iterations/neb0_image07_iter26_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 02:15:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.10 38 1.10 37 1.11 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.519 0.390 0.464- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.427- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.608 0.336 0.494- 54 0.98 12 1.66
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.73 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.01 72 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.11
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.545 0.412- 3 1.11
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.486 0.471- 3 1.10
40 0.443 0.646 0.525- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.50
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.11
53 0.617 0.357 0.288- 4 1.10
54 0.604 0.289 0.477- 21 0.98
55 0.502 0.421 0.415- 5 1.10
56 0.517 0.414 0.529- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
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)
0.360304010 0.530802420 0.423234160
0.373140060 0.421404200 0.569739720
0.463441490 0.519065180 0.411717080
0.581686360 0.352110300 0.308479080
0.519110450 0.389594050 0.464052740
0.504563660 0.252618620 0.267056160
0.341484910 0.497448920 0.534466150
0.414648400 0.575496420 0.417966790
0.236272680 0.480925030 0.556945290
0.180622720 0.397988720 0.680269090
0.232194780 0.332269770 0.524389420
0.577940560 0.384175330 0.426559150
0.565464440 0.263162910 0.290534950
0.642973020 0.505603340 0.459271440
0.634093650 0.614521510 0.596847800
0.603542910 0.640390220 0.407563660
0.344775000 0.557685680 0.609625280
0.288547560 0.475409590 0.526419650
0.416813700 0.618069300 0.514651290
0.414982100 0.625844430 0.329491470
0.607583510 0.335828990 0.493827710
0.599106250 0.460450720 0.430578520
0.580571800 0.224590730 0.384966530
0.595134790 0.226152370 0.210708590
0.216621500 0.402253010 0.588392440
0.233414570 0.344727040 0.410821510
0.133105920 0.446310190 0.673135900
0.627338940 0.586667130 0.486076920
0.614703000 0.620983730 0.297909750
0.686882570 0.634346800 0.633316890
0.360257470 0.490228690 0.373265400
0.334978250 0.567370060 0.401151150
0.368571220 0.589831560 0.596562320
0.369808320 0.380384370 0.521279850
0.360488120 0.403309880 0.634237910
0.408863280 0.432326630 0.578012160
0.496150440 0.544500070 0.412138670
0.461686270 0.487024080 0.351839540
0.462407470 0.486494440 0.470785580
0.442607460 0.646461190 0.524527670
0.444168580 0.632514120 0.302881560
0.230481170 0.526624770 0.634965550
0.210749800 0.507549070 0.479225720
0.167722280 0.326258150 0.688489080
0.203662870 0.422345710 0.762156290
0.278133860 0.310554420 0.549300230
0.199071100 0.278827000 0.544758710
0.259866820 0.368658040 0.382872110
0.204940590 0.355369280 0.376824760
0.132911200 0.493913220 0.696828830
0.110421440 0.440329880 0.623405240
0.562069980 0.384128350 0.263017470
0.616925710 0.357363230 0.288467490
0.604090930 0.288849190 0.476576600
0.501657700 0.420799010 0.415230400
0.516810060 0.414247030 0.529432800
0.501706810 0.341173910 0.466883990
0.495320040 0.199484020 0.262478570
0.495254090 0.276719730 0.203684020
0.484165660 0.275411830 0.319909160
0.583494350 0.176280360 0.382671750
0.581962040 0.222177430 0.151970140
0.664988150 0.476914190 0.539787100
0.674627060 0.505285350 0.382579670
0.606454100 0.676479530 0.603079190
0.617584300 0.561362090 0.658203360
0.553780320 0.639626910 0.414813370
0.620503160 0.709230130 0.425195330
0.598212030 0.582672950 0.267407290
0.646367280 0.624758140 0.273380570
0.708117840 0.597153330 0.650780380
0.703727040 0.673238280 0.606014250
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)
0.36030401 0.53080242 0.42323416
0.37314006 0.42140420 0.56973972
0.46344149 0.51906518 0.41171708
0.58168636 0.35211030 0.30847908
0.51911045 0.38959405 0.46405274
0.50456366 0.25261862 0.26705616
0.34148491 0.49744892 0.53446615
0.41464840 0.57549642 0.41796679
0.23627268 0.48092503 0.55694529
0.18062272 0.39798872 0.68026909
0.23219478 0.33226977 0.52438942
0.57794056 0.38417533 0.42655915
0.56546444 0.26316291 0.29053495
0.64297302 0.50560334 0.45927144
0.63409365 0.61452151 0.59684780
0.60354291 0.64039022 0.40756366
0.34477500 0.55768568 0.60962528
0.28854756 0.47540959 0.52641965
0.41681370 0.61806930 0.51465129
0.41498210 0.62584443 0.32949147
0.60758351 0.33582899 0.49382771
0.59910625 0.46045072 0.43057852
0.58057180 0.22459073 0.38496653
0.59513479 0.22615237 0.21070859
0.21662150 0.40225301 0.58839244
0.23341457 0.34472704 0.41082151
0.13310592 0.44631019 0.67313590
0.62733894 0.58666713 0.48607692
0.61470300 0.62098373 0.29790975
0.68688257 0.63434680 0.63331689
0.36025747 0.49022869 0.37326540
0.33497825 0.56737006 0.40115115
0.36857122 0.58983156 0.59656232
0.36980832 0.38038437 0.52127985
0.36048812 0.40330988 0.63423791
0.40886328 0.43232663 0.57801216
0.49615044 0.54450007 0.41213867
0.46168627 0.48702408 0.35183954
0.46240747 0.48649444 0.47078558
0.44260746 0.64646119 0.52452767
0.44416858 0.63251412 0.30288156
0.23048117 0.52662477 0.63496555
0.21074980 0.50754907 0.47922572
0.16772228 0.32625815 0.68848908
0.20366287 0.42234571 0.76215629
0.27813386 0.31055442 0.54930023
0.19907110 0.27882700 0.54475871
0.25986682 0.36865804 0.38287211
0.20494059 0.35536928 0.37682476
0.13291120 0.49391322 0.69682883
0.11042144 0.44032988 0.62340524
0.56206998 0.38412835 0.26301747
0.61692571 0.35736323 0.28846749
0.60409093 0.28884919 0.47657660
0.50165770 0.42079901 0.41523040
0.51681006 0.41424703 0.52943280
0.50170681 0.34117391 0.46688399
0.49532004 0.19948402 0.26247857
0.49525409 0.27671973 0.20368402
0.48416566 0.27541183 0.31990916
0.58349435 0.17628036 0.38267175
0.58196204 0.22217743 0.15197014
0.66498815 0.47691419 0.53978710
0.67462706 0.50528535 0.38257967
0.60645410 0.67647953 0.60307919
0.61758430 0.56136209 0.65820336
0.55378032 0.63962691 0.41481337
0.62050316 0.70923013 0.42519533
0.59821203 0.58267295 0.26740729
0.64636728 0.62475814 0.27338057
0.70811784 0.59715333 0.65078038
0.70372704 0.67323828 0.60601425
position of ions in cartesian coordinates (Angst):
