./iterations/neb0_image02_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 2024.09.28 23:55:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76
29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205064090 0.528742070 0.309835960
0.257049200 0.398603730 0.261009710
0.126843470 0.457467750 0.211095440
0.655093910 0.637052190 0.502792870
0.558529670 0.579406260 0.504129640
0.605168400 0.774243820 0.502739500
0.258991220 0.491772180 0.268112180
0.158364430 0.537214060 0.228850810
0.350530710 0.540993820 0.344110870
0.439631550 0.476418250 0.344773040
0.364897410 0.423859680 0.468544660
0.615606210 0.573252340 0.454953380
0.652762680 0.723762460 0.458057650
0.645882200 0.420649760 0.451267850
0.581121950 0.319134310 0.380849110
0.575833870 0.365086570 0.575325670
0.271610810 0.524833790 0.170268420
0.299038030 0.511971470 0.338964510
0.182868370 0.562967170 0.134564590
0.123052300 0.598372520 0.255794400
0.613289240 0.581569500 0.345310780
0.635353870 0.498528160 0.479224560
0.648416260 0.712986800 0.347476700
0.700324460 0.765150900 0.473615980
0.385258020 0.478044950 0.385687080
0.335711040 0.461585560 0.553919160
0.461611830 0.556080650 0.350983580
0.600629920 0.368530910 0.469708840
0.611208190 0.383942030 0.662917320
0.616025810 0.256576330 0.343584150
0.193490580 0.500099970 0.368279800
0.212948860 0.579547150 0.333984970
0.246107930 0.544946200 0.139458870
0.251906360 0.375553050 0.326803250
0.288771730 0.379503590 0.234265040
0.230291980 0.381452210 0.216334340
0.100336830 0.463695310 0.161030790
0.111311830 0.439742260 0.273300820
0.149273610 0.417678830 0.187477410
0.164394980 0.586125330 0.091376450
0.094673090 0.585984270 0.281855240
0.366863910 0.560898600 0.254275990
0.349353490 0.599734500 0.405092060
0.463665110 0.424060890 0.397409260
0.441775150 0.459128010 0.248109020
0.333385730 0.374673620 0.428251030
0.404324960 0.389552630 0.507799440
0.304108090 0.478103760 0.542978710
0.351695830 0.492016170 0.597880720
0.484506790 0.571124390 0.305109390
0.467456150 0.578361730 0.410825760
0.650983220 0.638651950 0.575901860
0.689171070 0.618368500 0.490381540
0.625636810 0.623911420 0.323443160
0.558654670 0.569489350 0.576208640
0.536518910 0.542453980 0.472268790
0.544084190 0.629359530 0.493163100
0.604403120 0.824645470 0.473295230
0.607210800 0.779743810 0.575684050
0.573096110 0.750064660 0.487514540
0.656476780 0.750398480 0.309535840
0.700705810 0.800153630 0.518240450
0.657466510 0.415595870 0.354560960
0.685124110 0.400277090 0.506160510
0.539279040 0.287301720 0.413772940
0.572868990 0.362127630 0.301331900
0.538728850 0.414522290 0.582218290
0.558742580 0.295687940 0.587694700
0.617701280 0.432555340 0.677841780
0.638175680 0.354794710 0.676043320
0.640650570 0.267622910 0.299372200
0.625586620 0.218794170 0.384807530
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)
0.20506409 0.52874207 0.30983596
0.25704920 0.39860373 0.26100971
0.12684347 0.45746775 0.21109544
0.65509391 0.63705219 0.50279287
0.55852967 0.57940626 0.50412964
0.60516840 0.77424382 0.50273950
0.25899122 0.49177218 0.26811218
0.15836443 0.53721406 0.22885081
0.35053071 0.54099382 0.34411087
0.43963155 0.47641825 0.34477304
0.36489741 0.42385968 0.46854466
0.61560621 0.57325234 0.45495338
0.65276268 0.72376246 0.45805765
0.64588220 0.42064976 0.45126785
0.58112195 0.31913431 0.38084911
0.57583387 0.36508657 0.57532567
0.27161081 0.52483379 0.17026842
0.29903803 0.51197147 0.33896451
0.18286837 0.56296717 0.13456459
0.12305230 0.59837252 0.25579440
0.61328924 0.58156950 0.34531078
0.63535387 0.49852816 0.47922456
0.64841626 0.71298680 0.34747670
0.70032446 0.76515090 0.47361598
0.38525802 0.47804495 0.38568708
0.33571104 0.46158556 0.55391916
0.46161183 0.55608065 0.35098358
0.60062992 0.36853091 0.46970884
0.61120819 0.38394203 0.66291732
0.61602581 0.25657633 0.34358415
0.19349058 0.50009997 0.36827980
0.21294886 0.57954715 0.33398497
0.24610793 0.54494620 0.13945887
0.25190636 0.37555305 0.32680325
0.28877173 0.37950359 0.23426504
0.23029198 0.38145221 0.21633434
0.10033683 0.46369531 0.16103079
0.11131183 0.43974226 0.27330082
0.14927361 0.41767883 0.18747741
0.16439498 0.58612533 0.09137645
0.09467309 0.58598427 0.28185524
0.36686391 0.56089860 0.25427599
0.34935349 0.59973450 0.40509206
0.46366511 0.42406089 0.39740926
0.44177515 0.45912801 0.24810902
0.33338573 0.37467362 0.42825103
0.40432496 0.38955263 0.50779944
0.30410809 0.47810376 0.54297871
0.35169583 0.49201617 0.59788072
0.48450679 0.57112439 0.30510939
0.46745615 0.57836173 0.41082576
0.65098322 0.63865195 0.57590186
0.68917107 0.61836850 0.49038154
0.62563681 0.62391142 0.32344316
0.55865467 0.56948935 0.57620864
0.53651891 0.54245398 0.47226879
0.54408419 0.62935953 0.49316310
0.60440312 0.82464547 0.47329523
0.60721080 0.77974381 0.57568405
0.57309611 0.75006466 0.48751454
0.65647678 0.75039848 0.30953584
0.70070581 0.80015363 0.51824045
0.65746651 0.41559587 0.35456096
0.68512411 0.40027709 0.50616051
0.53927904 0.28730172 0.41377294
0.57286899 0.36212763 0.30133190
0.53872885 0.41452229 0.58221829
0.55874258 0.29568794 0.58769470
0.61770128 0.43255534 0.67784178
0.63817568 0.35479471 0.67604332
0.64065057 0.26762291 0.29937220
0.62558662 0.21879417 0.38480753
position of ions in cartesian coordinates (Angst):
6.15192270 10.57484140 4.64753940
7.71147600 7.97207460 3.91514565
3.80530410 9.14935500 3.16643160
19.65281730 12.74104380 7.54189305
16.75589010 11.58812520 7.56194460
18.15505200 15.48487640 7.54109250
7.76973660 9.83544360 4.02168270
4.75093290 10.74428120 3.43276215
10.51592130 10.81987640 5.16166305
13.18894650 9.52836500 5.17159560
10.94692230 8.47719360 7.02816990
18.46818630 11.46504680 6.82430070
19.58288040 14.47524920 6.87086475
19.37646600 8.41299520 6.76901775
17.43365850 6.38268620 5.71273665
17.27501610 7.30173140 8.62988505
