./iterations/neb0_image08_iter20_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:29:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.367 0.469 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.460 0.506 0.393- 37 1.08 39 1.11 38 1.11 8 1.89
4 0.621 0.612 0.351- 52 1.10 53 1.10 13 1.86 12 1.86
5 0.588 0.517 0.504- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.632 0.717 0.506- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.433 0.590 0.407- 20 1.66 19 1.68 1 1.85 3 1.89
9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.411 0.515- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.550 0.389- 22 1.64 21 1.65 4 1.86 5 1.87
13 0.614 0.700 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.570 0.425 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.638 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.361 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.553 0.515- 9 1.64 7 1.65
19 0.446 0.626 0.505- 40 0.97 8 1.68
20 0.445 0.643 0.326- 41 0.97 8 1.66
21 0.533 0.594 0.384- 54 1.00 12 1.65
22 0.577 0.485 0.322- 12 1.64 14 1.65
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.479 0.590- 9 1.74 10 1.75 11 1.76
26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72
27 0.150 0.510 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76
29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 72 1.02 71 1.02 15 1.73
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.359 0.431 0.507- 2 1.10
35 0.352 0.455 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.495 0.514 0.390- 3 1.08
38 0.452 0.483 0.327- 3 1.11
39 0.454 0.471 0.449- 3 1.11
40 0.477 0.640 0.513- 19 0.97
41 0.476 0.644 0.308- 20 0.97
42 0.241 0.601 0.636- 9 1.50
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.398 0.712- 10 1.49
45 0.232 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.367 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.559 0.733- 27 1.02
51 0.122 0.496 0.684- 27 1.02
52 0.655 0.594 0.370- 4 1.10
53 0.619 0.612 0.278- 4 1.10
54 0.534 0.644 0.379- 21 1.00
55 0.620 0.490 0.508- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.548 0.762 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.422 0.220- 14 1.49
64 0.600 0.440 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.502 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.250 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.682 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.211 0.195- 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)
0.371367450 0.581250520 0.411346660
0.367258110 0.469126610 0.556690670
0.459827350 0.505793050 0.392879040
0.621417360 0.612292640 0.351182900
0.587542710 0.517005770 0.504472020
0.631639840 0.717256890 0.505525420
0.348264570 0.554328460 0.521662570
0.432610030 0.590296150 0.407182250
0.242954290 0.556980550 0.556228320
0.200830540 0.470744320 0.697749170
0.223833510 0.411370830 0.515240570
0.579066310 0.550454610 0.389094750
0.613903550 0.700260180 0.388369850
0.570423540 0.424504590 0.249222310
0.539298530 0.290066970 0.315877200
0.637511060 0.320933810 0.317399170
0.361478710 0.611098340 0.597976180
0.293498250 0.552516130 0.514925200
0.446070000 0.626253040 0.504818480
0.445342830 0.643142820 0.325548770
0.532650480 0.594317840 0.383691950
0.577018210 0.485431420 0.322094630
0.559001290 0.716240360 0.376779240
0.641209430 0.749713010 0.318442770
0.223305280 0.479028170 0.590357580
0.217776600 0.432420020 0.404777680
0.150389870 0.509731490 0.718065720
0.582892840 0.346327270 0.292218350
0.678535860 0.367156730 0.266234780
0.515411950 0.246837200 0.228543300
0.361673790 0.545234390 0.359088400
0.355969360 0.629448200 0.394308890
0.391344740 0.629435020 0.588200970
0.358605660 0.430527990 0.507274650
0.351511410 0.455307160 0.620346890
0.403566710 0.467859660 0.566525540
0.495325100 0.514082630 0.389948580
0.451668770 0.483126470 0.327089140
0.454443410 0.470992320 0.449185930
0.476726290 0.640316670 0.512674060
0.476375990 0.644435080 0.308358730
0.241262070 0.601321890 0.636399930
0.214087660 0.585242740 0.484531360
0.194151610 0.397584810 0.712133930
0.232409840 0.499897270 0.763893190
0.267134510 0.374719380 0.521098840
0.186258410 0.366663160 0.541855030
0.244765350 0.447158440 0.368817060
0.189786300 0.455926480 0.382694810
0.149639350 0.559322670 0.732926380
0.122400670 0.495989760 0.684411580
0.654616490 0.593987950 0.369867540
0.618687310 0.612423500 0.277835600
0.534209990 0.644116070 0.379237660
0.619523740 0.490190230 0.507814830
0.560970790 0.481935460 0.523776690
0.588079440 0.557831650 0.553613140
0.626400390 0.770058350 0.523654290
0.667228680 0.705838820 0.514796160
0.612692270 0.686685460 0.553283770
0.548212330 0.761837410 0.373694770
0.659164280 0.785299770 0.343383320
0.522760960 0.422474820 0.220453240
0.599645280 0.440453710 0.171751010
0.559283330 0.239240070 0.376822380
0.502488040 0.328074670 0.358944120
0.646785740 0.327041840 0.414934520
0.641321350 0.249534760 0.289269380
0.691870970 0.407918480 0.296556120
0.681526390 0.370089310 0.198859800
0.493197170 0.270036460 0.187819770
0.532819970 0.211395430 0.194822080
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)
0.37136745 0.58125052 0.41134666
0.36725811 0.46912661 0.55669067
0.45982735 0.50579305 0.39287904
0.62141736 0.61229264 0.35118290
0.58754271 0.51700577 0.50447202
0.63163984 0.71725689 0.50552542
0.34826457 0.55432846 0.52166257
0.43261003 0.59029615 0.40718225
0.24295429 0.55698055 0.55622832
0.20083054 0.47074432 0.69774917
0.22383351 0.41137083 0.51524057
0.57906631 0.55045461 0.38909475
0.61390355 0.70026018 0.38836985
0.57042354 0.42450459 0.24922231
0.53929853 0.29006697 0.31587720
0.63751106 0.32093381 0.31739917
0.36147871 0.61109834 0.59797618
0.29349825 0.55251613 0.51492520
0.44607000 0.62625304 0.50481848
0.44534283 0.64314282 0.32554877
0.53265048 0.59431784 0.38369195
0.57701821 0.48543142 0.32209463
0.55900129 0.71624036 0.37677924
0.64120943 0.74971301 0.31844277
0.22330528 0.47902817 0.59035758
0.21777660 0.43242002 0.40477768
0.15038987 0.50973149 0.71806572
0.58289284 0.34632727 0.29221835
0.67853586 0.36715673 0.26623478
0.51541195 0.24683720 0.22854330
0.36167379 0.54523439 0.35908840
0.35596936 0.62944820 0.39430889
0.39134474 0.62943502 0.58820097
0.35860566 0.43052799 0.50727465
0.35151141 0.45530716 0.62034689
0.40356671 0.46785966 0.56652554
0.49532510 0.51408263 0.38994858
0.45166877 0.48312647 0.32708914
0.45444341 0.47099232 0.44918593
0.47672629 0.64031667 0.51267406
0.47637599 0.64443508 0.30835873
0.24126207 0.60132189 0.63639993
0.21408766 0.58524274 0.48453136
0.19415161 0.39758481 0.71213393
0.23240984 0.49989727 0.76389319
0.26713451 0.37471938 0.52109884
0.18625841 0.36666316 0.54185503
0.24476535 0.44715844 0.36881706
0.18978630 0.45592648 0.38269481
