iterations/neb0_image02_iter29_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:14:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 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 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.134- 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 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 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)
0.205118900 0.528757410 0.309813570
0.257038970 0.398515330 0.261114800
0.126835660 0.457485110 0.211126400
0.655141820 0.637180660 0.502786790
0.558572660 0.579402130 0.504314100
0.605148430 0.774264150 0.502742720
0.259024460 0.491693310 0.268029460
0.158379820 0.537200630 0.228893690
0.350511600 0.540942690 0.344155740
0.439664040 0.476410310 0.344740090
0.364906710 0.423844610 0.468588860
0.615639490 0.573311760 0.455050680
0.652713380 0.723823520 0.457965620
0.645977690 0.420686940 0.451311900
0.581070200 0.319255720 0.380797460
0.575915400 0.365056160 0.575739450
0.271622370 0.524700190 0.170154680
0.299023890 0.511971950 0.338943810
0.182817860 0.562922390 0.134491330
0.123054700 0.598346930 0.255939850
0.613158920 0.581611770 0.345410220
0.635409340 0.498574200 0.479227230
0.648411180 0.712996090 0.347481410
0.700312780 0.765231150 0.473482420
0.385273360 0.478058070 0.385814860
0.335701570 0.461553460 0.553980920
0.461642590 0.556122700 0.350837290
0.600650160 0.368488230 0.469516120
0.611185610 0.383954280 0.662552080
0.615975040 0.256461080 0.343381370
0.193483470 0.500153380 0.368291650
0.212960090 0.579612800 0.333926080
0.246130810 0.544937120 0.139415860
0.251870000 0.375469270 0.326921220
0.288764570 0.379510620 0.234332640
0.230268290 0.381514950 0.216343370
0.100341290 0.463715300 0.161035130
0.111274220 0.439750280 0.273282720
0.149236830 0.417672600 0.187511440
0.164337550 0.586154680 0.091392130
0.094667590 0.585932420 0.281952460
0.366926680 0.560993910 0.254253720
0.349365280 0.599832700 0.405235930
0.463662290 0.423940990 0.397340610
0.441755700 0.459002460 0.247926640
0.333457210 0.374696470 0.428218590
0.404380350 0.389556800 0.507783790
0.304086960 0.478016340 0.542860900
0.351663110 0.492063860 0.597898100
0.484563380 0.571022130 0.304928090
0.467351820 0.578349780 0.410791290
0.651009520 0.638650100 0.575875400
0.689217500 0.618462160 0.490286960
0.625591190 0.623858430 0.323480150
0.558631840 0.569576280 0.576482430
0.536604720 0.542339940 0.472486100
0.544083470 0.629307250 0.493231370
0.604405480 0.824669270 0.473299340
0.607197320 0.779820440 0.575674920
0.573077040 0.750117240 0.487561180
0.656485850 0.750362210 0.309523720
0.700682160 0.800197160 0.518217520
0.657458150 0.415615960 0.354596670
0.685154610 0.400312210 0.506208500
0.539290290 0.287414450 0.413812300
0.572897820 0.362186860 0.301348960
0.538688830 0.414392810 0.582291640
0.558801010 0.295623400 0.587676440
0.617639390 0.432567320 0.677815750
0.638178310 0.354803480 0.676083130
0.640619020 0.267604560 0.299206730
0.625518260 0.218699600 0.384621660
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)
0.20511890 0.52875741 0.30981357
0.25703897 0.39851533 0.26111480
0.12683566 0.45748511 0.21112640
0.65514182 0.63718066 0.50278679
0.55857266 0.57940213 0.50431410
0.60514843 0.77426415 0.50274272
0.25902446 0.49169331 0.26802946
0.15837982 0.53720063 0.22889369
0.35051160 0.54094269 0.34415574
0.43966404 0.47641031 0.34474009
0.36490671 0.42384461 0.46858886
0.61563949 0.57331176 0.45505068
0.65271338 0.72382352 0.45796562
0.64597769 0.42068694 0.45131190
0.58107020 0.31925572 0.38079746
0.57591540 0.36505616 0.57573945
0.27162237 0.52470019 0.17015468
0.29902389 0.51197195 0.33894381
0.18281786 0.56292239 0.13449133
0.12305470 0.59834693 0.25593985
0.61315892 0.58161177 0.34541022
0.63540934 0.49857420 0.47922723
0.64841118 0.71299609 0.34748141
0.70031278 0.76523115 0.47348242
0.38527336 0.47805807 0.38581486
0.33570157 0.46155346 0.55398092
0.46164259 0.55612270 0.35083729
0.60065016 0.36848823 0.46951612
0.61118561 0.38395428 0.66255208
0.61597504 0.25646108 0.34338137
0.19348347 0.50015338 0.36829165
0.21296009 0.57961280 0.33392608
0.24613081 0.54493712 0.13941586
0.25187000 0.37546927 0.32692122
0.28876457 0.37951062 0.23433264
0.23026829 0.38151495 0.21634337
0.10034129 0.46371530 0.16103513
0.11127422 0.43975028 0.27328272
0.14923683 0.41767260 0.18751144
0.16433755 0.58615468 0.09139213
0.09466759 0.58593242 0.28195246
0.36692668 0.56099391 0.25425372
0.34936528 0.59983270 0.40523593
0.46366229 0.42394099 0.39734061
0.44175570 0.45900246 0.24792664
0.33345721 0.37469647 0.42821859
0.40438035 0.38955680 0.50778379
0.30408696 0.47801634 0.54286090
0.35166311 0.49206386 0.59789810
0.48456338 0.57102213 0.30492809
0.46735182 0.57834978 0.41079129
0.65100952 0.63865010 0.57587540
0.68921750 0.61846216 0.49028696
0.62559119 0.62385843 0.32348015
0.55863184 0.56957628 0.57648243
0.53660472 0.54233994 0.47248610
0.54408347 0.62930725 0.49323137
0.60440548 0.82466927 0.47329934
0.60719732 0.77982044 0.57567492
0.57307704 0.75011724 0.48756118
0.65648585 0.75036221 0.30952372
0.70068216 0.80019716 0.51821752
0.65745815 0.41561596 0.35459667
0.68515461 0.40031221 0.50620850
0.53929029 0.28741445 0.41381230
0.57289782 0.36218686 0.30134896
0.53868883 0.41439281 0.58229164
0.55880101 0.29562340 0.58767644
0.61763939 0.43256732 0.67781575
0.63817831 0.35480348 0.67608313
0.64061902 0.26760456 0.29920673
0.62551826 0.21869960 0.38462166
position of ions in cartesian coordinates (Angst):
6.15356700 10.57514820 4.64720355
7.71116910 7.97030660 3.91672200
3.80506980 9.14970220 3.16689600
19.65425460 12.74361320 7.54180185
16.75717980 11.58804260 7.56471150
18.15445290 15.48528300 7.54114080
7.77073380 9.83386620 4.02044190
4.75139460 10.74401260 3.43340535
10.51534800 10.81885380 5.16233610
13.18992120 9.52820620 5.17110135
10.94720130 8.47689220 7.02883290
18.46918470 11.46623520 6.82576020