8.14832430 10.49667580 2.55402630
8.97114090 10.23942940 5.08446765
5.48605110 11.25934340 2.01846885
3.69156900 11.96745040 3.83691600
18.39867720 11.63139000 5.17966170
19.06061610 9.97056320 7.18836840
19.45248780 14.25973600 5.21215050
21.00973380 15.30301800 7.10423970
11.55774060 9.56089900 5.78530620
10.07133120 9.23171120 8.30878740
13.84835490 11.12161300 5.26475370
18.01889760 7.37061820 7.04563260
18.33624570 7.67884060 9.94375980
18.48077430 5.13152660 5.15376225
5.80471740 10.00199940 5.52419700
6.38846580 11.59094300 5.00977455
7.38323790 10.89892400 2.09188305
7.55719080 7.51106100 4.90204875
8.66315190 7.59007180 3.51397560
6.90875940 7.62904420 3.24501510
3.01010490 9.27390620 2.41546185
3.33935490 8.79484520 4.09951230
4.47820830 8.35357660 2.81216115
4.93184940 11.72250660 1.37064675
2.84019270 11.71968540 4.22782860
11.00591730 11.21797200 3.81413985
10.48060470 11.99469000 6.07638090
13.90995330 8.48121780 5.96113890
13.25325450 9.18256020 3.72163530
10.00157190 7.49347240 6.42376545
12.12974880 7.79105260 7.61699160
9.12324270 9.56207520 8.14468065
10.55087490 9.84032340 8.96821080
14.53520370 11.42248780 4.57664085
14.02368450 11.56723460 6.16238640
19.52949660 12.77303900 8.63852790
20.67513210 12.36737000 7.35572310
18.76910430 12.47822840 4.85164740
16.75964010 11.38978700 8.64312960
16.09556730 10.84907960 7.08403185
16.32252570 12.58719060 7.39744650
18.13209360 16.49290940 7.09942845
18.21632400 15.59487620 8.63526075
17.19288330 15.00129320 7.31271810
19.69430340 15.00796960 4.64303760
21.02117430 16.00307260 7.77360675
19.72399530 8.31191740 5.31841440
20.55372330 8.00554180 7.59240765
16.17837120 5.74603440 6.20659410
17.18606970 7.24255260 4.51997850
16.16186550 8.29044580 8.73327435
16.76227740 5.91375880 8.81542050
18.53103840 8.65110680 10.16762670
19.14527040 7.09589420 10.14064980
19.21951710 5.35245820 4.49058300
18.76759860 4.37588340 5.77211295
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448162E+04 (-0.4419390E+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 = 13994.20866777
-Hartree energ DENC = -19512.48810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00986453
eigenvalues EBANDS = -1103.20676184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.16212008 eV
energy without entropy = 1448.15225555 energy(sigma->0) = 1448.15883190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223662E+04 (-0.1146965E+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 = 13994.20866777
-Hartree energ DENC = -19512.48810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05765594
eigenvalues EBANDS = -2326.91617404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.50049930 eV
energy without entropy = 224.44284336 energy(sigma->0) = 224.48128065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873794E+03 (-0.5842543E+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 = 13994.20866777
-Hartree energ DENC = -19512.48810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03568055
eigenvalues EBANDS = -2914.27355689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87885894 eV
energy without entropy = -362.91453950 energy(sigma->0) = -362.89075246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059392E+02 (-0.7035758E+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 = 13994.20866777
-Hartree energ DENC = -19512.48810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945014
eigenvalues EBANDS = -2984.87125009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47278256 eV
energy without entropy = -433.51223270 energy(sigma->0) = -433.48593260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584091E+01 (-0.1581512E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2866386 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -19512.48810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967382
eigenvalues EBANDS = -2986.45556478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05687357 eV
energy without entropy = -435.09654738 energy(sigma->0) = -435.07009817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597432E+02 (-0.1480298E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3923833 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -19941.25898415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10069779
PAW double counting = 10122.94555830 -9977.45466927
entropy T*S EENTRO = 0.05086962
eigenvalues EBANDS = -2531.91640049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08255484 eV
energy without entropy = -389.13342446 energy(sigma->0) = -389.09951138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476897E+01 (-0.1310305E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1012590 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20084.00023838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31373895
PAW double counting = 15016.63941587 -14871.87055080
entropy T*S EENTRO = 0.04110766
eigenvalues EBANDS = -2393.17950401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60565734 eV
energy without entropy = -385.64676500 energy(sigma->0) = -385.61935989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1455000E+01 (-0.1977261E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1946147 magnetization
Broyden mixing:
rms(total) = 0.43441E+00 rms(broyden)= 0.43433E+00
rms(prec ) = 0.45474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.2249 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20157.28396613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32373142
PAW double counting = 17246.32275912 -17101.76574478
entropy T*S EENTRO = 0.04584848
eigenvalues EBANDS = -2322.24365878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15065730 eV
energy without entropy = -384.19650579 energy(sigma->0) = -384.16594013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5468400E+00 (-0.1406940E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1745905 magnetization