0.14963935 0.55932267 0.73292638
0.12240067 0.49598976 0.68441158
0.65461649 0.59398795 0.36986754
0.61868731 0.61242350 0.27783560
0.53420999 0.64411607 0.37923766
0.61952374 0.49019023 0.50781483
0.56097079 0.48193546 0.52377669
0.58807944 0.55783165 0.55361314
0.62640039 0.77005835 0.52365429
0.66722868 0.70583882 0.51479616
0.61269227 0.68668546 0.55328377
0.54821233 0.76183741 0.37369477
0.65916428 0.78529977 0.34338332
0.52276096 0.42247482 0.22045324
0.59964528 0.44045371 0.17175101
0.55928333 0.23924007 0.37682238
0.50248804 0.32807467 0.35894412
0.64678574 0.32704184 0.41493452
0.64132135 0.24953476 0.28926938
0.69187097 0.40791848 0.29655612
0.68152639 0.37008931 0.19885980
0.49319717 0.27003646 0.18781977
0.53281997 0.21139543 0.19482208
position of ions in cartesian coordinates (Angst):
11.14102350 11.62501040 6.17019990
11.01774330 9.38253220 8.35036005
13.79482050 10.11586100 5.89318560
18.64252080 12.24585280 5.26774350
17.62628130 10.34011540 7.56708030
18.94919520 14.34513780 7.58288130
10.44793710 11.08656920 7.82493855
12.97830090 11.80592300 6.10773375
7.28862870 11.13961100 8.34342480
6.02491620 9.41488640 10.46623755
6.71500530 8.22741660 7.72860855
17.37198930 11.00909220 5.83642125
18.41710650 14.00520360 5.82554775
17.11270620 8.49009180 3.73833465
16.17895590 5.80133940 4.73815800
19.12533180 6.41867620 4.76098755
10.84436130 12.22196680 8.96964270
8.80494750 11.05032260 7.72387800
13.38210000 12.52506080 7.57227720
13.36028490 12.86285640 4.88323155
15.97951440 11.88635680 5.75537925
17.31054630 9.70862840 4.83141945
16.77003870 14.32480720 5.65168860
19.23628290 14.99426020 4.77664155
6.69915840 9.58056340 8.85536370
6.53329800 8.64840040 6.07166520
4.51169610 10.19462980 10.77098580
17.48678520 6.92654540 4.38327525
20.35607580 7.34313460 3.99352170
15.46235850 4.93674400 3.42814950
10.85021370 10.90468780 5.38632600
10.67908080 12.58896400 5.91463335
11.74034220 12.58870040 8.82301455
10.75816980 8.61055980 7.60911975
10.54534230 9.10614320 9.30520335
12.10700130 9.35719320 8.49788310
14.85975300 10.28165260 5.84922870
13.55006310 9.66252940 4.90633710
13.63330230 9.41984640 6.73778895
14.30178870 12.80633340 7.69011090
14.29127970 12.88870160 4.62538095
7.23786210 12.02643780 9.54599895
6.42262980 11.70485480 7.26797040
5.82454830 7.95169620 10.68200895
6.97229520 9.99794540 11.45839785
8.01403530 7.49438760 7.81648260
5.58775230 7.33326320 8.12782545
7.34296050 8.94316880 5.53225590
5.69358900 9.11852960 5.74042215
4.48918050 11.18645340 10.99389570
3.67202010 9.91979520 10.26617370
19.63849470 11.87975900 5.54801310
18.56061930 12.24847000 4.16753400
16.02629970 12.88232140 5.68856490
18.58571220 9.80380460 7.61722245
16.82912370 9.63870920 7.85665035
17.64238320 11.15663300 8.30419710
18.79201170 15.40116700 7.85481435
20.01686040 14.11677640 7.72194240
18.38076810 13.73370920 8.29925655
16.44636990 15.23674820 5.60542155
19.77492840 15.70599540 5.15074980
15.68282880 8.44949640 3.30679860
17.98935840 8.80907420 2.57626515
16.77849990 4.78480140 5.65233570
15.07464120 6.56149340 5.38416180
19.40357220 6.54083680 6.22401780
19.23964050 4.99069520 4.33904070
20.75612910 8.15836960 4.44834180
20.44579170 7.40178620 2.98289700
14.79591510 5.40072920 2.81729655
15.98459910 4.22790860 2.92233120
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1631784E+04 (-0.4227916E+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 = 16675.92883462
-Hartree energ DENC = -22189.46394012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55674521
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01668086
eigenvalues EBANDS = -925.10406448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1631.78420827 eV
energy without entropy = 1631.76752741 energy(sigma->0) = 1631.77864798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325892E+04 (-0.1246364E+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 = 16675.92883462
-Hartree energ DENC = -22189.46394012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55674521
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00632229
eigenvalues EBANDS = -2250.98523651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.89267767 eV
energy without entropy = 305.88635538 energy(sigma->0) = 305.89057024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6603086E+03 (-0.6558069E+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 = 16675.92883462
-Hartree energ DENC = -22189.46394012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55674521
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02570868
eigenvalues EBANDS = -2911.31324404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.41594347 eV
energy without entropy = -354.44165215 energy(sigma->0) = -354.42451303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7840594E+02 (-0.7810840E+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 = 16675.92883462
-Hartree energ DENC = -22189.46394012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55674521
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03370971
eigenvalues EBANDS = -2989.72718455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.82188295 eV
energy without entropy = -432.85559265 energy(sigma->0) = -432.83311952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1784662E+01 (-0.1781523E+01)
number of electron 184.0000041 magnetization
augmentation part 8.3015393 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22189.46394012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55674521
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03403971
eigenvalues EBANDS = -2991.51217649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.60654488 eV
energy without entropy = -434.64058459 energy(sigma->0) = -434.61789145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4593780E+02 (-0.1478665E+02)
number of electron 184.0000035 magnetization
augmentation part 6.4283069 magnetization
Broyden mixing:
rms(total) = 0.20774E+01 rms(broyden)= 0.20766E+01
rms(prec ) = 0.21155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22614.60036054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.76959391
PAW double counting = 10137.91497994 -9992.44600330
entropy T*S EENTRO = 0.04217866
eigenvalues EBANDS = -2540.51967739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.66874852 eV
energy without entropy = -388.71092717 energy(sigma->0) = -388.68280807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3516060E+01 (-0.1267651E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1273488 magnetization
Broyden mixing:
rms(total) = 0.10376E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.10626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926 1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22756.82104330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.02935522