19.58140140 14.47647040 6.86948430
19.37933070 8.41373880 6.76967850
17.43210600 6.38511440 5.71196190
17.27746200 7.30112320 8.63609175
8.14867110 10.49400380 2.55232020
8.97071670 10.23943900 5.08415715
5.48453580 11.25844780 2.01736995
3.69164100 11.96693860 3.83909775
18.39476760 11.63223540 5.18115330
19.06228020 9.97148400 7.18840845
19.45233540 14.25992180 5.21222115
21.00938340 15.30462300 7.10223630
11.55820080 9.56116140 5.78722290
10.07104710 9.23106920 8.30971380
13.84927770 11.12245400 5.26255935
18.01950480 7.36976460 7.04274180
18.33556830 7.67908560 9.93828120
18.47925120 5.12922160 5.15072055
5.80450410 10.00306760 5.52437475
6.38880270 11.59225600 5.00889120
7.38392430 10.89874240 2.09123790
7.55610000 7.50938540 4.90381830
8.66293710 7.59021240 3.51498960
6.90804870 7.63029900 3.24515055
3.01023870 9.27430600 2.41552695
3.33822660 8.79500560 4.09924080
4.47710490 8.35345200 2.81267160
4.93012650 11.72309360 1.37088195
2.84002770 11.71864840 4.22928690
11.00780040 11.21987820 3.81380580
10.48095840 11.99665400 6.07853895
13.90986870 8.47881980 5.96010915
13.25267100 9.18004920 3.71889960
10.00371630 7.49392940 6.42327885
12.13141050 7.79113600 7.61675685
9.12260880 9.56032680 8.14291350
10.54989330 9.84127720 8.96847150
14.53690140 11.42044260 4.57392135
14.02055460 11.56699560 6.16186935
19.53028560 12.77300200 8.63813100
20.67652500 12.36924320 7.35430440
18.76773570 12.47716860 4.85220225
16.75895520 11.39152560 8.64723645
16.09814160 10.84679880 7.08729150
16.32250410 12.58614500 7.39847055
18.13216440 16.49338540 7.09949010
18.21591960 15.59640880 8.63512380
17.19231120 15.00234480 7.31341770
19.69457550 15.00724420 4.64285580
21.02046480 16.00394320 7.77326280
19.72374450 8.31231920 5.31895005
20.55463830 8.00624420 7.59312750
16.17870870 5.74828900 6.20718450
17.18693460 7.24373720 4.52023440
16.16066490 8.28785620 8.73437460
16.76403030 5.91246800 8.81514660
18.52918170 8.65134640 10.16723625
19.14534930 7.09606960 10.14124695
19.21857060 5.35209120 4.48810095
18.76554780 4.37399200 5.76932490
--------------------------------------------------------------------------------------------------------
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 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447882E+04 (-0.4419212E+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 = 13990.78934888
-Hartree energ DENC = -19509.46800936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76455953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00779661
eigenvalues EBANDS = -1103.06124643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.88240142 eV
energy without entropy = 1447.87460481 energy(sigma->0) = 1447.87980255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223506E+04 (-0.1146859E+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 = 13990.78934888
-Hartree energ DENC = -19509.46800936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76455953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05661376
eigenvalues EBANDS = -2326.61560236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.37686264 eV
energy without entropy = 224.32024888 energy(sigma->0) = 224.35799138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872368E+03 (-0.5841051E+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 = 13990.78934888
-Hartree energ DENC = -19509.46800936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76455953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03508017
eigenvalues EBANDS = -2913.83089921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85996780 eV
energy without entropy = -362.89504798 energy(sigma->0) = -362.87166119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7058949E+02 (-0.7035153E+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 = 13990.78934888
-Hartree energ DENC = -19509.46800936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76455953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924963
eigenvalues EBANDS = -2984.42455428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44945342 eV
energy without entropy = -433.48870305 energy(sigma->0) = -433.46253663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583935E+01 (-0.1581341E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2853709 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -19509.46800936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76455953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941252
eigenvalues EBANDS = -2986.00865229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03338853 eV
energy without entropy = -435.07280105 energy(sigma->0) = -435.04652604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594690E+02 (-0.1479987E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3911097 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -19938.13283582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06985230
PAW double counting = 10120.75103575 -9975.25814610
entropy T*S EENTRO = 0.05102890
eigenvalues EBANDS = -2531.59847842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08648892 eV
energy without entropy = -389.13751782 energy(sigma->0) = -389.10349855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463573E+01 (-0.1352306E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1001757 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20080.89275110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27424531
PAW double counting = 15009.12196731 -14864.34912283
entropy T*S EENTRO = 0.03015772
eigenvalues EBANDS = -2392.83846649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62291561 eV
energy without entropy = -385.65307333 energy(sigma->0) = -385.63296818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478607E+01 (-0.2073968E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1951492 magnetization
Broyden mixing:
rms(total) = 0.43217E+00 rms(broyden)= 0.43209E+00