Broyden mixing:
rms(total) = 0.13795E+00 rms(broyden)= 0.13774E+00
rms(prec ) = 0.15682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.3145 1.0588 1.0588 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20237.61944408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32335898
PAW double counting = 18852.73035110 -18708.46445574
entropy T*S EENTRO = 0.03824636
eigenvalues EBANDS = -2245.06224729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60381730 eV
energy without entropy = -383.64206366 energy(sigma->0) = -383.61656609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7021719E-01 (-0.4459802E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1576417 magnetization
Broyden mixing:
rms(total) = 0.10859E+00 rms(broyden)= 0.10837E+00
rms(prec ) = 0.12509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.3074 1.1154 0.9740 0.7062 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20257.51392501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98072902
PAW double counting = 19004.54048115 -18860.26787024
entropy T*S EENTRO = 0.03949577
eigenvalues EBANDS = -2225.76288418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53360012 eV
energy without entropy = -383.57309589 energy(sigma->0) = -383.54676537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2539656E-01 (-0.1814228E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1548560 magnetization
Broyden mixing:
rms(total) = 0.85680E-01 rms(broyden)= 0.85500E-01
rms(prec ) = 0.10202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.2623 1.2887 0.9237 0.9237 0.5541 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20265.20017834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12168025
PAW double counting = 19005.00664166 -18860.70440386
entropy T*S EENTRO = 0.04149175
eigenvalues EBANDS = -2218.22380838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50820355 eV
energy without entropy = -383.54969530 energy(sigma->0) = -383.52203414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1594308E-01 (-0.1058227E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1585107 magnetization
Broyden mixing:
rms(total) = 0.67336E-01 rms(broyden)= 0.67184E-01
rms(prec ) = 0.83014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.1441 1.7507 1.1124 1.1124 0.8483 0.4199 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20274.14090883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24815627
PAW double counting = 18983.58910326 -18839.24862806
entropy T*S EENTRO = 0.04691271
eigenvalues EBANDS = -2209.43726919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49226048 eV
energy without entropy = -383.53917319 energy(sigma->0) = -383.50789805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2787273E-01 (-0.3368562E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1564627 magnetization
Broyden mixing:
rms(total) = 0.37913E-01 rms(broyden)= 0.37778E-01
rms(prec ) = 0.51795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.2657 2.2657 1.1155 1.1155 0.7949 0.7949 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20290.94548556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54444326
PAW double counting = 18976.85090934 -18832.45886175
entropy T*S EENTRO = 0.05054090
eigenvalues EBANDS = -2192.95630730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46438774 eV
energy without entropy = -383.51492865 energy(sigma->0) = -383.48123471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8541331E-02 (-0.2367730E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1523923 magnetization
Broyden mixing:
rms(total) = 0.47850E-01 rms(broyden)= 0.47763E-01
rms(prec ) = 0.56569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.4037 2.4037 1.0714 1.0714 0.9687 0.9687 0.4398 0.4398 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20305.65199817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79878644
PAW double counting = 18972.44841388 -18828.02941166
entropy T*S EENTRO = 0.04809815
eigenvalues EBANDS = -2178.52010843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45584641 eV
energy without entropy = -383.50394457 energy(sigma->0) = -383.47187913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7999671E-03 (-0.1545310E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1510245 magnetization
Broyden mixing:
rms(total) = 0.40849E-01 rms(broyden)= 0.40696E-01
rms(prec ) = 0.50436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.6712 2.6712 1.1185 1.1185 1.0674 1.0674 0.7905 0.4654 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20312.51945356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88755664
PAW double counting = 18959.47702245 -18815.04563004
entropy T*S EENTRO = 0.05251444
eigenvalues EBANDS = -2171.75902967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45664638 eV
energy without entropy = -383.50916082 energy(sigma->0) = -383.47415119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2454602E-02 (-0.2351149E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1508577 magnetization
Broyden mixing:
rms(total) = 0.27899E-01 rms(broyden)= 0.27768E-01
rms(prec ) = 0.33419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
3.3063 2.5138 1.1326 1.1619 1.1619 1.0097 1.0097 0.5770 0.5770 0.3640
0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20325.18185914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03239198
PAW double counting = 18933.02607550 -18788.57227739
entropy T*S EENTRO = 0.05059026
eigenvalues EBANDS = -2159.26439556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45910098 eV
energy without entropy = -383.50969125 energy(sigma->0) = -383.47596440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6146821E-02 (-0.1520600E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1485003 magnetization
Broyden mixing:
rms(total) = 0.35290E-01 rms(broyden)= 0.35168E-01
rms(prec ) = 0.40778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
3.4950 2.4734 1.2070 1.1583 1.1583 1.0233 1.0233 0.6540 0.5072 0.5072
0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20333.13282729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13068061
PAW double counting = 18928.29963144 -18783.84103578
entropy T*S EENTRO = 0.04869972
eigenvalues EBANDS = -2151.42076986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46524780 eV
energy without entropy = -383.51394752 energy(sigma->0) = -383.48148104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3632824E-02 (-0.7817625E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1488733 magnetization
Broyden mixing:
rms(total) = 0.89964E-02 rms(broyden)= 0.88607E-02
rms(prec ) = 0.13023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
3.8530 2.4274 1.0914 1.0914 1.3164 1.2306 1.2306 1.0346 0.5861 0.5521
0.5521 0.3709 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20336.63475087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15845252
PAW double counting = 18925.71326613 -18781.25366762
entropy T*S EENTRO = 0.04944866
eigenvalues EBANDS = -2147.95200282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46888063 eV
energy without entropy = -383.51832929 energy(sigma->0) = -383.48536351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1210325E-01 (-0.2173584E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1487030 magnetization
Broyden mixing:
rms(total) = 0.12352E-01 rms(broyden)= 0.12319E-01
rms(prec ) = 0.14562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
4.9448 2.5636 2.3520 1.3638 1.0625 1.0625 1.0011 1.0011 0.9711 0.6189
0.5429 0.5429 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20343.13245228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19320034
PAW double counting = 18921.82779110 -18777.36677065
entropy T*S EENTRO = 0.04954290
eigenvalues EBANDS = -2141.50266865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48098387 eV
energy without entropy = -383.53052678 energy(sigma->0) = -383.49749818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9640003E-02 (-0.1408066E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1490877 magnetization
Broyden mixing:
rms(total) = 0.13846E-01 rms(broyden)= 0.13830E-01
rms(prec ) = 0.15375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
6.0040 2.6629 2.3699 1.2887 1.1289 1.1289 0.9827 0.9827 0.9110 0.9110
0.6355 0.5550 0.5550 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20347.90713387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19999033
PAW double counting = 18914.67482513 -18770.21148467
entropy T*S EENTRO = 0.05001479
eigenvalues EBANDS = -2136.74720895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49062388 eV
energy without entropy = -383.54063867 energy(sigma->0) = -383.50729548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3740848E-02 (-0.6050318E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1490202 magnetization
Broyden mixing:
rms(total) = 0.35432E-02 rms(broyden)= 0.34721E-02
rms(prec ) = 0.42728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
6.1129 2.6918 2.4821 1.2788 1.1802 1.1802 0.9963 0.9963 0.9018 0.9018
0.6663 0.6663 0.5486 0.5486 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20349.40470930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20397616
PAW double counting = 18914.36667049 -18769.90214874
entropy T*S EENTRO = 0.04957632
eigenvalues EBANDS = -2135.25810302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49436473 eV
energy without entropy = -383.54394104 energy(sigma->0) = -383.51089017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3709370E-02 (-0.1961216E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1486110 magnetization
Broyden mixing:
rms(total) = 0.47232E-02 rms(broyden)= 0.47208E-02
rms(prec ) = 0.55127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
6.6967 3.1212 2.4292 1.4167 1.4167 1.3711 1.0369 1.0369 0.9613 0.9613
0.8250 0.8250 0.6242 0.5547 0.5547 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20349.84794380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20308296
PAW double counting = 18920.04235728 -18775.57911340
entropy T*S EENTRO = 0.04972023
eigenvalues EBANDS = -2134.81655072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49807410 eV
energy without entropy = -383.54779433 energy(sigma->0) = -383.51464751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4812813E-02 (-0.2688837E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1483854 magnetization
Broyden mixing:
rms(total) = 0.18767E-02 rms(broyden)= 0.18694E-02
rms(prec ) = 0.22912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
7.3329 3.8241 2.3162 2.3162 1.4120 1.2281 0.9270 0.9270 0.9784 0.9784
1.0625 0.8765 0.8765 0.6301 0.5541 0.5541 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20350.54608601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19525775
PAW double counting = 18924.83762336 -18780.37413500
entropy T*S EENTRO = 0.04953780
eigenvalues EBANDS = -2134.11545817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50288691 eV
energy without entropy = -383.55242470 energy(sigma->0) = -383.51939951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2955167E-02 (-0.1873604E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1483147 magnetization
Broyden mixing:
rms(total) = 0.12724E-02 rms(broyden)= 0.12643E-02
rms(prec ) = 0.14534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
7.6303 4.1382 2.4482 2.4482 1.2977 1.2300 1.2300 0.9740 0.9740 0.9965
0.9965 0.9466 0.9466 0.7811 0.6302 0.5542 0.5542 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20350.86807098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18972348
PAW double counting = 18927.11201503 -18782.64807895