10.80912030 10.61604840 6.34851240
11.19420180 8.42808400 8.54609580
13.90324470 10.38130360 6.17575620
17.45059080 7.04220600 4.62718620
15.57331350 7.79188100 6.96079110
15.13690980 5.05237240 4.00584240
10.24454730 9.94897840 8.01699225
12.43945200 11.50992840 6.26950185
7.08818040 9.61850060 8.35417935
5.41868160 7.95977440 10.20403635
6.96584340 6.64539540 7.86584130
17.33821680 7.68350660 6.39838725
16.96393320 5.26325820 4.35802425
19.28919060 10.11206680 6.88907160
19.02280950 12.29043020 8.95271700
18.10628730 12.80780440 6.11345490
10.34325000 11.15371360 9.14437920
8.65642680 9.50819180 7.89629475
12.50441100 12.36138600 7.71976935
12.44946300 12.51688860 4.94237205
18.22750530 6.71657980 7.40741565
17.97318750 9.20901440 6.45867780
17.41715400 4.49181460 5.77449795
17.85404370 4.52304740 3.16062885
6.49864500 8.04506020 8.82588660
7.00243710 6.89454080 6.16232265
3.99317760 8.92620380 10.09703850
18.82016820 11.73334260 7.29115380
18.44109000 12.41967460 4.46864625
20.60647710 12.68693600 9.49975335
10.80772410 9.80457380 5.59898100
10.04934750 11.34740120 6.01726725
11.05713660 11.79663120 8.94843480
11.09424960 7.60768740 7.81919775
10.81464360 8.06619760 9.51356865
12.26589840 8.64653260 8.67018240
14.88451320 10.89000140 6.18208005
13.85058810 9.74048160 5.27759310
13.87222410 9.72988880 7.06178370
13.27822380 12.92922380 7.86791505
13.32505740 12.65028240 4.54322340
6.91443510 10.53249540 9.52448325
6.32249400 10.15098140 7.18838580
5.03166840 6.52516300 10.32733620
6.10988610 8.44691420 11.43234435
8.34401580 6.21108840 8.23950345
5.97213300 5.57654000 8.17138065
7.79600460 7.37316080 5.74308165
6.14821770 7.10738560 5.65237140
3.98733600 9.87826440 10.45243245
3.31264320 8.80659760 9.35107860
16.86209940 7.68256700 3.94526205
18.50777130 7.14726460 4.32701235
18.12272790 5.77698380 7.14864900
15.04973100 8.41598020 6.22845600
15.50430180 8.28494060 7.94149200
15.05120430 6.82347820 7.00325985
14.85960120 3.98968040 3.93717855
14.85762270 5.53439460 3.05526030
14.52496980 5.50823660 4.79863740
17.50483050 3.52560720 5.74007625
17.45886120 4.44354860 2.27955210
19.94964450 9.53828380 8.09680650
20.23881180 10.10570700 5.73869505
18.19362300 13.52959060 9.04618785
18.52752900 11.22724180 9.87305040
16.61340960 12.79253820 6.22220055
18.61509480 14.18460260 6.37792995
17.94636090 11.65345900 4.01110935
19.39101840 12.49516280 4.10070855
21.24353520 11.94306660 9.76170570
21.11181120 13.46476560 9.09021375
--------------------------------------------------------------------------------------------------------
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 1508501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2417
Maximum index for augmentation-charges 4250 (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 : 322
total energy-change (2. order) : 0.1506363E+04 (-0.4355617E+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 = 15483.45932430
-Hartree energ DENC = -21000.61114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03996080
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00292810
eigenvalues EBANDS = -1046.37193760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.36322563 eV
energy without entropy = 1506.36615374 energy(sigma->0) = 1506.36420167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258104E+04 (-0.1183861E+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 = 15483.45932430
-Hartree energ DENC = -21000.61114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03996080
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03096440
eigenvalues EBANDS = -2304.50955768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.25949806 eV
energy without entropy = 248.22853366 energy(sigma->0) = 248.24917659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6075118E+03 (-0.6033425E+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 = 15483.45932430
-Hartree energ DENC = -21000.61114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03996080
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03377942
eigenvalues EBANDS = -2912.02422055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.25234979 eV
energy without entropy = -359.28612921 energy(sigma->0) = -359.26360960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7376775E+02 (-0.7345523E+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 = 15483.45932430
-Hartree energ DENC = -21000.61114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03996080
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030199
eigenvalues EBANDS = -2985.78849756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02010424 eV
energy without entropy = -433.05040623 energy(sigma->0) = -433.03020490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1693811E+01 (-0.1690924E+01)
number of electron 184.0000012 magnetization
augmentation part 8.2817924 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21000.61114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03996080
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050652
eigenvalues EBANDS = -2987.48251325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71391539 eV
energy without entropy = -434.74442191 energy(sigma->0) = -434.72408423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4590182E+02 (-0.1497249E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3889609 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21208E+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 = 15483.45932430
-Hartree energ DENC = -21426.07129621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31919823
PAW double counting = 10130.29824555 -9984.79910192
entropy T*S EENTRO = 0.04648361
eigenvalues EBANDS = -2536.30665491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81209576 eV
energy without entropy = -388.85857937 energy(sigma->0) = -388.82759030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3486729E+01 (-0.1261023E+01)
number of electron 184.0000001 magnetization
augmentation part 6.0983230 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21566.29420975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51125342