rms(prec ) = 0.45166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2676 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20154.26820893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27281325
PAW double counting = 17232.70883435 -17088.14684605
entropy T*S EENTRO = 0.04672618
eigenvalues EBANDS = -2321.78868161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14430832 eV
energy without entropy = -384.19103451 energy(sigma->0) = -384.15988372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5389282E+00 (-0.1569042E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1677355 magnetization
Broyden mixing:
rms(total) = 0.13942E+00 rms(broyden)= 0.13925E+00
rms(prec ) = 0.15852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.2849 1.1012 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20236.59157866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44695969
PAW double counting = 18908.46388793 -18764.20734033
entropy T*S EENTRO = 0.03131197
eigenvalues EBANDS = -2242.77967525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60538016 eV
energy without entropy = -383.63669214 energy(sigma->0) = -383.61581749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5735090E-01 (-0.4867536E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1602919 magnetization
Broyden mixing:
rms(total) = 0.10062E+00 rms(broyden)= 0.10045E+00
rms(prec ) = 0.11725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.3108 1.1099 1.0147 0.7869 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20253.13218812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87493571
PAW double counting = 18969.99935422 -18825.71324014
entropy T*S EENTRO = 0.02849630
eigenvalues EBANDS = -2226.63644171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54802927 eV
energy without entropy = -383.57652556 energy(sigma->0) = -383.55752803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4215877E-01 (-0.1046916E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1554904 magnetization
Broyden mixing:
rms(total) = 0.80614E-01 rms(broyden)= 0.80517E-01
rms(prec ) = 0.96998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2514 1.3141 1.0862 1.0862 0.9001 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20263.09605629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10710063
PAW double counting = 19001.77995817 -18857.46943682
entropy T*S EENTRO = 0.04801543
eigenvalues EBANDS = -2216.90650610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50587050 eV
energy without entropy = -383.55388593 energy(sigma->0) = -383.52187564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1256272E-01 (-0.9654642E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1585748 magnetization
Broyden mixing:
rms(total) = 0.11050E+00 rms(broyden)= 0.11020E+00
rms(prec ) = 0.12474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.0731 1.8787 1.0627 1.0627 0.7413 0.7413 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20277.59867874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33042190
PAW double counting = 18983.66657521 -18839.30067692
entropy T*S EENTRO = 0.05528028
eigenvalues EBANDS = -2202.67728401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49330778 eV
energy without entropy = -383.54858806 energy(sigma->0) = -383.51173454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1913700E-01 (-0.2583381E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1534974 magnetization
Broyden mixing:
rms(total) = 0.82496E-01 rms(broyden)= 0.82082E-01
rms(prec ) = 0.96486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.0676 2.0676 1.0496 1.0496 0.8913 0.8913 0.3625 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20286.58200531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49645210
PAW double counting = 18973.66043255 -18829.27256321
entropy T*S EENTRO = 0.05639416
eigenvalues EBANDS = -2193.86393555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47417078 eV
energy without entropy = -383.53056494 energy(sigma->0) = -383.49296883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1165539E-01 (-0.9703088E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1504215 magnetization
Broyden mixing:
rms(total) = 0.51007E-01 rms(broyden)= 0.50678E-01
rms(prec ) = 0.62480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.3564 2.3564 1.1007 1.1007 0.8582 0.7593 0.7593 0.3231 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20295.58905776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64805946
PAW double counting = 18966.25854184 -18821.85148698
entropy T*S EENTRO = 0.04937429
eigenvalues EBANDS = -2185.00900072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46251539 eV
energy without entropy = -383.51188968 energy(sigma->0) = -383.47897349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3965620E-02 (-0.2760854E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1512718 magnetization
Broyden mixing:
rms(total) = 0.38668E-01 rms(broyden)= 0.38518E-01
rms(prec ) = 0.46844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.8027 2.6633 1.1164 1.1164 0.9927 0.8707 0.8707 0.5945 0.3157 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20307.69824946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82728002
PAW double counting = 18951.58756631 -18807.15227815
entropy T*S EENTRO = 0.05094828
eigenvalues EBANDS = -2173.10487125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45854977 eV
energy without entropy = -383.50949805 energy(sigma->0) = -383.47553253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8188434E-03 (-0.8514986E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1494585 magnetization
Broyden mixing:
rms(total) = 0.26260E-01 rms(broyden)= 0.26236E-01
rms(prec ) = 0.31942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
3.2560 2.5166 0.9650 0.9650 1.1749 1.1749 1.1071 0.6759 0.5353 0.3199
0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20321.83031738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01970704