entropy T*S EENTRO = 0.04941744
eigenvalues EBANDS = -2133.79122146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50584207 eV
energy without entropy = -383.55525952 energy(sigma->0) = -383.52231456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7737899E-03 (-0.2521847E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1482732 magnetization
Broyden mixing:
rms(total) = 0.16783E-02 rms(broyden)= 0.16746E-02
rms(prec ) = 0.18612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
7.8718 4.4607 2.5586 2.5586 1.5416 1.5416 1.0374 1.0374 0.9356 0.9356
1.0790 1.0223 1.0223 0.8100 0.8100 0.5541 0.5541 0.3706 0.3706 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20350.93984787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18820429
PAW double counting = 18925.72748453 -18781.26337776
entropy T*S EENTRO = 0.04942009
eigenvalues EBANDS = -2133.71887250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50661586 eV
energy without entropy = -383.55603595 energy(sigma->0) = -383.52308923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5833698E-03 (-0.2563020E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1483619 magnetization
Broyden mixing:
rms(total) = 0.10773E-02 rms(broyden)= 0.10768E-02
rms(prec ) = 0.11866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
8.1116 4.7168 2.6225 2.6225 1.7097 1.7097 1.2802 0.9696 0.9696 1.0601
1.0601 1.0343 1.0343 0.8409 0.8409 0.7925 0.6289 0.5542 0.5542 0.3706
0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20350.97482949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18676699
PAW double counting = 18924.09542542 -18779.63118933
entropy T*S EENTRO = 0.04946706
eigenvalues EBANDS = -2133.68321327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50719923 eV
energy without entropy = -383.55666630 energy(sigma->0) = -383.52368826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2752513E-03 (-0.9632107E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1483896 magnetization
Broyden mixing:
rms(total) = 0.51257E-03 rms(broyden)= 0.50674E-03
rms(prec ) = 0.57087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
8.3524 5.0295 2.7197 2.7197 1.9516 1.4278 1.3576 1.0641 1.0641 1.1096
1.1096 0.9593 0.9593 0.8536 0.8536 0.8910 0.8346 0.3706 0.3706 0.5542
0.5542 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.02125423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18701589
PAW double counting = 18923.61107028 -18779.14697048
entropy T*S EENTRO = 0.04945981
eigenvalues EBANDS = -2133.63716912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50747449 eV
energy without entropy = -383.55693430 energy(sigma->0) = -383.52396109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1293908E-03 (-0.5403708E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1484079 magnetization
Broyden mixing:
rms(total) = 0.45518E-03 rms(broyden)= 0.45498E-03
rms(prec ) = 0.50287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
8.4408 5.3782 2.8852 2.4648 2.0310 1.5214 1.5214 1.0752 1.0752 0.9640
0.9640 1.0057 1.0057 1.0419 1.0419 0.3706 0.3706 0.5542 0.5542 0.8709
0.8709 0.8337 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.03595623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18685842
PAW double counting = 18923.59552797 -18779.13142164
entropy T*S EENTRO = 0.04945052
eigenvalues EBANDS = -2133.62243628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50760388 eV
energy without entropy = -383.55705440 energy(sigma->0) = -383.52408738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6285447E-04 (-0.2149916E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1483876 magnetization
Broyden mixing:
rms(total) = 0.36102E-03 rms(broyden)= 0.36034E-03
rms(prec ) = 0.40530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
8.4870 5.5695 3.0901 2.5221 1.8163 1.8163 1.1762 1.1762 1.2793 1.2793
0.9634 0.9634 1.0339 1.0339 0.9704 0.9704 0.3706 0.3706 0.5542 0.5542
0.8200 0.8200 0.7786 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.04495559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18703749
PAW double counting = 18923.96632259 -18779.50224938
entropy T*S EENTRO = 0.04947281
eigenvalues EBANDS = -2133.61366802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50766673 eV
energy without entropy = -383.55713954 energy(sigma->0) = -383.52415767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4452015E-04 (-0.1255907E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1483768 magnetization
Broyden mixing:
rms(total) = 0.23846E-03 rms(broyden)= 0.23827E-03
rms(prec ) = 0.26962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
8.6642 5.7647 3.3655 2.4932 2.0778 1.5671 1.5671 1.1739 1.1739 1.2932
1.2932 0.9540 0.9540 1.0130 1.0130 0.3706 0.3706 0.5542 0.5542 1.0141
1.0141 0.8436 0.8436 0.6292 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.04877328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18695038
PAW double counting = 18923.93869085 -18779.47459081
entropy T*S EENTRO = 0.04947410
eigenvalues EBANDS = -2133.60983585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50771125 eV
energy without entropy = -383.55718535 energy(sigma->0) = -383.52420262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4308944E-04 (-0.1180982E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1483730 magnetization
Broyden mixing:
rms(total) = 0.93739E-04 rms(broyden)= 0.93087E-04
rms(prec ) = 0.11082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.6644 6.3291 3.7096 2.5681 2.5681 1.7548 1.7548 1.2168 1.2168 1.1091
1.1091 0.9553 0.9553 0.9997 0.9997 0.3706 0.3706 0.5542 0.5542 1.0700
1.0700 1.0784 0.8533 0.8533 0.6292 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.05887985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18695357
PAW double counting = 18923.96043592 -18779.49632541
entropy T*S EENTRO = 0.04947083