PAW double counting = 15084.89379947 -14940.19802141
entropy T*S EENTRO = 0.04651514
eigenvalues EBANDS = -2402.27383385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15268851 eV
energy without entropy = -385.19920365 energy(sigma->0) = -385.16819356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1405769E+01 (-0.2486647E+00)
number of electron 184.0000035 magnetization
augmentation part 6.2238487 magnetization
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43055E+00
rms(prec ) = 0.45073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.2418 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22829.61740291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95949624
PAW double counting = 17301.44495418 -17156.96531771
entropy T*S EENTRO = 0.03764977
eigenvalues EBANDS = -2331.77683962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74691984 eV
energy without entropy = -383.78456961 energy(sigma->0) = -383.75946976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5688590E+00 (-0.1201045E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1977296 magnetization
Broyden mixing:
rms(total) = 0.11850E+00 rms(broyden)= 0.11832E+00
rms(prec ) = 0.13811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.3042 0.9967 0.9967 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22909.41290815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00025837
PAW double counting = 18928.86119269 -18784.68688331
entropy T*S EENTRO = 0.02481836
eigenvalues EBANDS = -2255.13507900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17806084 eV
energy without entropy = -383.20287919 energy(sigma->0) = -383.18633362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6008981E-01 (-0.3182974E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1827942 magnetization
Broyden mixing:
rms(total) = 0.87309E-01 rms(broyden)= 0.87201E-01
rms(prec ) = 0.10333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.2913 1.2100 0.8999 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22929.68422048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61616234
PAW double counting = 19053.50344265 -18909.31045055
entropy T*S EENTRO = 0.02194226
eigenvalues EBANDS = -2235.43538746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11797103 eV
energy without entropy = -383.13991329 energy(sigma->0) = -383.12528512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3026166E-01 (-0.4571353E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1828809 magnetization
Broyden mixing:
rms(total) = 0.61018E-01 rms(broyden)= 0.60988E-01
rms(prec ) = 0.77153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.2073 1.4963 1.1179 1.1179 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22939.81932494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78617156
PAW double counting = 19053.68971268 -18909.45338797
entropy T*S EENTRO = 0.03240825
eigenvalues EBANDS = -2225.49382916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08770937 eV
energy without entropy = -383.12011762 energy(sigma->0) = -383.09851212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1832178E-01 (-0.1566913E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1841014 magnetization
Broyden mixing:
rms(total) = 0.10191E+00 rms(broyden)= 0.10161E+00
rms(prec ) = 0.11493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.1973 2.1973 1.1233 1.1233 0.8659 0.5835 0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22959.22660775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11590473
PAW double counting = 19035.60856023 -18891.31287490
entropy T*S EENTRO = 0.04041125
eigenvalues EBANDS = -2206.46532135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06938759 eV
energy without entropy = -383.10979884 energy(sigma->0) = -383.08285800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2490301E-01 (-0.1806408E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1826797 magnetization
Broyden mixing:
rms(total) = 0.41098E-01 rms(broyden)= 0.40499E-01
rms(prec ) = 0.50922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.3974 2.3974 1.0971 1.0971 0.7728 0.7728 0.6692 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22969.58641940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27390846
PAW double counting = 19026.68402652 -18882.35410728
entropy T*S EENTRO = 0.04117309
eigenvalues EBANDS = -2196.27360618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04448458 eV
energy without entropy = -383.08565766 energy(sigma->0) = -383.05820894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1308731E-02 (-0.1158683E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1794220 magnetization
Broyden mixing:
rms(total) = 0.35440E-01 rms(broyden)= 0.35382E-01
rms(prec ) = 0.44183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.6639 2.6639 1.1791 1.1791 0.9843 0.9715 0.9715 0.5182 0.5182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22979.79360425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44497918
PAW double counting = 19025.56560861 -18881.22239759
entropy T*S EENTRO = 0.04237628
eigenvalues EBANDS = -2186.25067828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04317584 eV
energy without entropy = -383.08555212 energy(sigma->0) = -383.05730127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3301893E-02 (-0.1089819E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1764963 magnetization
Broyden mixing:
rms(total) = 0.46542E-01 rms(broyden)= 0.46441E-01
rms(prec ) = 0.53488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.6782 2.6782 1.2042 1.2042 1.0568 1.0568 0.8149 0.5409 0.5409 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22995.37755650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64898309
PAW double counting = 19008.35663126 -18863.99582418
entropy T*S EENTRO = 0.04242976
eigenvalues EBANDS = -2170.89168137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04647774 eV
energy without entropy = -383.08890749 energy(sigma->0) = -383.06062099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6091897E-03 (-0.7634075E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1756848 magnetization
Broyden mixing:
rms(total) = 0.21280E-01 rms(broyden)= 0.21070E-01
rms(prec ) = 0.26897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
3.2229 2.5066 1.2660 1.2660 0.9874 0.9874 0.9696 0.6053 0.6053 0.5179
0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -22997.35273241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66499512
PAW double counting = 19002.72763725 -18858.36565514
entropy T*S EENTRO = 0.04491238
eigenvalues EBANDS = -2168.93678435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04708693 eV