PAW double counting = 18932.12591874 -18787.66825588
entropy T*S EENTRO = 0.04900526
eigenvalues EBANDS = -2159.18648088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45936862 eV
energy without entropy = -383.50837388 energy(sigma->0) = -383.47570370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8237389E-02 (-0.5511148E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1487431 magnetization
Broyden mixing:
rms(total) = 0.25963E-01 rms(broyden)= 0.25939E-01
rms(prec ) = 0.30022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
3.7786 2.5034 1.6798 1.1213 1.1213 0.9484 0.9484 0.8472 0.8472 0.4524
0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20329.45161692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08916820
PAW double counting = 18920.89777789 -18776.43627984
entropy T*S EENTRO = 0.05057476
eigenvalues EBANDS = -2151.64828458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46760601 eV
energy without entropy = -383.51818077 energy(sigma->0) = -383.48446426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1203477E-01 (-0.3665362E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1476124 magnetization
Broyden mixing:
rms(total) = 0.14188E-01 rms(broyden)= 0.14036E-01
rms(prec ) = 0.16518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
4.3341 2.4635 2.0547 1.2709 0.9941 0.9941 1.0449 1.0449 0.7839 0.7839
0.4541 0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20338.06369719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14128694
PAW double counting = 18906.21174601 -18761.74650712
entropy T*S EENTRO = 0.04988290
eigenvalues EBANDS = -2143.10340680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47964077 eV
energy without entropy = -383.52952367 energy(sigma->0) = -383.49626841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8114020E-02 (-0.2279719E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1474181 magnetization
Broyden mixing:
rms(total) = 0.16539E-01 rms(broyden)= 0.16527E-01
rms(prec ) = 0.18267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
4.6735 2.5095 2.2065 1.3728 1.0340 1.0340 1.0980 1.0980 0.7705 0.7705
0.6790 0.4607 0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20342.20068433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16174533
PAW double counting = 18905.02263120 -18760.55585687
entropy T*S EENTRO = 0.04954229
eigenvalues EBANDS = -2138.99618688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48775479 eV
energy without entropy = -383.53729708 energy(sigma->0) = -383.50426889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5531209E-02 (-0.5143088E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1475208 magnetization
Broyden mixing:
rms(total) = 0.11535E-01 rms(broyden)= 0.11528E-01
rms(prec ) = 0.13003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
5.4999 2.5501 2.5501 1.5408 1.1861 1.1861 1.0472 1.0472 0.8214 0.8214
0.7926 0.7926 0.3177 0.3177 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20344.07956447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16263225
PAW double counting = 18907.16493961 -18762.69756689
entropy T*S EENTRO = 0.04963265
eigenvalues EBANDS = -2137.12441363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49328600 eV
energy without entropy = -383.54291865 energy(sigma->0) = -383.50983022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7004764E-02 (-0.1009106E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1476998 magnetization
Broyden mixing:
rms(total) = 0.56684E-02 rms(broyden)= 0.55936E-02
rms(prec ) = 0.65482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
6.4634 2.9212 2.3721 1.8187 1.2449 1.2449 1.0642 1.0642 0.8150 0.8150
0.8398 0.6877 0.6877 0.3177 0.3177 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20346.22458054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16405736
PAW double counting = 18913.09054461 -18768.62261846
entropy T*S EENTRO = 0.05019982
eigenvalues EBANDS = -2134.98894803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50029076 eV
energy without entropy = -383.55049058 energy(sigma->0) = -383.51702404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3731498E-02 (-0.2406797E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1477612 magnetization
Broyden mixing:
rms(total) = 0.48985E-02 rms(broyden)= 0.48973E-02
rms(prec ) = 0.55236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
6.6803 3.0573 2.4420 1.4161 1.4161 1.3098 1.0358 1.0358 0.8470 0.8470
0.8652 0.8652 0.6704 0.6704 0.3177 0.3177 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.09264984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15975241
PAW double counting = 18913.77973754 -18769.31122537
entropy T*S EENTRO = 0.05007349
eigenvalues EBANDS = -2134.12076498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50402226 eV
energy without entropy = -383.55409576 energy(sigma->0) = -383.52071343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1567200E-02 (-0.8009059E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1476919 magnetization
Broyden mixing:
rms(total) = 0.36489E-02 rms(broyden)= 0.36480E-02
rms(prec ) = 0.41752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
7.0923 3.1990 2.3581 1.8875 1.8875 1.1902 1.0659 1.0659 0.9238 0.9238
0.8151 0.7911 0.7911 0.7820 0.7820 0.3177 0.3177 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.30947147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15851039
PAW double counting = 18914.65503079 -18770.18680547
entropy T*S EENTRO = 0.04994650
eigenvalues EBANDS = -2133.90385469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50558946 eV
energy without entropy = -383.55553596 energy(sigma->0) = -383.52223830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2710645E-02 (-0.1706170E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1476430 magnetization
Broyden mixing:
rms(total) = 0.19680E-02 rms(broyden)= 0.19496E-02
rms(prec ) = 0.22437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
7.5325 3.4884 2.2521 2.2521 2.1119 1.1777 1.1777 0.9789 0.9789 0.8575
0.8575 0.7963 0.7963 0.9037 0.7714 0.7714 0.3177 0.3177 0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.56173657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15294727
PAW double counting = 18914.53261526 -18770.06399728
entropy T*S EENTRO = 0.04970830
eigenvalues EBANDS = -2133.64889157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50830011 eV
energy without entropy = -383.55800841 energy(sigma->0) = -383.52486954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1350315E-02 (-0.5657700E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1475312 magnetization
Broyden mixing:
rms(total) = 0.17688E-02 rms(broyden)= 0.17660E-02
rms(prec ) = 0.19960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
7.6879 3.8174 2.4450 2.4450 1.7705 1.1501 1.1501 1.1723 1.0051 1.0051
0.8302 0.8302 0.9343 0.9343 0.8893 0.7305 0.7305 0.3177 0.3177 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.71714251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15127191
PAW double counting = 18914.99952092 -18770.53090961
entropy T*S EENTRO = 0.04975857
eigenvalues EBANDS = -2133.49320418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50965042 eV
energy without entropy = -383.55940899 energy(sigma->0) = -383.52623661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6718998E-03 (-0.3552433E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1474947 magnetization
Broyden mixing:
rms(total) = 0.78114E-03 rms(broyden)= 0.77865E-03
rms(prec ) = 0.90898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
8.0244 4.5470 2.5342 2.5342 1.6154 1.6154 1.1205 1.1205 1.1111 1.1111
1.0846 0.8381 0.8381 0.8302 0.8354 0.8354 0.7539 0.7539 0.3177 0.3177
0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.76998982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15033403
PAW double counting = 18915.32976318 -18770.86128923
entropy T*S EENTRO = 0.04984575
eigenvalues EBANDS = -2133.44004071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51032232 eV
energy without entropy = -383.56016807 energy(sigma->0) = -383.52693757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4004175E-03 (-0.1345820E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1474915 magnetization
Broyden mixing:
rms(total) = 0.49057E-03 rms(broyden)= 0.48828E-03
rms(prec ) = 0.56923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
8.1775 4.8895 2.6203 2.6203 1.8635 1.8635 1.1612 1.1612 1.1026 1.1026
0.9920 0.9920 1.0194 0.8250 0.8250 0.7846 0.7846 0.7380 0.7380 0.3177
0.3177 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.79979395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14952331
PAW double counting = 18915.51853174 -18771.05011793
entropy T*S EENTRO = 0.04983434
eigenvalues EBANDS = -2133.40975472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51072274 eV
energy without entropy = -383.56055708 energy(sigma->0) = -383.52733418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1854153E-03 (-0.5690010E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1475025 magnetization
Broyden mixing:
rms(total) = 0.51683E-03 rms(broyden)= 0.51663E-03
rms(prec ) = 0.58067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
8.3865 5.3151 2.6591 2.6591 1.7908 1.7908 1.1829 1.1829 1.2093 1.2093
1.1974 1.0533 1.0533 0.8331 0.8331 0.8146 0.8274 0.8274 0.7490 0.7490
0.3177 0.3177 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.81544279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14934210
PAW double counting = 18915.30803095 -18770.83950591
entropy T*S EENTRO = 0.04983822
eigenvalues EBANDS = -2133.39422520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51090815 eV
energy without entropy = -383.56074638 energy(sigma->0) = -383.52752089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1362893E-03 (-0.3974865E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1474972 magnetization
Broyden mixing:
rms(total) = 0.25215E-03 rms(broyden)= 0.24887E-03
rms(prec ) = 0.29095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
8.5670 5.5487 2.9277 2.5258 2.1759 1.7613 1.7613 1.1961 1.1961 1.0275
1.0275 1.1348 1.1348 1.0491 0.8337 0.8337 0.8382 0.8077 0.8077 0.7466
0.7466 0.3177 0.3177 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.82528669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14911288
PAW double counting = 18914.92122949 -18770.45278077
entropy T*S EENTRO = 0.04983696
eigenvalues EBANDS = -2133.38421079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51104444 eV
energy without entropy = -383.56088140 energy(sigma->0) = -383.52765676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7452162E-04 (-0.2921300E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1474959 magnetization
Broyden mixing:
rms(total) = 0.38588E-03 rms(broyden)= 0.38537E-03
rms(prec ) = 0.41980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
8.5961 5.8398 3.1934 2.7511 2.3261 1.9245 1.9245 1.1855 1.1855 1.0453
1.0453 0.3177 0.3177 1.1435 1.1435 0.4596 0.8356 0.8356 1.0172 0.7500
0.7500 0.8869 0.8869 0.8143 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.84314697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14929592
PAW double counting = 18914.84018197 -18770.37177640
entropy T*S EENTRO = 0.04984122
eigenvalues EBANDS = -2133.36656919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51111897 eV
energy without entropy = -383.56096019 energy(sigma->0) = -383.52773271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4070724E-04 (-0.1561819E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1475002 magnetization
Broyden mixing:
rms(total) = 0.84983E-04 rms(broyden)= 0.82183E-04
rms(prec ) = 0.97156E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
8.6445 6.3092 3.6209 2.6872 2.4528 1.7615 1.7615 1.4204 1.1674 1.1674