eigenvalues EBANDS = -2133.59978276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50775434 eV
energy without entropy = -383.55722517 energy(sigma->0) = -383.52424462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2374143E-04 (-0.7732690E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1483687 magnetization
Broyden mixing:
rms(total) = 0.65876E-04 rms(broyden)= 0.65700E-04
rms(prec ) = 0.75491E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
8.7837 6.5522 4.2333 2.5955 2.5955 1.8979 1.4155 1.4155 1.4914 1.4914
1.1492 1.1492 0.9552 0.9552 0.9962 0.9962 1.0085 1.0085 0.3706 0.3706
0.5542 0.5542 0.9215 0.8302 0.8302 0.7785 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.06367734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18697513
PAW double counting = 18924.05640741 -18779.59232286
entropy T*S EENTRO = 0.04946954
eigenvalues EBANDS = -2133.59500332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50777808 eV
energy without entropy = -383.55724762 energy(sigma->0) = -383.52426793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9992256E-05 (-0.4213055E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1483687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.20866777
-Hartree energ DENC = -20351.06808736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18700413
PAW double counting = 18924.05339557 -18779.58930747
entropy T*S EENTRO = 0.04946621
eigenvalues EBANDS = -2133.59063253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50778807 eV
energy without entropy = -383.55725429 energy(sigma->0) = -383.52427681
--------------------------------------------------------------------------------------------------------
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 -57.5889 2 -57.4226 3 -57.9706 4 -57.6502 5 -57.5674
6 -58.0254 7 -93.0691 8 -93.5260 9 -93.0566 10 -92.7894
11 -92.7791 12 -93.1746 13 -93.5796 14 -93.1355 15 -92.8365
16 -92.8025 17 -79.3685 18 -79.7110 19 -80.4345 20 -80.2514
21 -79.5010 22 -79.8074 23 -80.4932 24 -80.3079 25 -71.9831
26 -72.2309 27 -72.2560 28 -71.9495 29 -72.1646 30 -72.3280
31 -41.7097 32 -41.6155 33 -43.4146 34 -41.2199 35 -41.1709
36 -41.2817 37 -41.7678 38 -41.8008 39 -41.7362 40 -44.7576
41 -44.6936 42 -39.7706 43 -39.7524 44 -39.7000 45 -39.7781
46 -39.7154 47 -39.8132 48 -42.9263 49 -42.9431 50 -42.9196
51 -42.9705 52 -41.7648 53 -41.6829 54 -43.5334 55 -41.3858
56 -41.3200 57 -41.4577 58 -41.8212 59 -41.8499 60 -41.7955
61 -44.8131 62 -44.7551 63 -39.9256 64 -39.8222 65 -39.8503
66 -39.8332 67 -39.7454 68 -39.8126 69 -42.9115 70 -42.9209
71 -43.0428 72 -43.0564
E-fermi : -5.1920 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0600 2.00000
2 -25.0119 2.00000
3 -24.5216 2.00000
4 -24.4561 2.00000
5 -24.1533 2.00000
6 -24.0606 2.00000
7 -23.6442 2.00000
8 -23.5282 2.00000
9 -20.5271 2.00000
10 -20.5158 2.00000
11 -20.3273 2.00000
12 -20.3246 2.00000
13 -19.5724 2.00000
14 -19.5437 2.00000
15 -17.2965 2.00000
16 -17.2314 2.00000
17 -16.8048 2.00000
18 -16.7030 2.00000
19 -16.3996 2.00000
20 -16.2781 2.00000
21 -13.7125 2.00000
22 -13.5970 2.00000
23 -13.3716 2.00000
24 -13.2346 2.00000
25 -12.8141 2.00000
26 -12.7729 2.00000
27 -12.5671 2.00000
28 -12.5150 2.00000
29 -12.2694 2.00000
30 -12.1413 2.00000
31 -11.7023 2.00000
32 -11.6278 2.00000
33 -11.4498 2.00000
34 -11.3560 2.00000
35 -11.3139 2.00000
36 -11.3065 2.00000
37 -10.5621 2.00000
38 -10.5221 2.00000
39 -10.2457 2.00000
40 -10.1801 2.00000
41 -10.0097 2.00000
42 -9.9272 2.00000
43 -9.8548 2.00000
44 -9.7873 2.00000
45 -9.6654 2.00000
46 -9.6342 2.00000
47 -9.5554 2.00000
48 -9.4966 2.00000
49 -9.4566 2.00000
50 -9.3919 2.00000
51 -9.2759 2.00000
52 -9.1732 2.00000
53 -9.1551 2.00000
54 -9.0989 2.00000
55 -9.0831 2.00000
56 -8.9495 2.00000
57 -8.8021 2.00000
58 -8.7227 2.00000
59 -8.6448 2.00000
60 -8.6307 2.00000
61 -8.4772 2.00000
62 -8.4490 2.00000
63 -8.2273 2.00000
64 -8.1907 2.00000
65 -8.1081 2.00000
66 -8.0775 2.00000
67 -7.9308 2.00000
68 -7.9307 2.00000
69 -7.8565 2.00000
70 -7.7955 2.00000
71 -7.5432 2.00000
72 -7.4723 2.00000
73 -7.4332 2.00000
74 -7.3544 2.00000
75 -7.1978 2.00000
76 -7.1080 2.00000
77 -7.0758 2.00000
78 -7.0414 2.00000
79 -6.8740 2.00000
80 -6.8589 2.00000
81 -6.7682 2.00000
82 -6.7357 2.00000
83 -6.7091 2.00000
84 -6.5672 2.00000
85 -6.0988 2.00000
86 -6.0441 2.00000
87 -5.9575 2.00000
88 -5.9003 2.00001
89 -5.4012 2.05860
90 -5.3854 2.04274
91 -5.3562 1.99052
92 -5.3287 1.90813
93 -0.8346 -0.00000
94 -0.7668 -0.00000
95 -0.3737 -0.00000
96 -0.3364 -0.00000
97 -0.2047 -0.00000
98 -0.1087 -0.00000
99 -0.0582 -0.00000
100 -0.0377 -0.00000
101 0.1429 0.00000
102 0.2417 0.00000
103 0.2851 0.00000
104 0.3364 0.00000
105 0.3767 0.00000
106 0.4067 0.00000
107 0.5147 0.00000
108 0.5235 0.00000
109 0.5459 0.00000
110 0.6035 0.00000
111 0.6384 0.00000
112 0.6619 0.00000
113 0.6745 0.00000
114 0.7004 0.00000
115 0.7511 0.00000
116 0.7658 0.00000
117 0.8007 0.00000
118 0.8175 0.00000
119 0.8321 0.00000
120 0.8463 0.00000
121 0.9061 0.00000
122 0.9205 0.00000
123 0.9231 0.00000
124 1.0392 0.00000
125 1.0506 0.00000
126 1.0822 0.00000
127 1.0978 0.00000
128 1.1120 0.00000
129 1.1468 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.48925 3707.69293 5241.01361 606.89810 -453.83804 1364.73337
Hartree 7036.81417 5837.03581 7477.22248 508.41721 -380.77462 1321.86414
E(xc) -723.84041 -724.07635 -723.89079 0.28517 -0.29523 -0.08288
Local -14074.13100-11533.69902-14685.25122 -1107.26833 812.87097 -2688.71979
n-local -65.34934 -63.00788 -64.65448 -0.13695 -0.34743 -1.66569
augment 10.97218 10.20968 10.06964 -0.35882 1.47088 -0.02991
Kinetic 2746.19971 2742.15928 2721.56777 -7.70949 20.84174 3.58364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0827068 -10.9227989 -11.1602417 0.1268918 -0.0717400 -0.3171186
in kB -1.9729402 -1.9444734 -1.9867429 0.0225892 -0.0127711 -0.0564534