energy without entropy = -383.09199931 energy(sigma->0) = -383.06205772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5759188E-02 (-0.3462267E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1759582 magnetization
Broyden mixing:
rms(total) = 0.17364E-01 rms(broyden)= 0.17314E-01
rms(prec ) = 0.21923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
3.5307 2.4770 1.2256 1.2256 1.1920 1.1920 1.1926 0.8675 0.8675 0.5504
0.5504 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23004.24786850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72904484
PAW double counting = 18995.52063327 -18851.15021312
entropy T*S EENTRO = 0.04541531
eigenvalues EBANDS = -2162.12039813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05284612 eV
energy without entropy = -383.09826143 energy(sigma->0) = -383.06798455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1030684E-01 (-0.5296904E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1768298 magnetization
Broyden mixing:
rms(total) = 0.19464E-01 rms(broyden)= 0.19436E-01
rms(prec ) = 0.22971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
3.5797 2.4728 1.1976 1.1976 1.2608 1.2608 1.1582 0.8827 0.8827 0.5483
0.5483 0.4924 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23011.26396412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76811369
PAW double counting = 18988.22667266 -18843.85298779
entropy T*S EENTRO = 0.04979442
eigenvalues EBANDS = -2155.16132203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06315296 eV
energy without entropy = -383.11294738 energy(sigma->0) = -383.07975110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4409620E-02 (-0.4204172E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1767276 magnetization
Broyden mixing:
rms(total) = 0.11609E-01 rms(broyden)= 0.11565E-01
rms(prec ) = 0.14563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
3.6616 2.5038 1.1610 1.1610 1.2028 1.2028 1.0454 1.0454 1.0284 0.8213
0.8213 0.5586 0.5586 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23014.13060121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77940888
PAW double counting = 18988.51847416 -18844.14599614
entropy T*S EENTRO = 0.05337197
eigenvalues EBANDS = -2152.31276045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06756258 eV
energy without entropy = -383.12093455 energy(sigma->0) = -383.08535324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2210844E-02 (-0.1923143E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1761986 magnetization
Broyden mixing:
rms(total) = 0.93664E-02 rms(broyden)= 0.93547E-02
rms(prec ) = 0.12094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
4.3094 2.5149 2.5149 1.1145 1.1145 1.4543 1.4543 1.0632 1.0632 1.0192
0.7333 0.7333 0.5606 0.5606 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23015.50123851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78171196
PAW double counting = 18986.74495918 -18842.37071927
entropy T*S EENTRO = 0.05423189
eigenvalues EBANDS = -2150.94925889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06977342 eV
energy without entropy = -383.12400531 energy(sigma->0) = -383.08785072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9699078E-02 (-0.1364801E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1753064 magnetization
Broyden mixing:
rms(total) = 0.23515E-01 rms(broyden)= 0.23457E-01
rms(prec ) = 0.25529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
4.8765 2.4328 2.4328 1.0701 1.0701 1.2938 1.2938 1.1948 1.0403 1.0403
0.7784 0.7784 0.5593 0.5593 0.2589 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23020.51360540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80409420
PAW double counting = 18992.31012319 -18847.93586621
entropy T*S EENTRO = 0.05388579
eigenvalues EBANDS = -2145.96864430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07947250 eV
energy without entropy = -383.13335829 energy(sigma->0) = -383.09743443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1274843E-02 (-0.4229232E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1757933 magnetization
Broyden mixing:
rms(total) = 0.17760E-01 rms(broyden)= 0.17746E-01
rms(prec ) = 0.19427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
5.0201 2.4690 2.4690 1.1374 1.1374 1.3564 1.1603 1.1603 1.0801 1.0801
0.8177 0.8177 0.5587 0.5587 0.2588 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23020.52736425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80319876
PAW double counting = 18988.90504073 -18844.52936534
entropy T*S EENTRO = 0.05453111
eigenvalues EBANDS = -2145.95477888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07819766 eV
energy without entropy = -383.13272877 energy(sigma->0) = -383.09637469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1457505E-02 (-0.8190389E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1762367 magnetization
Broyden mixing:
rms(total) = 0.17373E-01 rms(broyden)= 0.17364E-01
rms(prec ) = 0.19360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
5.9839 2.5668 2.5668 1.0585 1.0585 1.2177 1.2177 1.1967 1.1967 1.1776
0.8499 0.8499 0.6520 0.6520 0.5601 0.5601 0.5294 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23020.87488467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80176221
PAW double counting = 18987.75019545 -18843.37387769
entropy T*S EENTRO = 0.05498702
eigenvalues EBANDS = -2145.60837771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07965516 eV
energy without entropy = -383.13464219 energy(sigma->0) = -383.09798417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3309889E-02 (-0.1989178E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1752635 magnetization
Broyden mixing:
rms(total) = 0.11274E-01 rms(broyden)= 0.11252E-01
rms(prec ) = 0.12516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
6.4794 2.9564 2.3733 1.4733 1.4733 1.0915 1.0915 1.2647 1.0254 1.0254
1.0460 1.0460 0.7065 0.7065 0.5617 0.5617 0.5002 0.5002 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23022.16703487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80301555
PAW double counting = 18987.99198118 -18843.61533966
entropy T*S EENTRO = 0.05470251
eigenvalues EBANDS = -2144.32082997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08296505 eV
energy without entropy = -383.13766756 energy(sigma->0) = -383.10119922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2568232E-02 (-0.5032472E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1752133 magnetization
Broyden mixing:
rms(total) = 0.48072E-02 rms(broyden)= 0.47882E-02
rms(prec ) = 0.53771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
6.8539 2.9727 2.3579 1.7050 1.7050 1.0421 1.0421 1.1047 1.1047 1.1175
1.1175 1.0370 0.7665 0.6613 0.6613 0.5596 0.5596 0.5240 0.5240 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23022.53877595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79425851