PAW double counting = 15038.19714436 -14893.41529953
entropy T*S EENTRO = 0.04581203
eigenvalues EBANDS = -2400.07109740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32536696 eV
energy without entropy = -385.37117899 energy(sigma->0) = -385.34063764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427525E+01 (-0.2352717E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1907430 magnetization
Broyden mixing:
rms(total) = 0.42748E+00 rms(broyden)= 0.42743E+00
rms(prec ) = 0.44562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.2786 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21636.98345682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49825357
PAW double counting = 17277.31158107 -17132.74725533
entropy T*S EENTRO = 0.01467265
eigenvalues EBANDS = -2331.69266710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89784206 eV
energy without entropy = -383.91251471 energy(sigma->0) = -383.90273295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5570897E+00 (-0.6081723E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1626556 magnetization
Broyden mixing:
rms(total) = 0.96671E-01 rms(broyden)= 0.96603E-01
rms(prec ) = 0.11571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.2671 1.0405 1.0405 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21717.35780636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67882463
PAW double counting = 18964.04625894 -18819.78040128
entropy T*S EENTRO = 0.02529363
eigenvalues EBANDS = -2254.65395185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34075240 eV
energy without entropy = -383.36604603 energy(sigma->0) = -383.34918361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5963492E-01 (-0.1426079E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1507508 magnetization
Broyden mixing:
rms(total) = 0.73551E-01 rms(broyden)= 0.73482E-01
rms(prec ) = 0.88604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.2335 1.4297 1.0470 1.0470 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21739.12116296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25021845
PAW double counting = 19015.11060951 -18870.79186498
entropy T*S EENTRO = 0.04376338
eigenvalues EBANDS = -2233.47371077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28111748 eV
energy without entropy = -383.32488086 energy(sigma->0) = -383.29570527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1734336E-01 (-0.2695014E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1489947 magnetization
Broyden mixing:
rms(total) = 0.66630E-01 rms(broyden)= 0.66487E-01
rms(prec ) = 0.80679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.2406 1.4678 1.0850 1.0850 0.8635 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21749.81912649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44815731
PAW double counting = 19010.47508604 -18866.11007971
entropy T*S EENTRO = 0.04130864
eigenvalues EBANDS = -2223.00014981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26377412 eV
energy without entropy = -383.30508276 energy(sigma->0) = -383.27754366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8281708E-02 (-0.6163415E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1500234 magnetization
Broyden mixing:
rms(total) = 0.47864E-01 rms(broyden)= 0.47678E-01
rms(prec ) = 0.61447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
2.2257 2.2257 1.1122 1.1122 0.8733 0.8733 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21757.78833434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60314128
PAW double counting = 19014.48845902 -18870.09924615
entropy T*S EENTRO = 0.04332830
eigenvalues EBANDS = -2215.20387042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25549241 eV
energy without entropy = -383.29882071 energy(sigma->0) = -383.26993517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1102527E-01 (-0.5908443E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1491558 magnetization
Broyden mixing:
rms(total) = 0.43408E-01 rms(broyden)= 0.43242E-01
rms(prec ) = 0.52874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.2437 2.2437 1.1723 1.1723 0.9052 0.9052 0.5058 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21774.53299823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89537225
PAW double counting = 18996.79330857 -18852.35517419
entropy T*S EENTRO = 0.04292780
eigenvalues EBANDS = -2198.78893323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24446714 eV
energy without entropy = -383.28739494 energy(sigma->0) = -383.25877640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8811915E-03 (-0.4233432E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1471645 magnetization
Broyden mixing:
rms(total) = 0.24754E-01 rms(broyden)= 0.24595E-01
rms(prec ) = 0.34301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.9121 2.5807 1.0763 1.0763 0.9538 0.9538 0.8845 0.3490 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21780.20592233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99531849
PAW double counting = 18997.50222628 -18853.05908875
entropy T*S EENTRO = 0.04354992
eigenvalues EBANDS = -2193.22069945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24358595 eV
energy without entropy = -383.28713586 energy(sigma->0) = -383.25810259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1733687E-02 (-0.1359137E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1459308 magnetization
Broyden mixing:
rms(total) = 0.24070E-01 rms(broyden)= 0.24036E-01
rms(prec ) = 0.30457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
3.1607 2.5000 1.2216 1.2216 1.1359 1.1359 1.0210 0.7668 0.3794 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21792.92995616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18235579
PAW double counting = 18976.17714914 -18831.70509390
entropy T*S EENTRO = 0.04338461
eigenvalues EBANDS = -2180.71418901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24531963 eV
energy without entropy = -383.28870425 energy(sigma->0) = -383.25978117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1448397E-01 (-0.1065835E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1441405 magnetization