external PRESSURE = -1.9680522 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
-----------------------------------------------------------------------------------------------
0.950E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 -.591E-04 -.141E-04 0.481E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.309E+00 -.306E+01 -.258E+00 -.441E-05 -.738E-04 -.196E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.243E+00 -.241E-04 0.289E-04 0.665E-05
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0.832E+02 -.549E+02 -.884E+02 -.803E+02 0.544E+02 0.871E+02 -.284E+01 0.586E+00 0.123E+01 0.155E-03 -.160E-04 0.138E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 0.426E-04 -.547E-04 0.750E-04
0.802E+02 0.545E+02 -.180E+01 -.823E+02 -.563E+02 0.180E+00 0.219E+01 0.183E+01 0.160E+01 -.379E-04 -.480E-04 -.929E-05
0.114E+03 0.231E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.142E+00 0.285E+01 -.161E+01 -.496E-04 0.262E-04 0.399E-04
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-.388E+02 -.872E+02 -.564E+02 0.367E+02 0.868E+02 0.590E+02 0.202E+01 0.368E+00 -.267E+01 0.854E-04 -.350E-04 -.137E-05
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0.575E+02 0.967E+02 0.862E+02 -.593E+02 -.972E+02 -.880E+02 0.178E+01 0.609E+00 0.179E+01 0.291E-03 -.168E-03 0.646E-04
0.806E+02 0.108E+03 -.100E+03 -.820E+02 -.108E+03 0.102E+03 0.153E+01 0.269E+00 -.138E+01 0.137E-03 -.698E-04 -.188E-03
-.911E+02 -.652E+02 0.260E+03 0.127E+03 0.624E+02 -.270E+03 -.360E+02 0.270E+01 0.104E+02 -.241E-04 -.738E-04 -.754E-04
0.689E+02 -.556E+02 -.104E+03 -.757E+02 0.527E+02 0.121E+03 0.683E+01 0.295E+01 -.176E+02 -.772E-04 -.673E-04 0.933E-04
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.882E+01 -.166E+01 -.107E-04 -.886E-04 -.994E-05
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.857E+01 0.132E-04 -.231E-04 0.101E-03
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-.141E+02 0.489E+02 -.588E+01 0.140E+02 -.506E+02 0.624E+01 0.134E+00 0.165E+01 -.343E+00 -.310E-03 -.196E-03 0.146E-03
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.112E+01 0.153E+02 -.312E+01 -.226E-04 -.722E-05 0.355E-04
-.478E+01 -.120E+03 0.631E+02 -.890E+01 0.120E+03 -.677E+02 0.137E+02 -.928E-01 0.464E+01 0.317E-03 -.993E-04 0.766E-04
-.324E+02 0.126E+03 0.619E+00 0.314E+02 -.127E+03 -.456E+00 0.966E+00 0.668E+00 -.380E+00 0.188E-03 -.244E-03 -.499E-05
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.166E-04 0.378E-05 0.218E-04
0.823E+01 -.737E+02 -.428E+02 -.709E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.174E-04 -.523E-05 0.195E-04
0.446E+02 -.463E+02 0.774E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.287E-05 -.125E-04 -.123E-04
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 0.316E-05 -.150E-04 -.457E-05
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.173E+01 0.327E+01 0.118E-04 -.168E-04 -.436E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.782E-05 0.444E-05 -.635E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.103E-04 0.686E-05 0.200E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.212E-05 -.175E-06 -.547E-05
0.635E+02 -.602E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.119E-05 -.137E-04 -.976E-05
0.112E+03 0.347E+00 -.449E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.267E-04 0.445E-05 0.107E-04
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0.700E+01 -.626E+02 -.270E+02 -.706E+01 0.651E+02 0.289E+02 0.647E-01 -.246E+01 -.190E+01 -.271E-04 0.671E-05 0.295E-04
-.154E+02 0.411E+02 -.855E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 0.311E-04 -.932E-04 0.317E-04
-.812E+01 0.226E+02 0.557E+02 0.824E+01 -.234E+02 -.587E+02 -.121E+00 0.730E+00 0.300E+01 -.251E-05 -.623E-04 -.663E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.204E+01 0.124E+01 0.189E-05 -.134E-04 0.697E-05
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.147E+01 -.124E+01 -.753E-05 -.183E-04 0.137E-04
0.853E+02 -.193E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 0.128E-04 -.473E-05 0.148E-04
-.193E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.139E-04 -.982E-05 -.281E-05
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.409E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 0.173E-03 0.632E-04 -.158E-03
-.343E+01 -.541E+02 -.595E+02 0.458E+01 0.573E+02 0.659E+02 -.117E+01 -.321E+01 -.633E+01 0.533E-04 0.928E-04 0.202E-03
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.908E+02 0.546E+00 -.108E+00 -.523E+01 0.255E-05 -.233E-05 0.124E-04
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.697E+01 -.490E+01 0.181E+01 0.842E+00 -.145E-05 -.125E-04 -.877E-05
-.356E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.215E-04 -.249E-04 -.132E-04
0.154E+02 -.369E+01 -.806E+02 -.154E+02 0.269E+01 0.860E+02 0.320E-01 0.998E+00 -.530E+01 0.168E-04 -.118E-04 0.593E-04
0.442E+02 0.251E+02 0.651E+01 -.475E+02 -.288E+02 -.885E+01 0.325E+01 0.365E+01 0.234E+01 0.406E-04 -.412E-04 0.345E-04
0.414E+02 -.642E+02 -.975E+01 -.435E+02 0.690E+02 0.897E+01 0.213E+01 -.481E+01 0.783E+00 0.176E-04 0.335E-04 0.326E-04
0.113E+02 -.817E+02 0.140E+02 -.115E+02 0.867E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 0.719E-05 -.315E-04 0.205E-04
0.449E+01 -.351E+02 -.734E+02 -.426E+01 0.357E+02 0.788E+02 -.229E+00 -.554E+00 -.532E+01 0.448E-05 -.126E-04 0.279E-04
0.623E+02 -.143E+02 -.395E+00 -.670E+02 0.120E+02 -.708E+00 0.473E+01 0.232E+01 0.111E+01 0.196E-04 -.629E-05 0.198E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.949E+02 -.916E+02 -.206E+01 -.626E+01 0.503E+01 0.118E-04 -.281E-04 -.187E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.963E+02 0.768E+02 -.347E+00 -.606E+01 -.569E+01 -.364E-05 -.620E-04 -.231E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.732E+00 0.155E+00 0.298E+01 0.486E-05 -.414E-04 0.168E-04