PAW double counting = 18986.00906469 -18841.63121963
entropy T*S EENTRO = 0.05448793
eigenvalues EBANDS = -2143.94388905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08553328 eV
energy without entropy = -383.14002121 energy(sigma->0) = -383.10369593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1174977E-02 (-0.3252164E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1753153 magnetization
Broyden mixing:
rms(total) = 0.33474E-02 rms(broyden)= 0.33235E-02
rms(prec ) = 0.37085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
6.9358 3.0657 2.3032 1.8608 1.8608 1.0643 1.0643 1.1252 1.1252 1.1613
1.0211 0.8789 0.8789 0.8449 0.8449 0.6180 0.5599 0.5599 0.5153 0.5153
0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23022.64970765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79073018
PAW double counting = 18985.00432193 -18840.62563991
entropy T*S EENTRO = 0.05446764
eigenvalues EBANDS = -2143.83142066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08670826 eV
energy without entropy = -383.14117590 energy(sigma->0) = -383.10486414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1216392E-02 (-0.8924624E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1755085 magnetization
Broyden mixing:
rms(total) = 0.29972E-02 rms(broyden)= 0.29934E-02
rms(prec ) = 0.33054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
7.4216 3.6282 2.2010 2.2010 1.5444 1.5444 1.0734 1.0734 1.2250 1.2250
1.1235 1.1235 0.9733 0.8458 0.7591 0.7002 0.7002 0.5597 0.5597 0.5191
0.5191 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23022.73308241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78594021
PAW double counting = 18984.73521791 -18840.35598060
entropy T*S EENTRO = 0.05440169
eigenvalues EBANDS = -2143.74496167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08792465 eV
energy without entropy = -383.14232635 energy(sigma->0) = -383.10605855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1695541E-02 (-0.3687801E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1753311 magnetization
Broyden mixing:
rms(total) = 0.24728E-02 rms(broyden)= 0.24625E-02
rms(prec ) = 0.28085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
7.9537 4.1863 2.3688 2.3688 1.7990 1.7990 1.0661 1.0661 1.1863 1.1863
1.0958 1.0958 0.8910 0.8910 0.8739 0.7873 0.7873 0.6349 0.5599 0.5599
0.5224 0.5224 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.03104441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78229603
PAW double counting = 18986.30961967 -18841.93030255
entropy T*S EENTRO = 0.05440527
eigenvalues EBANDS = -2143.44513441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08962019 eV
energy without entropy = -383.14402546 energy(sigma->0) = -383.10775528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5384831E-03 (-0.8521806E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1751112 magnetization
Broyden mixing:
rms(total) = 0.25012E-02 rms(broyden)= 0.25003E-02
rms(prec ) = 0.27974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
7.8771 4.1207 2.3468 2.3468 1.8533 1.8533 1.0875 1.0875 1.1591 1.1591
1.1034 1.1034 0.9066 0.9066 0.9026 0.7713 0.7713 0.5215 0.5215 0.5598
0.5598 0.6127 0.6127 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.05925174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78103386
PAW double counting = 18986.58232172 -18842.20333967
entropy T*S EENTRO = 0.05452095
eigenvalues EBANDS = -2143.41598401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09015868 eV
energy without entropy = -383.14467963 energy(sigma->0) = -383.10833233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2778531E-04 (-0.4301203E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1751276 magnetization
Broyden mixing:
rms(total) = 0.14411E-02 rms(broyden)= 0.14388E-02
rms(prec ) = 0.16028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
7.7482 4.2238 2.3282 2.3282 1.8679 1.8679 1.1094 1.1094 1.0814 1.0814
1.1897 1.1897 0.9964 0.9964 0.9402 0.9402 0.8079 0.7775 0.7775 0.6287
0.5598 0.5598 0.5216 0.5216 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.01625111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78103737
PAW double counting = 18986.24084803 -18841.86190661
entropy T*S EENTRO = 0.05457528
eigenvalues EBANDS = -2143.45902963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09018646 eV
energy without entropy = -383.14476174 energy(sigma->0) = -383.10837822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1541509E-03 (-0.5490384E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1752563 magnetization
Broyden mixing:
rms(total) = 0.75325E-03 rms(broyden)= 0.74354E-03
rms(prec ) = 0.84160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
7.8933 4.4667 2.4864 2.4864 1.9824 1.9824 1.1244 1.1244 1.1328 1.1328
1.2096 1.2096 1.0389 1.0389 1.0732 0.8883 0.8883 0.7483 0.7483 0.6724
0.6342 0.5598 0.5598 0.5213 0.5213 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23022.99374419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78109521
PAW double counting = 18986.20173715 -18841.82281295
entropy T*S EENTRO = 0.05463838
eigenvalues EBANDS = -2143.48179443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09034061 eV
energy without entropy = -383.14497899 energy(sigma->0) = -383.10855340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1864264E-03 (-0.1234108E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1752546 magnetization
Broyden mixing:
rms(total) = 0.37994E-03 rms(broyden)= 0.37929E-03
rms(prec ) = 0.44802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
8.1051 5.1264 2.5817 2.5817 2.0169 2.0169 1.1097 1.1097 1.4261 1.4261
1.0883 1.0883 1.0796 1.0796 0.9987 0.9987 1.0064 0.8233 0.7469 0.7469
0.7199 0.6322 0.5599 0.5599 0.5213 0.5213 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.04845310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78142350
PAW double counting = 18986.26812483 -18841.88922727
entropy T*S EENTRO = 0.05463283
eigenvalues EBANDS = -2143.42756805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09052704 eV
energy without entropy = -383.14515987 energy(sigma->0) = -383.10873798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1769998E-03 (-0.1266867E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1752731 magnetization
Broyden mixing:
rms(total) = 0.58244E-03 rms(broyden)= 0.58139E-03
rms(prec ) = 0.65216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
8.1853 5.2803 2.8732 2.4927 1.9406 1.9406 1.8196 1.1168 1.1168 1.0812
1.0812 1.2219 1.2219 1.1231 1.1231 1.0106 1.0106 0.7704 0.7704 0.7787
0.7787 0.5213 0.5213 0.5598 0.5598 0.6831 0.6313 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.06206290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78137629