Broyden mixing:
rms(total) = 0.23451E-01 rms(broyden)= 0.23315E-01
rms(prec ) = 0.27678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
3.6845 2.4974 1.9930 1.2806 0.9660 0.9660 0.9893 0.9893 0.6555 0.4052
0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21802.52224290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27588909
PAW double counting = 18967.07256836 -18822.59998880
entropy T*S EENTRO = 0.04484261
eigenvalues EBANDS = -2171.23190186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25980360 eV
energy without entropy = -383.30464622 energy(sigma->0) = -383.27475114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1060973E-01 (-0.9381364E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1438616 magnetization
Broyden mixing:
rms(total) = 0.16557E-01 rms(broyden)= 0.16488E-01
rms(prec ) = 0.18934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
4.2144 2.5142 1.9097 0.9833 0.9833 1.2016 1.2016 1.0182 1.0182 0.6569
0.4027 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21809.97091918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32310205
PAW double counting = 18952.85310542 -18808.37654400
entropy T*S EENTRO = 0.04540625
eigenvalues EBANDS = -2163.84559376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27041333 eV
energy without entropy = -383.31581958 energy(sigma->0) = -383.28554875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6357715E-02 (-0.3050098E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1438974 magnetization
Broyden mixing:
rms(total) = 0.99503E-02 rms(broyden)= 0.98771E-02
rms(prec ) = 0.11556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
5.1987 2.5055 2.3528 1.1855 1.1855 1.1229 1.1229 0.9465 0.7855 0.7855
0.7079 0.4001 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21813.32583608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33927026
PAW double counting = 18948.05522502 -18803.57507021
entropy T*S EENTRO = 0.04555661
eigenvalues EBANDS = -2160.51694653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27677104 eV
energy without entropy = -383.32232766 energy(sigma->0) = -383.29195658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5957234E-02 (-0.6457441E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1439058 magnetization
Broyden mixing:
rms(total) = 0.71003E-02 rms(broyden)= 0.70964E-02
rms(prec ) = 0.82278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
5.5141 2.6011 2.4738 1.2197 1.2197 1.1117 1.1117 0.8326 0.8326 0.9904
0.7320 0.7320 0.4009 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21815.82509101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34726110
PAW double counting = 18947.51352411 -18803.03210357
entropy T*S EENTRO = 0.04668306
eigenvalues EBANDS = -2158.03403186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28272828 eV
energy without entropy = -383.32941133 energy(sigma->0) = -383.29828930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3785731E-02 (-0.3911998E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1437772 magnetization
Broyden mixing:
rms(total) = 0.48632E-02 rms(broyden)= 0.48570E-02
rms(prec ) = 0.59594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
5.6145 2.6486 2.4472 1.2328 1.2328 1.0978 1.0978 1.0241 0.8616 0.8616
0.6996 0.6996 0.3201 0.3997 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21816.72362444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34738227
PAW double counting = 18950.41847717 -18805.93749225
entropy T*S EENTRO = 0.04759511
eigenvalues EBANDS = -2157.13988176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28651401 eV
energy without entropy = -383.33410912 energy(sigma->0) = -383.30237905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2411831E-02 (-0.2021134E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1437452 magnetization
Broyden mixing:
rms(total) = 0.47597E-02 rms(broyden)= 0.47541E-02
rms(prec ) = 0.58341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
5.6325 2.6412 2.4407 1.2306 1.2306 1.0965 1.0965 1.0286 0.8921 0.8921
0.7281 0.7281 0.6488 0.4007 0.3201 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.03831561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34250761
PAW double counting = 18951.58923259 -18807.10767254
entropy T*S EENTRO = 0.04852589
eigenvalues EBANDS = -2156.82423368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28892584 eV
energy without entropy = -383.33745173 energy(sigma->0) = -383.30510114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.1868885E-03 (-0.5945857E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1437550 magnetization
Broyden mixing:
rms(total) = 0.45611E-02 rms(broyden)= 0.45608E-02
rms(prec ) = 0.56105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
5.6498 2.6274 2.4454 0.6690 1.2437 1.2437 1.0755 1.0755 1.0321 0.9043
0.9043 0.7671 0.7671 0.6538 0.4007 0.3201 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.02612130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34284361
PAW double counting = 18951.37619351 -18806.89458414
entropy T*S EENTRO = 0.04830900
eigenvalues EBANDS = -2156.83640952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28873895 eV
energy without entropy = -383.33704795 energy(sigma->0) = -383.30484195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4246125E-03 (-0.2049967E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1437636 magnetization
Broyden mixing:
rms(total) = 0.41296E-02 rms(broyden)= 0.41284E-02
rms(prec ) = 0.52166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
6.1132 2.2955 2.6737 2.5483 1.8925 1.3875 1.0321 1.0321 0.8041 0.8041
1.0189 0.9546 0.9546 0.8364 0.7039 0.3202 0.4008 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.06921641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34217029
PAW double counting = 18951.70293246 -18807.22109894
entropy T*S EENTRO = 0.04818206
eigenvalues EBANDS = -2156.79316292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28916356 eV
energy without entropy = -383.33734563 energy(sigma->0) = -383.30522425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.4008029E-02 (-0.7627888E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1439015 magnetization