1.0522 1.0522 0.3177 0.3177 1.1435 1.1435 0.8340 0.8340 0.9741 0.9741
0.4596 0.7481 0.7481 0.8174 0.8174 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.85352047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14934106
PAW double counting = 18914.84690060 -18770.37851115
entropy T*S EENTRO = 0.04983768
eigenvalues EBANDS = -2133.35626188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51115967 eV
energy without entropy = -383.56099735 energy(sigma->0) = -383.52777223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1331445E-04 (-0.9354186E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1475024 magnetization
Broyden mixing:
rms(total) = 0.14182E-03 rms(broyden)= 0.14142E-03
rms(prec ) = 0.15573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
8.7411 6.5086 4.0624 2.5852 2.4613 1.8961 1.8961 1.1785 1.1785 1.3165
1.2428 1.2428 1.0094 1.0094 1.0242 1.0242 0.3177 0.3177 0.8306 0.8306
0.4596 0.7490 0.7490 0.9894 0.8260 0.8260 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.85678027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14933490
PAW double counting = 18914.86779648 -18770.39940480
entropy T*S EENTRO = 0.04984046
eigenvalues EBANDS = -2133.35301423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51117299 eV
energy without entropy = -383.56101345 energy(sigma->0) = -383.52778647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8797031E-05 (-0.4083600E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1475024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.78934888
-Hartree energ DENC = -20347.86008707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14935986
PAW double counting = 18914.82845198 -18770.36004082
entropy T*S EENTRO = 0.04984182
eigenvalues EBANDS = -2133.34976203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51118178 eV
energy without entropy = -383.56102361 energy(sigma->0) = -383.52779572
--------------------------------------------------------------------------------------------------------
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 -57.5894 2 -57.4276 3 -57.9685 4 -57.6509 5 -57.5671
6 -58.0267 7 -93.0721 8 -93.5253 9 -93.0594 10 -92.7934
11 -92.7759 12 -93.1763 13 -93.5780 14 -93.1350 15 -92.8304
16 -92.7935 17 -79.3749 18 -79.7157 19 -80.4313 20 -80.2483
21 -79.5033 22 -79.8074 23 -80.5001 24 -80.3003 25 -71.9812
26 -72.2294 27 -72.2540 28 -71.9399 29 -72.1643 30 -72.3345
31 -41.7042 32 -41.6104 33 -43.4175 34 -41.2230 35 -41.1786
36 -41.2841 37 -41.7663 38 -41.8004 39 -41.7363 40 -44.7556
41 -44.6903 42 -39.7569 43 -39.7323 44 -39.6961 45 -39.7652
46 -39.7219 47 -39.8064 48 -42.9207 49 -42.9400 50 -42.9181
51 -42.9660 52 -41.7679 53 -41.6806 54 -43.5408 55 -41.3763
56 -41.3138 57 -41.4560 58 -41.8226 59 -41.8525 60 -41.8010
61 -44.8245 62 -44.7407 63 -39.9260 64 -39.8388 65 -39.8516
66 -39.8409 67 -39.7397 68 -39.8055 69 -42.9119 70 -42.9119
71 -43.0388 72 -43.0601
E-fermi : -5.1893 XC(G=0): -1.0367 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0643 2.00000
2 -25.0070 2.00000
3 -24.5167 2.00000
4 -24.4523 2.00000
5 -24.1545 2.00000
6 -24.0653 2.00000
7 -23.6453 2.00000
8 -23.5337 2.00000
9 -20.5208 2.00000
10 -20.5102 2.00000
11 -20.3332 2.00000
12 -20.3222 2.00000
13 -19.5504 2.00000
14 -19.5385 2.00000
15 -17.2987 2.00000
16 -17.2298 2.00000
17 -16.8042 2.00000
18 -16.7028 2.00000
19 -16.3972 2.00000
20 -16.2787 2.00000
21 -13.7121 2.00000
22 -13.5942 2.00000
23 -13.3702 2.00000
24 -13.2317 2.00000
25 -12.8074 2.00000
26 -12.7675 2.00000
27 -12.5643 2.00000
28 -12.5120 2.00000
29 -12.2667 2.00000
30 -12.1391 2.00000
31 -11.7059 2.00000
32 -11.6260 2.00000
33 -11.4497 2.00000
34 -11.3593 2.00000
35 -11.3162 2.00000
36 -11.3115 2.00000
37 -10.5635 2.00000
38 -10.5174 2.00000
39 -10.2457 2.00000
40 -10.1772 2.00000
41 -10.0110 2.00000
42 -9.9265 2.00000
43 -9.8561 2.00000
44 -9.7856 2.00000
45 -9.6579 2.00000
46 -9.6325 2.00000
47 -9.5555 2.00000
48 -9.4906 2.00000
49 -9.4547 2.00000
50 -9.3873 2.00000
51 -9.2749 2.00000
52 -9.1757 2.00000
53 -9.1570 2.00000
54 -9.0981 2.00000
55 -9.0826 2.00000
56 -8.9476 2.00000
57 -8.8024 2.00000
58 -8.7209 2.00000
59 -8.6445 2.00000
60 -8.6329 2.00000
61 -8.4749 2.00000
62 -8.4460 2.00000
63 -8.2277 2.00000
64 -8.1915 2.00000
65 -8.1074 2.00000
66 -8.0746 2.00000
67 -7.9285 2.00000
68 -7.9270 2.00000
69 -7.8605 2.00000
70 -7.7931 2.00000
71 -7.5346 2.00000
72 -7.4679 2.00000
73 -7.4324 2.00000
74 -7.3525 2.00000
75 -7.1989 2.00000
76 -7.1058 2.00000
77 -7.0728 2.00000
78 -7.0432 2.00000
79 -6.8758 2.00000
80 -6.8554 2.00000
81 -6.7710 2.00000
82 -6.7322 2.00000
83 -6.7072 2.00000
84 -6.5700 2.00000
85 -6.0974 2.00000
86 -6.0441 2.00000
87 -5.9574 2.00000
88 -5.8974 2.00001
89 -5.3987 2.05867
90 -5.3922 2.05310
91 -5.3493 1.98012
92 -5.3260 1.90809
93 -0.8344 -0.00000
94 -0.7661 -0.00000
95 -0.3735 -0.00000
96 -0.3362 -0.00000
97 -0.2048 -0.00000
98 -0.1089 -0.00000
99 -0.0579 -0.00000
100 -0.0371 -0.00000
101 0.1433 0.00000
102 0.2415 0.00000
103 0.2855 0.00000
104 0.3364 0.00000
105 0.3765 0.00000
106 0.4060 0.00000
107 0.5141 0.00000
108 0.5233 0.00000
109 0.5461 0.00000
110 0.6044 0.00000
111 0.6387 0.00000
112 0.6613 0.00000
113 0.6743 0.00000
114 0.7000 0.00000
115 0.7506 0.00000
116 0.7661 0.00000
117 0.8011 0.00000
118 0.8177 0.00000
119 0.8318 0.00000
120 0.8470 0.00000
121 0.9065 0.00000
122 0.9206 0.00000
123 0.9225 0.00000
124 1.0396 0.00000
125 1.0503 0.00000
126 1.0821 0.00000
127 1.0971 0.00000
128 1.1124 0.00000
129 1.1474 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -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 -0.006 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
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5042.06861 3706.33427 5242.37357 607.69691 -452.95778 1365.65571
Hartree 7033.98384 5836.54528 7477.32986 508.84228 -380.27108 1321.09035
E(xc) -723.79995 -724.03484 -723.84553 0.27916 -0.29594 -0.09928