PAW double counting = 18986.09926884 -18841.72048477
entropy T*S EENTRO = 0.05470705
eigenvalues EBANDS = -2143.41404876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09070404 eV
energy without entropy = -383.14541109 energy(sigma->0) = -383.10893972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3870691E-04 (-0.3330492E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1752783 magnetization
Broyden mixing:
rms(total) = 0.50769E-03 rms(broyden)= 0.50735E-03
rms(prec ) = 0.56487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
8.2566 5.4643 3.0111 2.4371 1.9593 1.9593 2.0830 1.1198 1.1198 1.1377
1.1377 1.2370 1.2370 1.0863 1.0863 0.9830 0.9830 0.8872 0.8872 0.2588
0.5598 0.5598 0.5213 0.5213 0.7092 0.7092 0.7259 0.6589 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.06586223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78156147
PAW double counting = 18986.03593638 -18841.65716227
entropy T*S EENTRO = 0.05473750
eigenvalues EBANDS = -2143.41049379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09074274 eV
energy without entropy = -383.14548024 energy(sigma->0) = -383.10898858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3277379E-04 (-0.1701388E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1752684 magnetization
Broyden mixing:
rms(total) = 0.37650E-03 rms(broyden)= 0.37644E-03
rms(prec ) = 0.42294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
8.5915 6.1480 3.4159 2.4520 2.4520 1.9750 1.9750 1.1103 1.1103 1.2217
1.2217 1.2587 1.1571 1.1571 1.0375 1.0375 0.9824 0.9824 0.9052 0.9052
0.2588 0.5213 0.5213 0.5598 0.5598 0.7451 0.7451 0.7284 0.7284 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.07664192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78179245
PAW double counting = 18986.08195767 -18841.70323583
entropy T*S EENTRO = 0.05476831
eigenvalues EBANDS = -2143.39995641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09077552 eV
energy without entropy = -383.14554383 energy(sigma->0) = -383.10903162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2417539E-04 (-0.2180581E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1752450 magnetization
Broyden mixing:
rms(total) = 0.28747E-03 rms(broyden)= 0.28712E-03
rms(prec ) = 0.32867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
8.6581 6.4174 3.4920 2.5260 2.2630 1.9835 1.9835 1.4043 1.4043 1.1096
1.1096 1.0940 1.0940 1.2832 1.1393 1.1393 1.0245 0.9384 0.9384 0.2588
0.5213 0.5213 0.5598 0.5598 0.8350 0.8350 0.7190 0.7190 0.7565 0.6655
0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.09388634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78202482
PAW double counting = 18986.11891568 -18841.74022859
entropy T*S EENTRO = 0.05481040
eigenvalues EBANDS = -2143.38297587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09079969 eV
energy without entropy = -383.14561009 energy(sigma->0) = -383.10906983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6407588E-05 (-0.1937079E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1752450 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16675.92883462
-Hartree energ DENC = -23023.10366185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78194983
PAW double counting = 18986.10861475 -18841.72988122
entropy T*S EENTRO = 0.05480588
eigenvalues EBANDS = -2143.37317369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09080610 eV
energy without entropy = -383.14561198 energy(sigma->0) = -383.10907473
--------------------------------------------------------------------------------------------------------
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 -57.0136 2 -57.0987 3 -56.9953 4 -57.9780 5 -57.8616
6 -58.3855 7 -92.7265 8 -92.8145 9 -93.1248 10 -92.9763
11 -92.9418 12 -93.5219 13 -94.0126 14 -93.4197 15 -93.0416
16 -93.1561 17 -78.9706 18 -79.6324 19 -79.8095 20 -79.5337
21 -79.8287 22 -80.1080 23 -81.1403 24 -80.6302 25 -72.1525
26 -72.3411 27 -72.5070 28 -72.1864 29 -72.6562 30 -72.3916
31 -41.1764 32 -41.1167 33 -43.1082 34 -40.9197 35 -40.9039
36 -40.9567 37 -40.9323 38 -40.8225 39 -40.8809 40 -44.2073
41 -43.9846 42 -39.8821 43 -39.7917 44 -39.9813 45 -39.9670
46 -39.8800 47 -39.9599 48 -43.0343 49 -43.0516 50 -43.1838
51 -43.1964 52 -42.1323 53 -42.0881 54 -43.7457 55 -41.6592
56 -41.5928 57 -41.6934 58 -42.1966 59 -42.1717 60 -42.1550
61 -45.4068 62 -45.0645 63 -40.1569 64 -40.1311 65 -40.1160
66 -40.0773 67 -40.0909 68 -40.0942 69 -43.3987 70 -43.3611
71 -43.1175 72 -43.1447
E-fermi : -5.3517 XC(G=0): -1.0245 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6533 2.00000
2 -24.9639 2.00000
3 -24.4886 2.00000
4 -24.3206 2.00000
5 -23.9491 2.00000
6 -23.8635 2.00000
7 -23.7781 2.00000
8 -23.2610 2.00000
9 -20.8240 2.00000
10 -20.6718 2.00000
11 -20.5432 2.00000
12 -20.4863 2.00000
13 -19.8192 2.00000
14 -19.7059 2.00000
15 -17.6726 2.00000
16 -17.1496 2.00000
17 -16.7353 2.00000
18 -16.6437 2.00000
19 -16.0901 2.00000
20 -15.8127 2.00000
21 -14.3256 2.00000
22 -13.8487 2.00000
23 -13.4640 2.00000
24 -13.2275 2.00000
25 -13.0114 2.00000
26 -12.9063 2.00000
27 -12.7952 2.00000
28 -12.6707 2.00000
29 -12.1968 2.00000
30 -12.1782 2.00000
31 -11.8012 2.00000
32 -11.7841 2.00000
33 -11.6041 2.00000
34 -11.5481 2.00000
35 -11.4497 2.00000
36 -11.3729 2.00000
37 -10.9442 2.00000
38 -10.6460 2.00000
39 -10.4558 2.00000
40 -10.4201 2.00000
41 -10.2205 2.00000
42 -10.1348 2.00000
43 -9.9099 2.00000
44 -9.8176 2.00000
45 -9.7468 2.00000
46 -9.7016 2.00000
47 -9.6153 2.00000
48 -9.5797 2.00000
49 -9.4794 2.00000
50 -9.4548 2.00000
51 -9.2584 2.00000
52 -9.1869 2.00000
53 -9.1448 2.00000
54 -8.9979 2.00000
55 -8.9092 2.00000
56 -8.8289 2.00000
57 -8.7867 2.00000
58 -8.7791 2.00000
59 -8.5589 2.00000
60 -8.5443 2.00000
61 -8.4958 2.00000
62 -8.4789 2.00000
63 -8.4187 2.00000
64 -8.3385 2.00000
65 -8.2278 2.00000
66 -8.1520 2.00000
67 -7.9961 2.00000
68 -7.8170 2.00000
69 -7.8127 2.00000
70 -7.6331 2.00000
71 -7.5521 2.00000
72 -7.4653 2.00000
73 -7.4117 2.00000
74 -7.3171 2.00000
75 -7.2823 2.00000
76 -7.2461 2.00000
77 -7.1538 2.00000
78 -6.9982 2.00000
79 -6.9088 2.00000
80 -6.7995 2.00000
81 -6.6871 2.00000
82 -6.4924 2.00000
83 -6.4273 2.00000
84 -6.3485 2.00000
85 -6.2588 2.00000
86 -6.2170 2.00000
87 -6.0914 2.00000
88 -5.7864 2.00878
89 -5.5679 2.06322
90 -5.5518 2.05037
91 -5.5318 2.02289
92 -5.4751 1.85473
93 -1.1235 -0.00000
94 -0.6260 -0.00000
95 -0.4411 -0.00000
96 -0.3835 -0.00000
97 -0.3339 -0.00000
98 -0.2197 -0.00000
99 -0.1208 -0.00000
100 0.0970 0.00000
101 0.1325 0.00000
102 0.1435 0.00000
103 0.1760 0.00000
104 0.3034 0.00000
105 0.3227 0.00000
106 0.3922 0.00000
107 0.4266 0.00000
108 0.4502 0.00000
109 0.4923 0.00000
110 0.5250 0.00000
111 0.5509 0.00000
112 0.6040 0.00000
113 0.6430 0.00000
114 0.6487 0.00000
115 0.7224 0.00000