Broyden mixing:
rms(total) = 0.70345E-02 rms(broyden)= 0.70217E-02
rms(prec ) = 0.73954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
6.4226 2.7833 3.0100 2.4027 1.8488 1.2633 1.2633 0.9565 0.9565 0.9487
0.9487 0.8744 0.8744 0.8779 0.6903 0.3201 0.4008 0.4581 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.57087912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33622863
PAW double counting = 18954.58936480 -18810.10573160
entropy T*S EENTRO = 0.04529112
eigenvalues EBANDS = -2156.28847531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29317159 eV
energy without entropy = -383.33846272 energy(sigma->0) = -383.30826864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8003673E-03 (-0.5720678E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1438073 magnetization
Broyden mixing:
rms(total) = 0.69070E-02 rms(broyden)= 0.69022E-02
rms(prec ) = 0.71795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
6.4262 2.8970 3.0282 2.3810 1.8813 1.2650 1.2650 1.0239 1.0239 0.9067
0.9067 0.8445 0.8445 0.8559 0.6986 0.4008 0.4600 0.4600 0.3201 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.70905801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33490379
PAW double counting = 18954.25978552 -18809.77636599
entropy T*S EENTRO = 0.04433202
eigenvalues EBANDS = -2156.14859919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29397196 eV
energy without entropy = -383.33830398 energy(sigma->0) = -383.30874930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4805341E-03 (-0.9226842E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1437368 magnetization
Broyden mixing:
rms(total) = 0.77773E-02 rms(broyden)= 0.77757E-02
rms(prec ) = 0.79934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
6.6355 3.1336 3.2904 2.3046 2.1581 1.2361 1.2361 0.8993 0.8993 1.0199
1.0199 0.8467 0.8467 0.8887 0.8887 0.7748 0.7748 0.3201 0.4008 0.4091
0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.71033180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33413428
PAW double counting = 18954.07842952 -18809.59509991
entropy T*S EENTRO = 0.04402664
eigenvalues EBANDS = -2156.14664112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29445250 eV
energy without entropy = -383.33847914 energy(sigma->0) = -383.30912804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2062469E-02 (-0.9012031E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1437193 magnetization
Broyden mixing:
rms(total) = 0.74923E-02 rms(broyden)= 0.74902E-02
rms(prec ) = 0.76329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
7.3080 3.4657 3.7768 2.3130 2.3130 1.2710 1.2710 1.2496 1.2496 1.1029
1.1029 0.8448 0.8448 0.8906 0.8906 0.7745 0.7745 0.6895 0.3201 0.4008
0.4250 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.89830946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33107319
PAW double counting = 18954.44827205 -18809.96493303
entropy T*S EENTRO = 0.04327778
eigenvalues EBANDS = -2155.95692539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29651496 eV
energy without entropy = -383.33979275 energy(sigma->0) = -383.31094089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2193686E-02 (-0.3860031E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1436961 magnetization
Broyden mixing:
rms(total) = 0.66599E-02 rms(broyden)= 0.66564E-02
rms(prec ) = 0.67193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
7.4546 3.5616 3.9533 2.4011 2.4011 1.2639 1.2639 1.3226 1.3226 1.1423
1.1423 0.8204 0.8204 0.8891 0.8129 0.8129 0.7273 0.6705 0.6705 0.3201
0.4008 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21818.01639989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32825504
PAW double counting = 18953.86527290 -18809.38206317
entropy T*S EENTRO = 0.04191279
eigenvalues EBANDS = -2155.83671620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29870865 eV
energy without entropy = -383.34062144 energy(sigma->0) = -383.31267958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6044782E-03 (-0.2819375E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1436716 magnetization
Broyden mixing:
rms(total) = 0.66692E-02 rms(broyden)= 0.66685E-02
rms(prec ) = 0.67643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
7.4497 3.5876 3.9517 2.3989 2.3989 1.2780 1.2780 1.3029 1.3029 1.1383
1.1383 0.8249 0.8249 0.8914 0.8142 0.8142 0.7060 0.5961 0.5961 0.4008
0.3201 0.3843 0.3843 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.96084034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32704254
PAW double counting = 18953.38536909 -18808.90213757
entropy T*S EENTRO = 0.04126297
eigenvalues EBANDS = -2155.89103970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29931313 eV
energy without entropy = -383.34057609 energy(sigma->0) = -383.31306745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2373163E-05 (-0.5548617E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1436716 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.45932430
-Hartree energ DENC = -21817.97051034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32709841
PAW double counting = 18953.42662648 -18808.94338808
entropy T*S EENTRO = 0.04133026
eigenvalues EBANDS = -2155.88150213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29931550 eV
energy without entropy = -383.34064576 energy(sigma->0) = -383.31309225
--------------------------------------------------------------------------------------------------------
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 -57.6304 2 -57.5573 3 -57.8828 4 -57.6924 5 -57.5211
6 -58.0376 7 -93.2043 8 -93.4326 9 -93.3037 10 -93.0301
11 -92.9849 12 -93.2099 13 -93.5914 14 -93.3114 15 -93.0621
16 -93.1722 17 -79.4950 18 -79.9398 19 -80.4171 20 -80.1545
21 -79.5354 22 -79.9295 23 -80.5113 24 -80.2909 25 -72.1968
26 -72.3815 27 -72.5210 28 -72.1648 29 -72.6452 30 -72.4073
31 -41.7246 32 -41.6525 33 -43.5407 34 -41.3674 35 -41.3143
36 -41.3939 37 -41.7144 38 -41.8010 39 -41.7155 40 -44.7442
41 -44.5564 42 -40.0573 43 -39.9580 44 -40.0283 45 -40.0272
46 -39.9368 47 -40.0149 48 -43.0925 49 -43.1058 50 -43.2186