Local -14067.88305-11531.96144-14686.65460 -1108.52630 811.53569 -2688.70467
n-local -65.30666 -62.99476 -64.62145 -0.02618 -0.30205 -1.34388
augment 10.96977 10.21102 10.06989 -0.36363 1.46691 -0.04724
Kinetic 2745.97755 2741.96251 2721.30922 -7.65761 20.70631 3.48663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2271458 -11.1752194 -11.2762837 0.2446175 -0.1179461 0.0376232
in kB -1.9986532 -1.9894092 -2.0074007 0.0435467 -0.0209967 0.0066977
external PRESSURE = -1.9984877 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.948E+02 -.311E+02 -.107E+03 -.936E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 0.134E-03 -.379E-04 0.879E-04
0.537E+02 0.182E+03 0.272E+02 -.534E+02 -.179E+03 -.270E+02 -.310E+00 -.301E+01 -.283E+00 0.172E-03 0.303E-04 0.548E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.259E+01 -.248E+00 0.722E-04 0.252E-04 0.269E-04
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0.831E+02 -.548E+02 -.887E+02 -.803E+02 0.542E+02 0.875E+02 -.285E+01 0.576E+00 0.124E+01 -.367E-03 0.170E-03 -.134E-03
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.221E+01 0.167E+01 0.124E+01 -.104E-03 -.101E-03 0.547E-04
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0.573E+02 0.971E+02 0.866E+02 -.591E+02 -.974E+02 -.882E+02 0.187E+01 0.403E+00 0.166E+01 -.460E-03 0.719E-04 -.257E-03
0.808E+02 0.108E+03 -.989E+02 -.821E+02 -.109E+03 0.101E+03 0.136E+01 0.206E+00 -.189E+01 -.617E-03 -.451E-04 -.192E-03
-.910E+02 -.647E+02 0.260E+03 0.127E+03 0.619E+02 -.271E+03 -.360E+02 0.279E+01 0.104E+02 0.251E-03 -.950E-04 0.142E-03
0.689E+02 -.558E+02 -.103E+03 -.758E+02 0.529E+02 0.121E+03 0.691E+01 0.290E+01 -.176E+02 0.623E-03 -.952E-04 0.162E-03
0.601E+02 -.110E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.337E+02 0.891E+01 -.158E+01 0.146E-03 -.129E-03 0.139E-04
0.229E+03 -.228E+03 -.519E+02 -.213E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.852E+01 0.123E-03 -.120E-03 0.145E-03
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0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.113E+01 0.153E+02 -.319E+01 0.175E-03 0.849E-04 -.309E-03
-.489E+01 -.120E+03 0.633E+02 -.878E+01 0.121E+03 -.679E+02 0.137E+02 -.187E+00 0.468E+01 -.769E-03 -.130E-04 -.178E-03
-.324E+02 0.126E+03 0.428E+00 0.313E+02 -.126E+03 -.712E-01 0.103E+01 0.645E+00 -.441E+00 -.229E-03 0.189E-03 -.387E-03
-.632E+02 0.772E+02 -.209E+03 0.501E+02 -.824E+02 0.214E+03 0.132E+02 0.524E+01 -.568E+01 0.167E-03 0.161E-03 -.752E-04
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0.431E+02 0.277E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.252E-04 0.496E-05 0.254E-04
0.824E+01 -.737E+02 -.427E+02 -.711E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.282E-04 -.207E-04 0.273E-04
0.445E+02 -.465E+02 0.773E+02 -.507E+02 0.499E+02 -.812E+02 0.613E+01 -.337E+01 0.394E+01 0.316E-04 -.126E-04 0.252E-05
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0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.171E+01 0.328E+01 0.393E-04 -.281E-05 0.483E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.131E-04 0.391E-05 -.383E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 0.130E-04 0.848E-05 0.234E-04
0.218E+01 0.677E+02 0.277E+02 0.107E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.233E-04 0.320E-05 -.181E-06
0.635E+02 -.604E+02 0.931E+02 -.681E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.565E+01 0.169E-04 -.146E-04 -.151E-04
0.112E+03 0.398E+00 -.449E+02 -.120E+03 -.228E+01 0.483E+02 0.736E+01 0.188E+01 -.336E+01 0.401E-05 -.162E-04 0.346E-04
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0.700E+01 -.625E+02 -.270E+02 -.706E+01 0.649E+02 0.288E+02 0.609E-01 -.244E+01 -.189E+01 0.797E-04 -.893E-04 -.130E-04
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-.807E+01 0.226E+02 0.556E+02 0.818E+01 -.234E+02 -.586E+02 -.117E+00 0.731E+00 0.298E+01 -.419E-04 0.938E-04 0.118E-03
0.251E+02 0.597E+02 -.146E+01 -.271E+02 -.618E+02 0.209E+00 0.194E+01 0.205E+01 0.125E+01 0.590E-04 0.857E-04 -.312E-05
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.123E+01 -.518E-04 0.101E-03 -.871E-04
0.853E+02 -.191E+02 -.258E+02 -.920E+02 0.214E+02 0.247E+02 0.674E+01 -.224E+01 0.114E+01 0.613E-04 0.826E-05 -.311E-04
-.192E+02 -.434E+02 -.782E+02 0.226E+02 0.476E+02 0.829E+02 -.337E+01 -.422E+01 -.473E+01 0.702E-05 0.449E-05 -.751E-04
-.437E+02 -.385E+02 0.678E+02 0.485E+02 0.406E+02 -.727E+02 -.480E+01 -.215E+01 0.492E+01 -.327E-03 -.114E-03 0.223E-03
-.322E+01 -.540E+02 -.596E+02 0.436E+01 0.572E+02 0.659E+02 -.113E+01 -.320E+01 -.633E+01 -.157E-03 -.178E-03 -.341E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.550E+00 -.952E-01 -.523E+01 -.208E-04 0.352E-04 0.638E-05
-.931E+02 0.162E+02 -.773E+01 0.980E+02 -.180E+02 0.688E+01 -.489E+01 0.181E+01 0.848E+00 -.142E-04 0.242E-04 -.147E-04
-.358E+02 -.623E+02 0.744E+02 0.388E+02 0.691E+02 -.773E+02 -.300E+01 -.686E+01 0.290E+01 -.389E-04 -.802E-05 -.304E-04
0.155E+02 -.378E+01 -.806E+02 -.155E+02 0.279E+01 0.859E+02 0.428E-01 0.986E+00 -.529E+01 -.813E-04 0.605E-04 -.883E-05
0.442E+02 0.252E+02 0.643E+01 -.474E+02 -.289E+02 -.876E+01 0.324E+01 0.365E+01 0.234E+01 -.142E-03 0.519E-04 -.673E-04
0.415E+02 -.641E+02 -.970E+01 -.436E+02 0.689E+02 0.891E+01 0.214E+01 -.481E+01 0.792E+00 -.831E-04 -.119E-05 -.259E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.165E+00 -.493E+01 0.214E+01 -.239E-04 -.388E-04 0.145E-04
0.447E+01 -.352E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.229E+00 -.561E+00 -.532E+01 -.254E-04 -.168E-04 0.343E-04
0.623E+02 -.143E+02 -.423E+00 -.671E+02 0.120E+02 -.681E+00 0.474E+01 0.232E+01 0.110E+01 -.351E-04 -.246E-04 0.635E-05
-.354E+02 -.887E+02 0.867E+02 0.374E+02 0.949E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 -.150E-04 -.319E-04 -.291E-04
-.369E+02 -.900E+02 -.712E+02 0.373E+02 0.961E+02 0.769E+02 -.344E+00 -.603E+01 -.569E+01 -.168E-04 -.239E-04 0.164E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.723E+00 0.157E+00 0.299E+01 0.483E-04 0.541E-04 -.642E-04