116 0.7448 0.00000
117 0.7577 0.00000
118 0.7914 0.00000
119 0.8230 0.00000
120 0.8719 0.00000
121 0.9027 0.00000
122 0.9292 0.00000
123 0.9558 0.00000
124 0.9615 0.00000
125 1.0027 0.00000
126 1.0338 0.00000
127 1.0673 0.00000
128 1.0750 0.00000
129 1.1120 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
10.146 13.491 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.491 17.937 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.286 -0.002 0.001 8.387 0.004 -0.003
-0.003 -0.004 -0.002 -4.281 -0.002 0.004 8.378 0.004
-0.002 -0.002 0.001 -0.002 -4.280 -0.003 0.004 8.374
-0.002 -0.002 8.387 0.004 -0.003 -18.543 -0.008 0.005
0.009 0.012 0.004 8.378 0.004 -0.008 -18.526 -0.007
0.005 0.007 -0.003 0.004 8.374 0.005 -0.007 -18.520
total augmentation occupancy for first ion, spin component: 1
7.366 -3.138 0.059 -0.171 -0.090 0.008 -0.026 -0.015
-3.138 1.363 -0.041 0.138 0.074 -0.004 0.015 0.008
0.059 -0.041 1.599 -0.005 -0.003 0.140 0.004 -0.003
-0.171 0.138 -0.005 1.601 -0.012 0.004 0.130 0.003
-0.090 0.074 -0.003 -0.012 1.620 -0.003 0.003 0.128
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.128 -0.000 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 4440.67570 6103.50870 6131.73222 1462.93445 989.67724 -2208.32899
Hartree 6185.24853 8159.75660 8678.08864 1203.72345 823.45487 -2025.38296
E(xc) -723.47710 -724.13951 -725.49987 0.74868 0.40186 -0.20516
Local -12560.22405-16240.45499-16844.99390 -2641.61151 -1786.02295 4237.94781
n-local -66.93828 -62.35910 -67.03315 0.59647 0.18335 0.40853
augment 8.44184 9.76129 13.61563 -1.30947 -1.11377 -0.08105
Kinetic 2698.96813 2729.42968 2789.17003 -22.03525 -27.25033 -4.83066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5424766 -11.7345867 -12.1576649 3.0468260 -0.6697199 -0.4724888
in kB -0.8086503 -2.0889877 -2.1643039 0.5423951 -0.1192233 -0.0841123
external PRESSURE = -1.6873140 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+03 -.378E+02 0.113E+03 -.123E+03 0.372E+02 -.110E+03 -.174E+01 0.537E+00 -.299E+01 -.286E-03 -.159E-03 0.531E-03
0.622E+01 0.154E+03 -.802E+02 -.733E+01 -.151E+03 0.792E+02 0.105E+01 -.303E+01 0.893E+00 -.244E-03 0.530E-03 -.182E-03
0.562E+02 0.137E+03 0.309E+02 -.575E+02 -.135E+03 -.304E+02 0.100E+01 -.265E+01 -.631E+00 -.686E-03 0.180E-03 0.197E-03
-.205E+03 -.147E+02 0.587E+02 0.203E+03 0.148E+02 -.564E+02 0.273E+01 -.212E+00 -.216E+01 -.398E-03 0.338E-03 0.543E-04
-.114E+03 0.666E+02 -.178E+03 0.113E+03 -.658E+02 0.175E+03 0.887E+00 -.677E+00 0.254E+01 -.523E-03 0.241E-03 0.305E-03
-.135E+03 -.987E+02 -.141E+03 0.135E+03 0.981E+02 0.139E+03 0.901E+00 0.664E+00 0.260E+01 -.193E-03 -.352E-04 0.101E-03
0.395E+02 0.238E+02 -.363E+01 -.358E+02 -.249E+02 0.338E+01 -.344E+01 0.114E+01 0.409E+00 0.108E-03 0.302E-04 0.155E-03
0.791E+02 0.957E+01 0.492E+02 -.809E+02 -.127E+02 -.501E+02 0.196E+01 0.264E+01 0.880E+00 -.527E-03 -.446E-04 0.215E-03
0.176E+03 -.140E+03 -.228E+02 -.178E+03 0.143E+03 0.236E+02 0.240E+01 -.213E+01 -.970E+00 0.280E-04 -.324E-04 -.128E-03
0.645E+02 0.702E+02 -.137E+03 -.640E+02 -.712E+02 0.140E+03 -.426E+00 0.927E+00 -.227E+01 0.227E-03 0.174E-04 -.140E-04
0.932E+02 0.178E+03 0.744E+00 -.930E+02 -.180E+03 -.180E+01 -.942E-01 0.215E+01 0.107E+01 0.764E-04 0.181E-03 -.733E-03
-.146E+03 0.214E+02 -.452E+02 0.148E+03 -.183E+02 0.481E+02 -.169E+01 -.313E+01 -.281E+01 -.574E-03 0.423E-03 0.161E-03
-.144E+03 -.791E+02 -.326E+02 0.147E+03 0.777E+02 0.348E+02 -.295E+01 0.146E+01 -.221E+01 -.244E-03 0.998E-04 0.153E-04
-.102E+02 0.460E+02 0.187E+03 0.896E+01 -.475E+02 -.191E+03 0.122E+01 0.158E+01 0.380E+01 -.966E-03 0.415E-03 -.114E-03
0.390E+02 0.136E+03 -.697E+02 -.407E+02 -.137E+03 0.713E+02 0.163E+01 0.103E+01 -.175E+01 -.101E-02 -.290E-03 0.229E-03
-.142E+03 0.157E+03 -.507E+02 0.144E+03 -.158E+03 0.517E+02 -.172E+01 0.104E+01 -.970E+00 -.822E-03 -.291E-03 0.328E-03
0.948E+02 -.206E+03 -.281E+03 -.121E+03 0.214E+03 0.308E+03 0.266E+02 -.720E+01 -.266E+02 -.341E-03 -.758E-03 -.624E-03
0.179E+03 -.673E+02 0.642E+02 -.180E+03 0.655E+02 -.784E+02 0.800E+00 0.176E+01 0.143E+02 0.486E-03 0.520E-04 0.140E-04
0.934E+01 -.185E+03 -.237E+03 -.389E+02 0.187E+03 0.256E+03 0.295E+02 -.132E+01 -.188E+02 -.968E-03 -.481E-03 -.135E-03
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0.272E+02 -.499E+02 -.382E+02 -.273E+02 0.517E+02 0.407E+02 0.472E-01 -.187E+01 -.246E+01 0.299E-04 -.410E-04 -.334E-04
0.550E+02 -.404E+02 0.318E+02 -.568E+02 0.416E+02 -.341E+02 0.178E+01 -.118E+01 0.224E+01 0.507E-04 -.794E-04 -.784E-05
0.235E+02 0.526E+02 -.279E+02 -.239E+02 -.556E+02 0.283E+02 0.418E+00 0.303E+01 -.494E+00 0.624E-04 0.536E-04 -.282E-04
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0.490E+02 0.504E+02 -.475E+01 -.513E+02 -.522E+02 0.555E+01 0.230E+01 0.188E+01 -.802E+00 0.939E-04 0.900E-04 -.931E-04
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0.893E+02 -.227E+02 0.490E+02 -.952E+02 0.259E+02 -.514E+02 0.595E+01 -.323E+01 0.239E+01 0.313E-03 -.136E-03 0.108E-03
0.343E+02 -.796E+02 -.320E+02 -.345E+02 0.867E+02 0.337E+02 0.162E+00 -.701E+01 -.169E+01 0.758E-04 0.474E-04 -.211E-04
0.939E+02 0.172E+02 0.232E+02 -.999E+02 -.192E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 0.396E-04 0.439E-05 -.672E-04
-.101E+03 0.164E+02 -.712E+01 0.106E+03 -.181E+02 0.834E+01 -.485E+01 0.184E+01 -.135E+01 -.901E-04 0.119E-03 0.401E-04
-.377E+02 -.738E+01 0.851E+02 0.376E+02 0.738E+01 -.905E+02 0.367E+00 0.151E-01 0.530E+01 -.108E-03 0.106E-03 -.576E-06
0.847E+01 -.824E+02 0.106E+02 -.795E+01 0.892E+02 -.110E+02 -.732E-01 -.722E+01 0.467E+00 -.122E-03 0.159E-04 0.133E-05
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0.177E+02 0.536E+02 -.563E+02 -.216E+02 -.571E+02 0.577E+02 0.391E+01 0.346E+01 -.146E+01 -.168E-03 0.394E-04 0.920E-04
-.260E+02 -.275E+02 -.784E+02 0.260E+02 0.314E+02 0.820E+02 -.550E-01 -.393E+01 -.364E+01 -.110E-03 0.477E-04 0.686E-04
-.174E+02 -.777E+02 -.416E+02 0.166E+02 0.828E+02 0.430E+02 0.755E+00 -.512E+01 -.140E+01 -.467E-04 -.477E-04 0.130E-04
-.885E+02 -.620E+01 -.335E+02 0.937E+02 0.508E+01 0.343E+02 -.522E+01 0.111E+01 -.745E+00 -.687E-04 0.105E-04 0.254E-04
-.208E+01 0.615E+01 -.721E+02 -.688E+00 -.913E+01 0.756E+02 0.277E+01 0.297E+01 -.357E+01 -.427E-04 0.241E-04 -.148E-06
0.374E+02 -.127E+03 0.935E+01 -.404E+02 0.135E+03 -.982E+01 0.300E+01 -.781E+01 0.453E+00 -.107E-03 0.198E-05 -.980E-05
-.843E+02 -.970E+02 -.175E+02 0.890E+02 0.103E+03 0.205E+02 -.473E+01 -.620E+01 -.299E+01 -.601E-04 -.394E-04 -.244E-04
0.363E+02 0.110E+02 0.457E+02 -.393E+02 -.110E+02 -.466E+02 0.296E+01 0.446E-01 0.901E+00 -.247E-03 0.591E-04 -.437E-04
-.318E+02 -.371E+01 0.643E+02 0.336E+02 0.437E+01 -.668E+02 -.181E+01 -.665E+00 0.242E+01 -.209E-03 0.132E-03 -.130E-03