51 -43.2322 52 -41.8182 53 -41.7227 54 -43.6207 55 -41.4911
56 -41.4229 57 -41.4512 58 -41.8220 59 -41.8743 60 -41.8110
61 -44.8212 62 -44.7289 63 -40.0915 64 -40.0312 65 -40.1232
66 -40.0864 67 -40.1558 68 -40.1641 69 -43.3103 70 -43.2757
71 -43.1766 72 -43.1900
E-fermi : -5.3720 XC(G=0): -1.0765 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0732 2.00000
2 -24.9195 2.00000
3 -24.5118 2.00000
4 -24.4323 2.00000
5 -24.2462 2.00000
6 -24.2320 2.00000
7 -23.7292 2.00000
8 -23.7077 2.00000
9 -20.8088 2.00000
10 -20.7082 2.00000
11 -20.5879 2.00000
12 -20.5229 2.00000
13 -19.8120 2.00000
14 -19.7592 2.00000
15 -17.3863 2.00000
16 -17.2786 2.00000
17 -16.9047 2.00000
18 -16.7224 2.00000
19 -16.4372 2.00000
20 -16.3073 2.00000
21 -13.7394 2.00000
22 -13.7206 2.00000
23 -13.4558 2.00000
24 -13.2845 2.00000
25 -13.0275 2.00000
26 -12.9971 2.00000
27 -12.5418 2.00000
28 -12.3998 2.00000
29 -12.3753 2.00000
30 -12.3269 2.00000
31 -11.7960 2.00000
32 -11.7790 2.00000
33 -11.6987 2.00000
34 -11.6316 2.00000
35 -11.5756 2.00000
36 -11.5029 2.00000
37 -10.7312 2.00000
38 -10.6658 2.00000
39 -10.3485 2.00000
40 -10.3057 2.00000
41 -10.1038 2.00000
42 -10.0407 2.00000
43 -9.9016 2.00000
44 -9.8622 2.00000
45 -9.8307 2.00000
46 -9.8179 2.00000
47 -9.7386 2.00000
48 -9.6637 2.00000
49 -9.5250 2.00000
50 -9.5078 2.00000
51 -9.4191 2.00000
52 -9.3818 2.00000
53 -9.2514 2.00000
54 -9.2033 2.00000
55 -9.1478 2.00000
56 -9.1320 2.00000
57 -8.8534 2.00000
58 -8.8341 2.00000
59 -8.7608 2.00000
60 -8.6812 2.00000
61 -8.6436 2.00000
62 -8.4865 2.00000
63 -8.3285 2.00000
64 -8.2768 2.00000
65 -8.2215 2.00000
66 -8.1684 2.00000
67 -8.0650 2.00000
68 -8.0125 2.00000
69 -7.8561 2.00000
70 -7.7746 2.00000
71 -7.7332 2.00000
72 -7.5852 2.00000
73 -7.4931 2.00000
74 -7.4195 2.00000
75 -7.3517 2.00000
76 -7.2759 2.00000
77 -7.2261 2.00000
78 -7.1766 2.00000
79 -7.0897 2.00000
80 -7.0389 2.00000
81 -6.8744 2.00000
82 -6.8302 2.00000
83 -6.7432 2.00000
84 -6.5636 2.00000
85 -6.2830 2.00000
86 -6.2762 2.00000
87 -6.0590 2.00001
88 -5.9668 2.00022
89 -5.8094 2.00835
90 -5.5962 2.06711
91 -5.5580 2.03248
92 -5.5044 1.89184
93 -0.9550 -0.00000
94 -0.6937 -0.00000
95 -0.5709 -0.00000
96 -0.4685 -0.00000
97 -0.2906 -0.00000
98 -0.2553 -0.00000
99 -0.1084 -0.00000
100 -0.0115 0.00000
101 0.0555 0.00000
102 0.1868 0.00000
103 0.2033 0.00000
104 0.2392 0.00000
105 0.2965 0.00000
106 0.3386 0.00000
107 0.3812 0.00000
108 0.4057 0.00000
109 0.4784 0.00000
110 0.4896 0.00000
111 0.5145 0.00000
112 0.5501 0.00000
113 0.5995 0.00000
114 0.6699 0.00000
115 0.6783 0.00000
116 0.6991 0.00000
117 0.7160 0.00000
118 0.7536 0.00000
119 0.7892 0.00000
120 0.8260 0.00000
121 0.8369 0.00000
122 0.8645 0.00000
123 0.8936 0.00000
124 0.8972 0.00000
125 0.9420 0.00000
126 0.9966 0.00000
127 1.0002 0.00000
128 1.0442 0.00000
129 1.0619 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
10.183 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.001 8.451 0.004 -0.005 -18.672 -0.008 0.010
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.003
0.004 0.006 -0.005 0.002 8.443 0.010 -0.003 -18.658
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.021 -0.196 -0.117 0.003 -0.030 -0.018
-3.072 1.327 -0.015 0.158 0.087 -0.002 0.017 0.010
0.021 -0.015 1.588 -0.005 0.003 0.136 0.005 -0.006
-0.196 0.158 -0.005 1.597 -0.006 0.005 0.128 0.002
-0.117 0.087 0.003 -0.006 1.593 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3058.57244 5748.89908 6675.97548 1185.46837 1084.49413 -979.04878
Hartree 5116.00056 7782.58611 8919.46000 961.84161 922.30862 -935.37675
E(xc) -724.17853 -723.70365 -724.26661 0.65332 0.40944 0.03071
Local -10153.59893-15495.77702-17600.50634 -2104.81432 -1993.11062 1927.19065
n-local -63.13529 -63.56649 -65.91992 0.61868 0.27866 0.94067
augment 9.89893 9.36059 11.82017 -2.17641 -0.58186 -0.53672
Kinetic 2733.76163 2720.12505 2758.53307 -44.00549 -14.04210 -12.92681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9164364 -9.3135745 -12.1413994 -2.4142486 -0.2437239 0.2729562
in kB -1.7653211 -1.6579998 -2.1614083 -0.4297838 -0.0433876 0.0485916
external PRESSURE = -1.8615764 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
-----------------------------------------------------------------------------------------------
0.974E+02 -.166E+02 0.115E+03 -.959E+02 0.164E+02 -.112E+03 -.144E+01 0.313E+00 -.349E+01 -.269E-02 -.901E-03 0.824E-03
-.190E+02 0.129E+03 -.818E+02 0.173E+02 -.126E+03 0.810E+02 0.173E+01 -.244E+01 0.774E+00 -.218E-02 0.112E-02 0.313E-02
-.318E+02 -.394E+01 0.488E+02 0.298E+02 0.595E+01 -.485E+02 0.208E+01 -.201E+01 -.267E+00 -.327E-03 -.202E-02 0.793E-03
-.730E+02 -.587E+01 0.127E+03 0.718E+02 0.439E+01 -.124E+03 0.115E+01 0.148E+01 -.322E+01 -.879E-03 0.136E-03 0.228E-03
0.646E+02 0.619E+02 -.754E+02 -.618E+02 -.622E+02 0.747E+02 -.284E+01 0.254E+00 0.476E+00 0.106E-02 -.574E-03 0.167E-02
0.114E+03 0.954E+02 0.774E+02 -.111E+03 -.952E+02 -.765E+02 -.294E+01 -.219E+00 -.835E+00 0.876E-03 0.115E-02 -.120E-02
0.178E+02 0.224E+02 -.448E+01 -.142E+02 -.225E+02 0.449E+01 -.362E+01 0.743E-01 -.625E-01 -.348E-02 -.155E-02 0.225E-02
0.230E+02 -.380E+02 0.593E+02 -.215E+02 0.340E+02 -.603E+02 -.159E+01 0.407E+01 0.101E+01 -.154E-02 -.210E-02 0.667E-03
0.179E+03 -.126E+03 -.132E+02 -.181E+03 0.128E+03 0.138E+02 0.220E+01 -.201E+01 -.577E+00 -.942E-03 -.906E-02 0.223E-02
0.947E+02 0.766E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.395E+00 0.861E+00 -.221E+01 0.104E-02 0.628E-02 -.683E-02
0.659E+02 0.185E+03 -.167E+02 -.654E+02 -.187E+03 0.160E+02 -.545E+00 0.234E+01 0.684E+00 -.198E-02 0.969E-02 0.256E-02
-.178E+02 0.411E+02 0.563E+01 0.150E+02 -.438E+02 -.548E+01 0.288E+01 0.263E+01 -.132E+00 -.338E-04 0.620E-04 0.125E-02
0.838E+01 0.563E+02 0.802E+02 -.108E+02 -.542E+02 -.811E+02 0.240E+01 -.203E+01 0.957E+00 -.320E-03 0.185E-02 0.126E-02
-.236E+03 0.986E+01 -.188E+02 0.240E+03 -.981E+01 0.197E+02 -.361E+01 -.104E+00 -.941E+00 -.139E-02 -.627E-02 0.236E-02
-.187E+02 -.782E+02 -.133E+03 0.178E+02 0.788E+02 0.136E+03 0.861E+00 -.569E+00 -.248E+01 0.102E-01 0.128E-02 0.428E-02