-.706E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 0.100E-03 0.216E-04 -.431E-04
0.379E+02 0.429E+02 -.456E+00 -.405E+02 -.442E+02 0.144E+01 0.263E+01 0.133E+01 -.989E+00 -.139E-03 -.537E-05 -.241E-04
0.761E+01 0.835E+00 0.518E+02 -.815E+01 0.966E+00 -.543E+02 0.542E+00 -.179E+01 0.249E+01 -.887E-04 0.680E-04 -.728E-04
0.385E+02 -.317E+01 -.270E+02 -.408E+02 0.517E+01 0.272E+02 0.231E+01 -.201E+01 -.207E+00 -.178E-03 0.775E-04 -.447E-04
0.190E+02 0.566E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.400E+00 -.111E-03 -.815E-04 -.263E-04
-.274E+02 -.580E+02 -.551E+02 0.287E+02 0.648E+02 0.568E+02 -.130E+01 -.685E+01 -.170E+01 0.474E-04 0.300E-03 0.755E-04
-.750E+02 0.570E+02 -.450E+02 0.806E+02 -.611E+02 0.464E+02 -.564E+01 0.413E+01 -.151E+01 0.235E-03 -.147E-03 0.578E-04
-.699E+02 0.114E+02 0.646E+02 0.750E+02 -.982E+01 -.693E+02 -.515E+01 -.154E+01 0.477E+01 0.116E-03 0.452E-04 -.111E-03
-.347E+02 0.829E+02 -.331E+02 0.366E+02 -.883E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.371E-04 -.114E-03 0.777E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.589E+02 -.323E+02 0.462E-12 -.142E-12 0.661E-12 -.392E+02 0.589E+02 0.323E+02 -.605E-03 0.230E-02 -.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15357 10.57515 4.64720 -0.005685 0.001427 -0.006278
7.71117 7.97031 3.91672 -0.000103 0.002045 -0.000110
3.80507 9.14970 3.16690 -0.000517 0.000689 0.001805
19.65425 12.74361 7.54180 -0.001248 -0.002851 0.001676
16.75718 11.58804 7.56471 0.002411 -0.000219 0.004539
18.15445 15.48528 7.54114 -0.002005 0.003285 -0.000067
7.77073 9.83387 4.02044 -0.003541 0.006790 0.005801
4.75139 10.74401 3.43341 -0.004919 0.002182 -0.002306
10.51535 10.81885 5.16234 -0.004899 0.014491 -0.003383
13.18992 9.52821 5.17110 0.000335 -0.015898 -0.008600
10.94720 8.47689 7.02883 0.005652 -0.004426 -0.000163
18.46918 11.46624 6.82576 0.000456 -0.013130 0.008809
19.58140 14.47647 6.86948 -0.003249 -0.012504 -0.002374
19.37933 8.41374 6.76968 -0.000909 0.005918 0.040659
17.43211 6.38511 5.71196 0.016807 0.029235 0.041678
17.27746 7.30112 8.63609 0.023630 0.018236 0.046949
8.14867 10.49400 2.55232 -0.003480 -0.007776 -0.003842
8.97072 10.23944 5.08416 0.017898 0.004840 0.000391
5.48454 11.25845 2.01737 0.000403 -0.000825 0.004803
3.69164 11.96694 3.83910 0.004909 -0.002347 0.003045
18.39477 11.63224 5.18115 -0.006614 -0.000948 0.007123
19.06228 9.97148 7.18841 0.003383 0.004803 -0.008288
19.45234 14.25992 5.21222 -0.003018 0.001674 0.004474
21.00938 15.30462 7.10224 0.006985 0.015720 0.001917
11.55820 9.56116 5.78722 0.002551 0.011955 -0.009706
10.07105 9.23107 8.30971 -0.005082 -0.002173 -0.006971
13.84928 11.12245 5.26256 -0.006444 -0.011917 0.003471
18.01950 7.36976 7.04274 -0.006721 -0.031352 -0.085053
18.33557 7.67909 9.93828 0.041706 -0.000627 0.031829
18.47925 5.12922 5.15072 -0.008658 0.018761 -0.011922
5.80450 10.00307 5.52437 0.004097 0.005758 -0.001962
6.38880 11.59226 5.00889 0.001631 -0.003500 -0.003309
7.38392 10.89874 2.09124 0.003762 -0.005430 0.001533
7.55610 7.50939 4.90382 -0.003211 0.000364 -0.003083
8.66294 7.59021 3.51499 -0.003630 -0.004888 0.001859
6.90805 7.63030 3.24515 -0.000606 -0.004368 0.001632
3.01024 9.27431 2.41553 -0.001280 0.002547 -0.001164
3.33823 8.79501 4.09924 -0.003990 -0.000072 0.001435
4.47710 8.35345 2.81267 -0.001192 -0.001834 0.000244
4.93013 11.72309 1.37088 -0.007212 0.002557 -0.001846
2.84003 11.71865 4.22929 -0.000670 -0.003111 0.002250
11.00780 11.21988 3.81381 -0.003401 -0.003599 0.016050
10.48096 11.99665 6.07854 -0.001974 -0.012835 -0.006741
13.90987 8.47882 5.96011 -0.003625 0.007117 -0.009225
13.25267 9.18005 3.71890 -0.005109 0.001474 0.013350
10.00372 7.49393 6.42328 -0.000258 -0.002135 -0.001472
12.13141 7.79114 7.61676 0.000495 0.001707 0.002104
9.12261 9.56033 8.14291 0.002896 -0.004386 -0.000097
10.54989 9.84128 8.96847 -0.003477 0.004593 0.002822
14.53690 11.42044 4.57392 0.005160 0.001452 0.003104
14.02055 11.56700 6.16187 -0.000562 0.000484 -0.018768
19.53029 12.77300 8.63813 0.006531 0.003586 -0.001000
20.67652 12.36924 7.35430 0.002612 0.005254 -0.001244
18.76774 12.47717 4.85220 -0.002203 0.002632 -0.000397
16.75896 11.39153 8.64724 0.005613 0.001969 0.004129
16.09814 10.84680 7.08729 0.005065 -0.002822 0.011059
16.32250 12.58614 7.39847 -0.000355 -0.003356 0.001835
18.13216 16.49339 7.09949 -0.001478 0.006036 -0.001273
18.21592 15.59641 8.63512 0.002217 0.001624 0.001742
17.19231 15.00234 7.31342 -0.002265 0.000686 0.000778
19.69458 15.00724 4.64286 0.002137 0.001279 -0.003859
21.02046 16.00394 7.77326 0.001011 -0.000346 -0.003175
19.72374 8.31232 5.31895 0.004897 -0.001099 -0.011864
20.55464 8.00624 7.59313 -0.001603 0.001849 -0.008870
16.17871 5.74829 6.20718 -0.006646 -0.002071 -0.001402
17.18693 7.24374 4.52023 0.001199 0.006287 -0.008573
16.16066 8.28786 8.73437 -0.003091 -0.009132 -0.006835
16.76403 5.91247 8.81515 0.000811 -0.012404 -0.006146
18.52918 8.65135 10.16724 -0.007302 -0.033204 -0.011254
19.14535 7.09607 10.14125 -0.041307 0.034842 -0.013139
19.21857 5.35209 4.48810 -0.004409 -0.005951 -0.000612
18.76555 4.37399 5.76932 0.000690 -0.012613 0.001478
-----------------------------------------------------------------------------------
total drift: -0.013876 -0.012683 0.016439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5111817838 eV
energy without entropy= -383.5610236051 energy(sigma->0) = -383.52779572
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.980 0.237 1.897
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
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): 674.890
User time (sec): 599.638
System time (sec): 75.252
Elapsed time (sec): 676.918
Maximum memory used (kb): 1305628.
Average memory used (kb): N/A
Minor page faults: 389842
Major page faults: 0
Voluntary context switches: 11852