-.121E+02 0.536E+02 -.349E+02 0.133E+02 -.557E+02 0.368E+02 -.117E+01 0.212E+01 -.190E+01 -.224E-03 -.101E-03 0.985E-04
0.360E+02 0.182E+02 -.234E+02 -.383E+02 -.166E+02 0.248E+02 0.233E+01 -.158E+01 -.138E+01 -.251E-03 -.129E-04 0.891E-04
-.374E+02 0.245E+02 -.494E+02 0.379E+02 -.242E+02 0.524E+02 -.565E+00 -.223E+00 -.300E+01 -.139E-03 -.374E-04 0.227E-03
-.323E+02 0.597E+02 0.874E+01 0.325E+02 -.626E+02 -.959E+01 -.270E+00 0.294E+01 0.847E+00 -.170E-03 -.188E-03 -.321E-05
-.759E+02 -.476E+02 -.250E+02 0.788E+02 0.534E+02 0.283E+02 -.292E+01 -.575E+01 -.327E+01 0.154E-04 0.190E-03 0.966E-04
-.477E+02 0.636E+01 0.875E+02 0.484E+02 -.599E+01 -.947E+02 -.694E+00 -.363E+00 0.719E+01 -.622E-04 0.298E-04 -.221E-03
0.608E+02 -.510E+01 0.606E+02 -.656E+02 0.836E+01 -.649E+02 0.482E+01 -.325E+01 0.428E+01 -.235E-03 -.238E-04 -.107E-03
-.307E+02 0.777E+02 0.504E+02 0.344E+02 -.828E+02 -.540E+02 -.366E+01 0.512E+01 0.355E+01 -.148E-03 -.145E-03 -.120E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.523E+02 0.830E+01 -.313E-12 0.327E-12 -.412E-12 0.102E+03 0.522E+02 -.829E+01 -.165E-01 0.738E-03 -.817E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14102 11.62501 6.17020 -0.213079 -0.078197 0.027973
11.01774 9.38253 8.35036 -0.062723 0.010875 -0.061590
13.79482 10.11586 5.89319 -0.286482 -0.108049 -0.162158
18.64252 12.24585 5.26774 0.095608 -0.052252 0.093432
17.62628 10.34012 7.56708 0.082123 0.098665 -0.161695
18.94920 14.34514 7.58288 0.006464 0.033242 0.033828
10.44794 11.08657 7.82494 0.278901 0.069230 0.157588
12.97830 11.80592 6.10773 0.175971 -0.475189 -0.021047
7.28863 11.13961 8.34342 0.205184 0.148836 -0.109707
6.02492 9.41489 10.46624 0.039094 -0.037962 0.080462
6.71501 8.22742 7.72861 0.045968 -0.074841 0.007822
17.37199 11.00909 5.83642 -0.083992 -0.096533 0.061063
18.41711 14.00520 5.82555 0.251119 0.014702 -0.014700
17.11271 8.49009 3.73833 0.009327 0.108029 0.137997
16.17896 5.80134 4.73816 -0.058223 -0.064281 -0.128532
19.12533 6.41868 4.76099 -0.033513 0.027622 0.009074
10.84436 12.22197 8.96964 -0.036558 -0.047578 -0.054993
8.80495 11.05032 7.72388 -0.442543 -0.034272 0.053895
13.38210 12.52506 7.57228 -0.093710 -0.060217 0.197158
13.36028 12.86286 4.88323 -0.305175 0.034809 -0.119864
15.97951 11.88636 5.75538 -0.429403 0.421829 0.013211
17.31055 9.70863 4.83142 0.008141 0.138959 -0.004155
16.77004 14.32481 5.65169 0.085458 0.144171 -0.010369
19.23628 14.99426 4.77664 0.019282 0.084240 -0.055329
6.69916 9.58056 8.85536 -0.034610 -0.061094 0.000246
6.53330 8.64840 6.07167 -0.049458 0.020626 -0.005762
4.51170 10.19463 10.77099 0.011357 -0.025182 -0.022216
17.48679 6.92655 4.38328 0.042351 0.056885 0.011457
20.35608 7.34313 3.99352 0.009228 0.013310 -0.006468
15.46236 4.93674 3.42815 0.029211 0.091019 0.172570
10.85021 10.90469 5.38633 -0.012148 0.024124 0.000364
10.67908 12.58896 5.91463 -0.101723 0.118863 -0.028510
11.74034 12.58870 8.82301 -0.020717 -0.017915 -0.005976
10.75817 8.61056 7.60912 0.008473 -0.004419 0.018767
10.54534 9.10614 9.30520 -0.008904 -0.002271 0.008173
12.10700 9.35719 8.49788 0.009177 0.003631 0.015705
14.85975 10.28165 5.84923 0.221126 -0.062672 0.027800
13.55006 9.66253 4.90634 -0.261023 -0.033193 0.504362
13.63330 9.41985 6.73779 -0.346037 0.044376 -0.352240
14.30179 12.80633 7.69011 0.076004 -0.083514 -0.035130
14.29128 12.88870 4.62538 0.157369 -0.170510 -0.130858
7.23786 12.02644 9.54600 -0.006398 -0.009964 -0.001595
6.42263 11.70485 7.26797 0.002439 -0.017930 0.012830
5.82455 7.95170 10.68201 0.003197 0.033142 -0.011516
6.97230 9.99795 11.45840 -0.010932 -0.003620 -0.028205
8.01404 7.49439 7.81648 -0.029459 0.022532 0.005049
5.58775 7.33326 8.12783 -0.003478 0.021831 -0.003171
7.34296 8.94317 5.53226 0.022582 0.005106 -0.010179
5.69359 9.11853 5.74042 0.016870 -0.005064 0.003274
4.48918 11.18645 10.99390 0.000992 0.038417 0.007886
3.67202 9.91980 10.26617 -0.010449 -0.001682 -0.002303
19.63849 11.87976 5.54801 0.273098 0.140023 -0.131407
18.56062 12.24847 4.16753 0.171468 0.013650 -0.051712
16.02630 12.88232 5.68856 0.442167 -0.463979 0.049672
18.58571 9.80380 7.61722 0.008783 -0.034077 0.097417
16.82912 9.63871 7.85665 0.006274 0.028447 -0.072658
17.64238 11.15663 8.30420 0.035387 -0.014365 0.040474
18.79201 15.40117 7.85481 -0.000514 -0.010118 0.004460
20.01686 14.11678 7.72194 0.004888 -0.003498 0.009248
18.38077 13.73371 8.29926 -0.004563 -0.005087 0.005139
16.44637 15.23675 5.60542 0.030484 0.077276 -0.017356
19.77493 15.70600 5.15075 0.039160 0.076102 0.002731
15.68283 8.44950 3.30680 0.020832 0.016607 0.019208
17.98936 8.80907 2.57627 0.006821 0.003263 -0.011139
16.77850 4.78480 5.65234 -0.001414 0.000189 0.012899
15.07464 6.56149 5.38416 -0.013641 0.006446 0.008791
19.40357 6.54084 6.22402 0.002056 0.001737 -0.004388
19.23964 4.99070 4.33904 0.002367 -0.000400 -0.003285
20.75613 8.15837 4.44834 0.000664 -0.005476 -0.003969
20.44579 7.40179 2.98290 -0.003936 0.003405 0.002988
14.79592 5.40073 2.81730 -0.032556 0.015476 -0.031008
15.98460 4.22791 2.92233 0.039898 -0.046291 -0.039823
-----------------------------------------------------------------------------------
total drift: 0.033991 -0.033350 0.017911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0908061017 eV
energy without entropy= -383.1456119818 energy(sigma->0) = -383.10907473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.503 0.013 2.188
2 0.672 1.504 0.017 2.194
3 0.673 1.505 0.017 2.195
4 0.672 1.503 0.013 2.189
5 0.671 1.504 0.017 2.192
6 0.671 1.506 0.017 2.195
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.316 1.947
9 0.673 0.964 0.274 1.911
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.965 0.344 1.973
13 0.673 0.960 0.316 1.949
14 0.671 0.960 0.274 1.905
15 0.678 0.980 0.235 1.894
16 0.679 0.978 0.238 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.950 0.010 4.202
20 1.246 2.948 0.011 4.204
21 1.242 2.970 0.009 4.221
22 1.230 2.983 0.004 4.216
23 1.238 2.966 0.009 4.213
24 1.245 2.947 0.011 4.203
25 0.977 2.188 0.006 3.171
26 0.962 2.239 0.014 3.215
27 0.965 2.231 0.014 3.210
28 0.974 2.196 0.006 3.176
29 0.959 2.244 0.014 3.216
30 0.963 2.238 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.160 0.002 0.000 0.162
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.167 0.003 0.000 0.169
38 0.159 0.002 0.000 0.161
39 0.160 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 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.163
53 0.158 0.002 0.000 0.160
54 0.141 0.006 0.000 0.147
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.85 3.04 91.97
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 330.673
User time (sec): 324.303
System time (sec): 6.369
Elapsed time (sec): 330.816
Maximum memory used (kb): 2918328.
Average memory used (kb): N/A
Minor page faults: 274350
Major page faults: 0
Voluntary context switches: 4007