-.131E+02 -.184E+03 0.186E+02 0.125E+02 0.185E+03 -.195E+02 0.643E+00 -.145E+01 0.795E+00 -.738E-02 0.436E-02 0.260E-01
0.118E+03 -.186E+03 -.280E+03 -.143E+03 0.185E+03 0.309E+03 0.251E+02 0.138E+01 -.286E+02 -.443E-02 -.426E-02 0.390E-02
0.152E+03 -.228E+01 0.461E+02 -.151E+03 -.762E+01 -.572E+02 -.113E+01 0.990E+01 0.110E+02 -.825E-02 -.426E-02 0.384E-02
0.468E+01 -.258E+03 -.167E+03 -.339E+02 0.250E+03 0.184E+03 0.292E+02 0.787E+01 -.179E+02 -.499E-02 -.482E-02 0.363E-03
0.978E+02 -.241E+03 0.245E+03 -.134E+03 0.254E+03 -.254E+03 0.357E+02 -.129E+02 0.882E+01 -.279E-02 -.295E-02 -.178E-02
-.246E+03 0.146E+03 -.252E+03 0.266E+03 -.129E+03 0.281E+03 -.202E+02 -.172E+02 -.287E+02 -.233E-02 -.353E-03 0.299E-02
-.107E+03 -.603E+02 0.225E+02 0.946E+02 0.717E+02 -.291E+02 0.129E+02 -.114E+02 0.665E+01 -.473E-02 -.576E-02 0.791E-03
-.101E+03 0.262E+03 -.138E+03 0.105E+03 -.237E+03 0.163E+03 -.445E+01 -.246E+02 -.251E+02 -.172E-02 0.125E-02 0.286E-02
-.208E+03 0.188E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.334E+02 0.104E+02 -.142E+02 -.372E-02 0.384E-02 -.168E-03
0.134E+03 0.645E+02 -.549E+02 -.133E+03 -.660E+02 0.555E+02 -.270E+00 0.154E+01 -.625E+00 -.952E-03 0.369E-02 -.194E-02
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.236E+01 0.152E+02 -.263E+01 -.596E-03 -.408E-04 0.664E-02
0.212E+03 -.302E+02 -.703E+02 -.212E+03 0.205E+02 0.796E+02 -.342E+00 0.961E+01 -.932E+01 0.723E-02 -.348E-02 -.447E-03
-.116E+03 -.102E+03 -.426E+02 0.117E+03 0.102E+03 0.429E+02 -.543E+00 -.797E+00 -.985E-01 -.694E-03 -.462E-02 0.119E-01
-.873E+02 -.134E+03 0.180E+03 0.797E+02 0.147E+03 -.179E+03 0.768E+01 -.132E+02 -.505E+00 0.773E-02 -.136E-01 0.220E-03
-.176E+03 -.952E+02 -.126E+03 0.166E+03 0.991E+02 0.137E+03 0.101E+02 -.395E+01 -.110E+02 0.363E-02 -.269E-03 0.393E-02
0.217E+02 0.433E+02 0.688E+02 -.218E+02 -.471E+02 -.724E+02 0.607E-01 0.384E+01 0.358E+01 -.427E-03 0.223E-04 0.118E-03
0.676E+02 -.532E+02 0.447E+02 -.713E+02 0.567E+02 -.463E+02 0.364E+01 -.346E+01 0.162E+01 -.240E-03 -.557E-03 0.221E-03
-.375E+02 -.848E+02 -.297E+02 0.433E+02 0.901E+02 0.282E+02 -.580E+01 -.538E+01 0.143E+01 -.870E-03 -.991E-03 0.569E-03
0.428E+01 0.728E+02 0.259E+02 -.477E+01 -.768E+02 -.294E+02 0.483E+00 0.404E+01 0.350E+01 -.344E-03 0.977E-03 0.918E-03
0.135E+02 0.445E+02 -.728E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.180E+01 -.474E+01 -.211E-03 0.618E-03 0.445E-03
-.507E+02 0.162E+02 -.326E+02 0.559E+02 -.152E+02 0.332E+02 -.522E+01 -.101E+01 -.652E+00 -.357E-03 -.128E-04 0.648E-03
-.481E+02 -.357E+02 0.771E+01 0.527E+02 0.381E+02 -.767E+01 -.476E+01 -.239E+01 -.601E-01 0.110E-02 -.421E-04 0.943E-04
0.562E+01 0.313E+02 0.669E+02 -.588E+01 -.343E+02 -.712E+02 0.247E+00 0.307E+01 0.432E+01 0.117E-03 -.849E-03 -.892E-03
-.147E+01 0.296E+02 -.451E+02 0.139E+01 -.328E+02 0.494E+02 0.101E+00 0.323E+01 -.438E+01 0.901E-04 -.954E-03 0.971E-03
-.716E+02 -.908E+02 -.367E+02 0.780E+02 0.957E+02 0.382E+02 -.650E+01 -.490E+01 -.146E+01 0.387E-04 -.276E-03 0.697E-04
-.722E+02 -.460E+02 0.701E+02 0.794E+02 0.473E+02 -.737E+02 -.732E+01 -.127E+01 0.357E+01 0.844E-03 -.318E-03 -.831E-03
0.308E+02 -.469E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.311E+00 -.192E+01 -.240E+01 0.224E-03 -.179E-02 -.398E-03
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.241E+01 0.629E-03 -.152E-02 0.965E-03
0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.237E+02 0.819E+00 0.299E+01 -.287E+00 0.812E-03 0.218E-02 -.647E-03
0.304E+01 -.320E+01 -.555E+02 -.160E+01 0.419E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.444E-05 0.146E-03 -.152E-02
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.908E+00 -.778E+00 -.108E-02 0.144E-02 -.105E-03
0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.577E+01 0.204E+01 0.225E+01 -.630E+00 0.739E-03 0.172E-02 -.338E-03
-.340E+02 -.105E+02 0.612E+02 0.397E+02 0.138E+02 -.642E+02 -.566E+01 -.330E+01 0.300E+01 -.275E-03 0.588E-03 0.572E-03
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.260E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.614E-04 0.410E-03 0.432E-03
0.343E+02 -.776E+02 -.370E+02 -.344E+02 0.844E+02 0.397E+02 0.714E-01 -.674E+01 -.262E+01 0.811E-03 -.515E-02 -.196E-02
0.843E+02 0.425E+01 0.468E+02 -.892E+02 -.514E+01 -.520E+02 0.487E+01 0.891E+00 0.523E+01 0.412E-02 0.524E-03 0.349E-02
0.175E+02 -.343E+02 0.686E+02 -.202E+02 0.374E+02 -.717E+02 0.274E+01 -.306E+01 0.324E+01 -.128E-03 0.113E-03 -.137E-03
-.842E+02 -.471E+01 0.448E+02 0.893E+02 0.522E+01 -.463E+02 -.506E+01 -.528E+00 0.146E+01 -.555E-03 0.224E-03 0.119E-03
-.288E+02 0.102E+03 -.199E+02 0.282E+02 -.110E+03 0.180E+02 0.723E+00 0.776E+01 0.197E+01 -.382E-03 0.724E-03 0.532E-03
0.325E+02 -.106E+02 0.336E+02 -.352E+02 0.136E+02 -.371E+02 0.264E+01 -.315E+01 0.363E+01 0.278E-03 -.580E-04 0.476E-04
0.960E+01 -.915E+01 -.755E+02 -.995E+01 0.115E+02 0.803E+02 0.324E+00 -.240E+01 -.481E+01 0.230E-03 -.163E-03 0.536E-03
0.422E+02 0.647E+02 -.213E+02 -.446E+02 -.694E+02 0.216E+02 0.258E+01 0.468E+01 -.243E+00 0.384E-03 0.110E-04 0.417E-03
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.519E+01 0.334E+00 0.123E-03 0.252E-04 -.115E-03
0.355E+02 -.646E+01 0.689E+02 -.369E+02 0.878E+01 -.735E+02 0.143E+01 -.233E+01 0.460E+01 0.495E-04 0.582E-03 -.970E-03
0.569E+02 0.532E+01 -.224E+02 -.599E+02 -.311E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 0.417E-03 0.420E-03 0.141E-03
-.230E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.838E+00 0.825E+01 0.973E-01 -.366E-03 0.623E-03 0.618E-03
0.153E+02 0.306E+02 0.111E+03 -.185E+02 -.314E+02 -.119E+03 0.317E+01 0.803E+00 0.764E+01 -.546E-03 0.720E-03 -.466E-03
-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.426E+02 -.137E+01 0.126E+01 -.249E+01 -.406E-03 -.789E-03 0.529E-03
-.705E+02 0.146E+01 0.336E+02 0.725E+02 -.148E+01 -.360E+02 -.197E+01 0.145E-01 0.237E+01 0.535E-03 -.146E-02 -.234E-04
0.111E+02 -.523E+02 -.264E+02 -.128E+02 0.548E+02 0.267E+02 0.170E+01 -.254E+01 -.256E+00 0.764E-03 -.161E-03 0.818E-04
0.550E+00 0.133E+02 -.523E+02 -.158E+01 -.155E+02 0.542E+02 0.104E+01 0.219E+01 -.193E+01 0.489E-03 -.696E-03 0.357E-03