-.706E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.242E+01 0.836E+00 -.170E+01 -.199E-04 -.310E-04 -.267E-04
0.379E+02 0.429E+02 -.405E+00 -.405E+02 -.442E+02 0.139E+01 0.263E+01 0.133E+01 -.980E+00 0.615E-04 -.118E-04 0.454E-06
0.765E+01 0.869E+00 0.517E+02 -.818E+01 0.910E+00 -.542E+02 0.545E+00 -.179E+01 0.248E+01 0.532E-04 -.506E-04 0.302E-04
0.385E+02 -.323E+01 -.271E+02 -.408E+02 0.525E+01 0.273E+02 0.231E+01 -.202E+01 -.219E+00 0.402E-04 -.326E-04 -.131E-04
0.191E+02 0.565E+02 -.249E+02 -.202E+02 -.594E+02 0.253E+02 0.109E+01 0.286E+01 -.416E+00 0.370E-04 0.144E-04 -.560E-04
-.275E+02 -.580E+02 -.548E+02 0.288E+02 0.649E+02 0.564E+02 -.131E+01 -.688E+01 -.167E+01 -.264E-05 -.355E-04 -.380E-04
-.752E+02 0.572E+02 -.446E+02 0.809E+02 -.614E+02 0.461E+02 -.568E+01 0.417E+01 -.148E+01 -.210E-04 0.115E-04 -.596E-04
-.699E+02 0.115E+02 0.647E+02 0.751E+02 -.994E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.961E-04 -.271E-05 0.120E-03
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.392E-04 0.145E-03 -.682E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.591E+02 -.327E+02 0.192E-12 -.398E-12 0.497E-12 -.394E+02 0.591E+02 0.327E+02 0.130E-02 -.307E-02 0.242E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15192 10.57484 4.64754 0.006523 -0.001302 -0.010854
7.71148 7.97207 3.91515 0.012452 -0.018261 0.004865
3.80530 9.14935 3.16643 0.004393 0.002045 0.003461
19.65282 12.74104 7.54189 0.002916 0.031964 0.018239
16.75589 11.58813 7.56194 0.009716 0.017141 -0.020711
18.15505 15.48488 7.54109 -0.006812 -0.013440 -0.000004
7.76974 9.83544 4.02168 0.020149 -0.004545 -0.020197
4.75093 10.74428 3.43276 0.001727 -0.009013 0.006688
10.51592 10.81988 5.16166 -0.037702 -0.049386 -0.006934
13.18895 9.52837 5.17160 0.017595 -0.010388 0.017422
10.94692 8.47719 7.02817 -0.020975 -0.013304 -0.019908
18.46819 11.46505 6.82430 0.007286 -0.005412 0.005591
19.58288 14.47525 6.87086 -0.047373 -0.025360 -0.044386
19.37647 8.41300 6.76902 0.077339 0.025774 0.055861
17.43366 6.38269 5.71274 -0.043199 0.102775 0.051465
17.27502 7.30173 8.62989 0.120932 0.056959 0.333317
8.14832 10.49668 2.55403 0.004460 -0.008207 0.003663
8.97114 10.23943 5.08447 0.011164 0.010249 0.002472
5.48605 11.25934 2.01847 -0.003478 0.000958 -0.008986
3.69157 11.96745 3.83692 -0.002407 0.002920 0.004207
18.39868 11.63139 5.17966 -0.008838 0.007767 0.000104
19.06062 9.97056 7.18837 -0.002979 0.007354 -0.011478
19.45249 14.25974 5.21215 0.008354 0.018308 0.020699
21.00973 15.30302 7.10424 0.028123 0.000058 -0.014560
11.55774 9.56090 5.78531 -0.016779 0.000615 0.016935
10.07133 9.23171 8.30879 0.004635 -0.000645 0.003026
13.84835 11.12161 5.26475 0.020017 0.029726 -0.006298
18.01890 7.37062 7.04563 -0.009259 -0.077716 -0.217679
18.33625 7.67884 9.94376 -0.173641 -0.046056 -0.166464
18.48077 5.13153 5.15376 0.037131 -0.056097 -0.012322
5.80472 10.00200 5.52420 -0.007482 -0.001585 0.010962
6.38847 11.59094 5.00977 -0.001389 0.012096 0.001638
7.38324 10.89892 2.09188 -0.004118 0.001589 -0.003907
7.55719 7.51106 4.90205 -0.005450 -0.003929 0.009252
8.66315 7.59007 3.51398 -0.009998 0.010319 0.004061
6.90876 7.62904 3.24502 -0.008688 0.003763 -0.005894
3.01010 9.27391 2.41546 -0.001666 -0.000935 -0.000921
3.33935 8.79485 4.09951 -0.002754 0.000774 -0.005144
4.47821 8.35358 2.81216 -0.007149 0.002449 0.001642
4.93185 11.72251 1.37065 -0.004754 0.001918 -0.001094
2.84019 11.71969 4.22783 -0.003588 -0.002470 0.003808
11.00592 11.21797 3.81414 0.013488 0.013142 -0.020329
10.48060 11.99469 6.07638 0.001625 0.030511 0.024700
13.90995 8.48122 5.96114 -0.001322 -0.006691 -0.004049
13.25325 9.18256 3.72164 -0.003169 -0.011421 -0.029224
10.00157 7.49347 6.42377 0.015507 0.011362 0.002763
12.12975 7.79105 7.61699 0.010301 -0.000212 0.002446
9.12324 9.56208 8.14468 -0.012688 -0.003953 -0.010162
10.55087 9.84032 8.96821 0.004087 0.008254 0.009496
14.53520 11.42249 4.57664 -0.000253 -0.010450 -0.016040
14.02368 11.56723 6.16239 -0.016229 -0.005748 0.006403
19.52950 12.77304 8.63853 0.002319 -0.004070 -0.009010
20.67513 12.36737 7.35572 0.013880 -0.003601 -0.005709
18.76910 12.47823 4.85165 -0.005679 -0.009493 0.006829
16.75964 11.38979 8.64313 -0.001110 -0.001540 0.035163
16.09557 10.84908 7.08403 -0.001449 -0.014822 0.005585
16.32253 12.58719 7.39745 0.002562 -0.005395 0.004672
18.13209 16.49291 7.09943 0.002123 0.006627 0.000612
18.21632 15.59488 8.63526 -0.001253 0.006504 0.000093
17.19288 15.00129 7.31272 0.010084 0.005713 0.004246
19.69430 15.00797 4.64304 -0.002920 -0.014819 0.010343
21.02117 16.00307 7.77361 0.000796 0.020528 0.016892
19.72400 8.31192 5.31841 -0.009848 -0.003944 -0.003420
20.55372 8.00554 7.59241 -0.019996 0.007823 -0.020731
16.17837 5.74603 6.20659 0.010947 0.006670 0.001644
17.18607 7.24255 4.51998 0.010087 -0.007554 0.020410
16.16187 8.29045 8.73327 -0.018537 -0.001945 -0.006327
16.76228 5.91376 8.81542 -0.004262 -0.011401 -0.012674
18.53104 8.65111 10.16763 0.009644 0.007196 0.000702
19.14527 7.09589 10.14065 0.030250 -0.005847 0.005037
19.21952 5.35246 4.49058 0.004409 0.003733 -0.014777
18.76760 4.37588 5.77211 -0.007826 -0.004631 -0.007223
-----------------------------------------------------------------------------------
total drift: -0.014839 -0.017835 0.025784
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5077880745 eV
energy without entropy= -383.5572542868 energy(sigma->0) = -383.52427681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.948
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.213
28 0.975 2.198 0.006 3.178
29 0.961 2.237 0.014 3.212
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 712.400
User time (sec): 636.857
System time (sec): 75.544
Elapsed time (sec): 714.766
Maximum memory used (kb): 1304368.
Average memory used (kb): N/A
Minor page faults: 392032
Major page faults: 0
Voluntary context switches: 12550