0.568E-13 -.396E+02 0.597E+02 0.348E+02 -.131E-02 0.443E-02 -.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15577 10.57845 4.64402 0.036227 -0.012219 -0.003144
7.70904 7.96870 3.92295 0.035315 -0.009437 -0.001177
3.80284 9.14964 3.16910 0.009209 -0.004126 0.006281
19.65790 12.74687 7.53915 -0.015455 0.064063 0.031597
16.76378 11.58637 7.58239 -0.048377 0.051628 -0.049590
18.15203 15.49026 7.54162 -0.015008 -0.017398 -0.007199
7.77392 9.83270 4.02417 -0.116684 -0.048125 -0.123950
4.75073 10.74292 3.43404 0.017099 -0.009567 0.016009
10.52048 10.82225 5.16620 -0.122827 -0.045811 0.000389
13.18910 9.52228 5.16523 0.004209 -0.010041 -0.000089
10.95406 8.47918 7.03056 -0.015719 -0.036646 0.022819
18.47017 11.46960 6.83280 0.054873 -0.090340 0.063348
19.57813 14.48026 6.86657 0.025016 0.019763 0.027617
19.38299 8.41512 6.77191 0.061872 0.064810 0.062640
17.43567 6.38682 5.70664 -0.100193 0.167156 0.119517
17.27258 7.29150 8.62194 0.511968 0.246748 0.616221
8.14629 10.47647 2.54643 0.044958 -0.009118 0.025997
8.97415 10.23877 5.07930 0.179493 0.078402 0.093620
5.47797 11.25459 2.01489 -0.016284 0.041318 -0.030995
3.69417 11.96406 3.85125 -0.027448 0.005019 0.002916
18.37594 11.63708 5.19071 -0.014715 -0.021961 -0.026766
19.07316 9.97510 7.18992 -0.038799 0.041747 -0.022044
19.45010 14.26052 5.21056 -0.008280 0.008522 -0.020355
21.00465 15.31611 7.09289 -0.022284 -0.052946 -0.036923
11.56270 9.56680 5.79110 -0.002372 -0.025690 0.007105
10.06947 9.22517 8.31168 0.061172 0.038458 0.020684
13.84911 11.11420 5.25235 0.080915 0.056214 -0.092347
18.02597 7.37120 7.04115 -0.077261 -0.101925 -0.118877
18.35980 7.68723 9.94066 -1.518294 -0.418024 -0.991725
18.46248 5.13071 5.13711 0.378847 -0.380638 0.045300
5.80734 10.00905 5.52240 -0.002884 0.001469 0.022214
6.39387 11.59580 5.00272 -0.012512 0.004512 -0.000313
7.38976 10.89637 2.08797 -0.032552 -0.006340 -0.001999
7.55178 7.50226 4.90663 -0.008805 0.009283 0.014965
8.66077 7.58585 3.52181 -0.019321 0.006177 0.001866
6.90690 7.63297 3.24885 -0.011721 -0.008558 -0.010543
3.01107 9.27839 2.41556 -0.011805 -0.004212 -0.006031
3.33241 8.79621 4.10023 -0.001398 0.000318 -0.004074
4.47368 8.35181 2.81530 -0.007500 0.005645 0.004092
4.92148 11.72539 1.37355 0.015794 -0.015641 0.018368
2.84085 11.71272 4.23660 0.014451 0.004315 -0.008073
11.01273 11.22573 3.82299 0.018199 0.014840 -0.047594
10.48177 11.99683 6.08248 -0.011385 0.015708 0.020811
13.90843 8.47291 5.95137 0.009643 -0.015491 0.010533
13.24947 9.17048 3.71558 -0.013570 -0.004559 -0.016069
10.01360 7.49527 6.42206 -0.000411 -0.005929 -0.004239
12.13952 7.79079 7.61724 -0.019633 0.026554 -0.005098
9.12223 9.55238 8.13724 -0.029496 -0.003645 -0.009743
10.54158 9.84560 8.96794 -0.016470 -0.034310 -0.031111
14.54532 11.41353 4.57074 -0.043742 -0.037294 0.022651
14.00984 11.56779 6.14731 -0.003309 0.015923 0.059264
19.53681 12.77532 8.63611 0.014715 0.008047 -0.007256
20.68174 12.38159 7.34813 0.020725 -0.024007 -0.007151
18.75984 12.47302 4.85368 0.002070 0.028189 -0.003108
16.75687 11.40077 8.66562 0.034064 -0.010695 0.027529
16.11325 10.83730 7.10576 -0.020415 -0.006736 0.015812
16.32123 12.58038 7.40301 0.016148 -0.040499 0.008997
18.13028 16.49752 7.09768 -0.001764 0.003179 0.002802
18.21412 15.60323 8.63589 0.009270 -0.001360 -0.016864
17.18840 15.00791 7.31595 0.013710 0.007930 0.003299
19.69620 15.00531 4.63914 -0.001010 -0.005143 0.005590
21.01750 16.00804 7.77001 0.001795 0.037675 0.035075
19.72443 8.31460 5.32110 0.012119 -0.006765 -0.023537
20.55902 8.00969 7.59660 -0.011205 -0.004744 -0.024549
16.17870 5.75965 6.20780 -0.000398 0.001139 0.001142
17.18978 7.25015 4.51970 -0.002954 0.023151 -0.019212
16.15588 8.27417 8.74037 -0.012984 -0.006486 -0.018672
16.77430 5.90363 8.81536 -0.019358 -0.063327 -0.003912
18.51909 8.64678 10.16414 0.225384 0.752437 0.228990
19.13897 7.10361 10.14332 0.840702 -0.496340 0.240314
19.21064 5.34970 4.47680 -0.139366 -0.015904 0.092308
18.75372 4.36464 5.75509 -0.133993 0.261654 -0.204347
-----------------------------------------------------------------------------------
total drift: -0.033120 -0.029489 0.034201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4722566004 eV
energy without entropy= -383.5211551886 energy(sigma->0) = -383.48855613
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.318 1.949
9 0.677 0.961 0.265 1.903
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.335 1.962
13 0.672 0.958 0.317 1.948
14 0.674 0.966 0.275 1.915
15 0.679 0.983 0.237 1.899
16 0.679 0.971 0.229 1.878
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.232 0.014 3.210
27 0.964 2.236 0.014 3.213
28 0.974 2.197 0.006 3.178
29 0.961 2.252 0.015 3.227
30 0.964 2.229 0.014 3.207
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 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 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.152 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 0.166 0.004 0.000 0.171
70 0.167 0.004 0.000 0.172
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 688.717
User time (sec): 617.836
System time (sec): 70.881
Elapsed time (sec): 690.786
Maximum memory used (kb): 1304492.
Average memory used (kb): N/A
Minor page faults: 389587
Major page faults: 0
Voluntary context switches: 12760