0.252E+02 -.370E+02 0.164E+01 -.282E+02 0.370E+02 -.141E+01 0.298E+01 0.429E-02 -.223E+00 -.272E-02 -.268E-03 0.183E-02
-.230E+02 -.653E+02 0.810E+00 0.240E+02 0.681E+02 -.275E+00 -.103E+01 -.287E+01 -.527E+00 0.414E-03 0.260E-02 0.175E-02
0.183E+02 0.313E+02 0.667E+02 -.217E+02 -.365E+02 -.699E+02 0.351E+01 0.528E+01 0.325E+01 -.892E-02 -.155E-01 -.891E-02
-.895E+02 -.257E+02 0.535E+02 0.959E+02 0.263E+02 -.561E+02 -.658E+01 -.609E+00 0.262E+01 0.180E-01 0.419E-03 -.727E-02
-.791E+02 0.417E+02 -.378E+02 0.838E+02 -.472E+02 0.398E+02 -.454E+01 0.531E+01 -.199E+01 -.582E-02 0.625E-02 -.202E-02
-.678E+02 -.733E+02 0.140E+02 0.715E+02 0.790E+02 -.169E+02 -.360E+01 -.562E+01 0.284E+01 -.465E-02 -.718E-02 0.378E-02
-----------------------------------------------------------------------------------------------
-.407E+02 0.225E+02 0.922E+02 -.568E-13 0.497E-12 -.615E-12 0.407E+02 -.224E+02 -.923E+02 -.236E-01 -.496E-01 0.682E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80912 10.61605 6.34851 -0.023910 0.072923 -0.033867
11.19420 8.42808 8.54610 0.000605 0.010198 -0.008674
13.90324 10.38130 6.17576 0.054475 -0.002189 0.017742
17.45059 7.04221 4.62719 0.026721 -0.000869 0.043254
15.57331 7.79188 6.96079 0.010164 -0.057224 -0.157300
15.13691 5.05237 4.00584 0.002306 0.005687 -0.003335
10.24455 9.94898 8.01699 -0.019008 0.007673 -0.047700
12.43945 11.50993 6.26950 -0.097704 0.071226 0.011952
7.08818 9.61850 8.35418 -0.060540 0.038120 0.007599
5.41868 7.95977 10.20404 0.007772 -0.013220 0.010809
6.96584 6.64540 7.86584 0.000778 -0.012213 0.003002
17.33822 7.68351 6.39839 0.065838 -0.078894 0.028245
16.96393 5.26326 4.35802 0.018303 0.021742 0.002093
19.28919 10.11207 6.88907 -0.126866 -0.059261 -0.061551
19.02281 12.29043 8.95272 -0.015827 -0.042613 -0.065679
18.10629 12.80780 6.11345 -0.025848 0.017844 -0.083886
10.34325 11.15371 9.14438 0.006320 0.015939 0.024028
8.65643 9.50819 7.89629 0.101972 0.003695 -0.010936
12.50441 12.36139 7.71977 -0.028380 0.097583 -0.109911
12.44946 12.51689 4.94237 -0.022240 0.042228 0.082791
18.22751 6.71658 7.40742 0.081010 0.003787 -0.122896
17.97319 9.20901 6.45868 0.088590 -0.008693 0.077474
17.41715 4.49181 5.77450 -0.009295 -0.010213 -0.000347
17.85404 4.52305 3.16063 0.008402 -0.025304 -0.008526
6.49865 8.04506 8.82589 -0.001804 -0.008289 0.000682
7.00244 6.89454 6.16232 -0.001924 0.004468 0.001805
3.99318 8.92620 10.09704 -0.000037 -0.000854 0.000621
18.82017 11.73334 7.29115 0.054696 -0.024110 0.166161
18.44109 12.41967 4.46865 0.085442 -0.100309 -0.150769
20.60648 12.68694 9.49975 -0.220936 -0.012792 0.010037
10.80772 9.80457 5.59898 0.014233 0.051246 0.014216
10.04935 11.34740 6.01727 -0.057232 -0.044991 0.004267
11.05714 11.79663 8.94843 -0.006969 0.002249 0.004349
11.09425 7.60769 7.81920 -0.002941 0.000816 -0.002936
10.81464 8.06620 9.51357 -0.003743 0.003340 0.003935
12.26590 8.64653 8.67018 -0.000076 -0.001789 -0.000544
14.88451 10.89000 6.18208 -0.156883 -0.007445 -0.012486
13.85059 9.74048 5.27759 -0.012397 0.102660 0.099046
13.87222 9.72989 7.06178 0.016023 0.061741 -0.104624
13.27822 12.92922 7.86792 -0.034574 0.011923 0.025804
13.32506 12.65028 4.54322 -0.069202 0.061120 -0.034775
6.91444 10.53250 9.52448 -0.000440 -0.008570 -0.008289
6.32249 10.15098 7.18839 0.004242 -0.006035 0.006222
5.03167 6.52516 10.32734 0.004223 0.010627 0.001941
6.10989 8.44691 11.43234 0.005237 0.003282 -0.001137
8.34402 6.21109 8.23950 -0.007847 0.002226 -0.004811
5.97213 5.57654 8.17138 0.004161 0.006185 -0.004176
7.79600 7.37316 5.74308 0.000493 0.001144 -0.003127
6.14822 7.10739 5.65237 -0.004266 0.004320 -0.004556
3.98734 9.87826 10.45243 0.004116 0.013164 0.004501
3.31264 8.80660 9.35108 -0.004603 -0.002963 -0.004496
16.86210 7.68257 3.94526 0.025358 -0.006847 0.072226
18.50777 7.14726 4.32701 0.015279 -0.019510 -0.037106
18.12273 5.77698 7.14865 0.086952 -0.060893 0.048008
15.04973 8.41598 6.22846 -0.028868 -0.140820 0.090090
15.50430 8.28494 7.94149 -0.023080 -0.063117 0.006454
15.05120 6.82348 7.00326 0.156975 -0.026176 0.071809
14.85960 3.98968 3.93718 0.000377 -0.009946 -0.000212
14.85762 5.53439 3.05526 -0.005837 -0.001707 0.003750
14.52497 5.50824 4.79864 0.000962 -0.000165 0.002121
17.50483 3.52561 5.74008 0.003313 -0.002516 0.003371
17.45886 4.44355 2.27955 -0.003534 -0.005468 -0.013213
19.94964 9.53828 8.09681 0.010614 -0.008001 0.024851
20.23881 10.10571 5.73870 0.000916 -0.007681 -0.010799
18.19362 13.52959 9.04619 0.008413 0.003081 -0.000291
18.52753 11.22724 9.87305 0.012999 0.009761 -0.009569
16.61341 12.79254 6.22220 -0.017073 0.003331 0.007137
18.61509 14.18460 6.37793 0.002446 0.011784 0.009987
17.94636 11.65346 4.01111 0.062855 0.111027 0.067345
19.39102 12.49516 4.10071 -0.159753 -0.015868 0.070946
21.24354 11.94307 9.76171 0.111597 -0.116663 0.045855
21.11181 13.46477 9.09021 0.088460 0.126083 -0.054002
-----------------------------------------------------------------------------------
total drift: -0.005268 0.042548 -0.007575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2993155005 eV
energy without entropy= -383.3406457636 energy(sigma->0) = -383.31309225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.674 1.510 0.017 2.201
4 0.672 1.491 0.013 2.175
5 0.674 1.515 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.674 0.966 0.320 1.960
9 0.674 0.966 0.273 1.914
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.335 1.965
13 0.672 0.959 0.318 1.950
14 0.674 0.965 0.270 1.909
15 0.678 0.979 0.236 1.893
16 0.679 0.980 0.241 1.900
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.947 0.010 4.200
20 1.247 2.939 0.011 4.197
21 1.246 2.944 0.011 4.201
22 1.236 2.969 0.005 4.209
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.235 0.014 3.211
30 0.963 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.161 0.002 0.000 0.164
57 0.161 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 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 319.487
User time (sec): 314.968
System time (sec): 4.519
Elapsed time (sec): 319.489
Maximum memory used (kb): 2863708.
Average memory used (kb): N/A
Minor page faults: 236015
Major page faults: 0
Voluntary context switches: 3748