iterations/neb0_image08_iter50_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 08:35:03
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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.276 0.395 0.292- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.643 0.473- 52 1.10 53 1.12 12 1.86 13 1.90
5 0.558 0.583 0.513- 57 1.04 56 1.11 55 1.13 12 1.90
6 0.587 0.777 0.471- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.277 0.488 0.298- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.177 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.367 0.536 0.373- 42 1.49 43 1.52 18 1.65 25 1.74
10 0.447 0.466 0.347- 45 1.47 44 1.52 25 1.74 27 1.86
11 0.383 0.419 0.499- 47 1.51 46 1.53 25 1.72 26 1.73
12 0.608 0.580 0.435- 21 1.60 22 1.64 4 1.86 5 1.90
13 0.637 0.729 0.426- 23 1.67 24 1.69 4 1.90 6 1.91
14 0.628 0.424 0.422- 64 1.49 63 1.52 22 1.62 28 1.77
15 0.562 0.323 0.351- 66 1.50 65 1.51 28 1.72 30 1.73
16 0.558 0.368 0.547- 67 1.50 68 1.50 29 1.72 28 1.80
17 0.290 0.520 0.200- 33 0.98 7 1.66
18 0.315 0.512 0.372- 9 1.65 7 1.65
19 0.202 0.561 0.166- 40 0.97 8 1.67
20 0.142 0.594 0.288- 41 0.97 8 1.66
21 0.590 0.589 0.336- 54 0.97 12 1.60
22 0.624 0.502 0.448- 14 1.62 12 1.64
23 0.631 0.717 0.316- 61 0.97 13 1.67
24 0.683 0.777 0.439- 62 0.97 13 1.69
25 0.398 0.468 0.410- 11 1.72 9 1.74 10 1.74
26 0.354 0.457 0.586- 48 1.02 49 1.02 11 1.73
27 0.450 0.557 0.323- 50 1.04 51 1.23 10 1.86
28 0.582 0.372 0.438- 15 1.72 14 1.77 16 1.80
29 0.594 0.387 0.632- 70 0.99 69 0.99 16 1.72
30 0.596 0.260 0.312- 71 1.03 72 1.03 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.11
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.249 0.378 0.248- 2 1.10
37 0.120 0.461 0.192- 3 1.10
38 0.130 0.437 0.304- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.123- 19 0.97
41 0.114 0.581 0.314- 20 0.97
42 0.382 0.556 0.282- 9 1.49
43 0.369 0.596 0.436- 9 1.52
44 0.482 0.439 0.412- 10 1.52
45 0.454 0.430 0.263- 10 1.47
46 0.350 0.366 0.464- 11 1.53
47 0.423 0.386 0.539- 11 1.51
48 0.323 0.475 0.575- 26 1.02
49 0.370 0.489 0.629- 26 1.02
50 0.484 0.566 0.317- 27 1.04
51 0.432 0.590 0.383- 27 1.23
52 0.639 0.644 0.543- 4 1.10
53 0.686 0.634 0.466- 4 1.12
54 0.602 0.624 0.298- 21 0.97
55 0.564 0.593 0.585- 5 1.13
56 0.550 0.530 0.496- 5 1.11
57 0.535 0.616 0.484- 5 1.04
58 0.586 0.828 0.442- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.753 0.456- 6 1.11
61 0.637 0.754 0.276- 23 0.97
62 0.682 0.808 0.489- 24 0.97
63 0.638 0.418 0.323- 14 1.52
64 0.667 0.401 0.476- 14 1.49
65 0.520 0.290 0.383- 15 1.51
66 0.554 0.366 0.271- 15 1.50
67 0.521 0.418 0.558- 16 1.50
68 0.540 0.298 0.557- 16 1.50
69 0.598 0.435 0.647- 29 0.99
70 0.620 0.359 0.646- 29 0.99
71 0.621 0.271 0.268- 30 1.03
72 0.606 0.221 0.352- 30 1.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.223701390 0.525219050 0.340194580
0.276162200 0.394565380 0.292436670
0.146093020 0.454117870 0.241839340
0.649617490 0.642776360 0.473067480
0.557637910 0.582874320 0.512573180
0.586778630 0.776676320 0.471138080
0.277043280 0.487918960 0.298387710
0.177419010 0.533918130 0.259725110
0.366952150 0.536176390 0.373224590
0.447270550 0.466427930 0.346883000
0.382579690 0.419443420 0.498660320
0.608056790 0.579928480 0.435486810
0.637110850 0.728880210 0.425887470
0.628496090 0.424063110 0.421525240
0.562054670 0.323160080 0.351038260
0.557577450 0.367875750 0.547119280
0.290313400 0.519506720 0.199772890
0.314519460 0.511699410 0.372467940
0.202098410 0.560832370 0.166224490
0.142074340 0.594388480 0.288037080
0.590169480 0.589131940 0.335782690
0.624422500 0.502374900 0.448482420
0.630876000 0.717268280 0.316186650
0.683309770 0.776599610 0.439032580
0.398439670 0.468331930 0.409565270
0.354333640 0.457044960 0.586121510
0.449899960 0.557443330 0.322994600
0.581553000 0.371785790 0.437570220
0.593898030 0.386792760 0.632269660
0.596176030 0.260045340 0.311974130
0.212619690 0.496698810 0.399252350
0.232469800 0.575880070 0.364412420
0.265257900 0.541415530 0.169695810
0.270872000 0.371517920 0.358058510
0.307852460 0.375588280 0.265683980
0.249451240 0.377948710 0.247543450
0.119556710 0.460524570 0.192024620
0.130480150 0.436856640 0.304190450
0.168166070 0.413819620 0.218566580
0.183176180 0.582938100 0.122502410
0.113688970 0.581170140 0.313652720
0.381668100 0.556398970 0.282071610
0.369174590 0.595564520 0.436089990
0.481617490 0.438652060 0.411577520
0.453554160 0.430041300 0.262575500
0.350383940 0.366294060 0.463564490
0.423014690 0.386049000 0.538665400
0.323033030 0.475142850 0.575342990
0.369996520 0.488730510 0.629358110
0.483849080 0.565652480 0.316541230
0.432099400 0.589571810 0.382806830
0.639296950 0.644418500 0.543239800
0.686232600 0.633627750 0.466439690
0.601826530 0.624066160 0.297738650
0.563868220 0.593471710 0.585396110
0.550229940 0.530128010 0.496255450
0.535036330 0.616328010 0.484205730
0.585553630 0.827533390 0.441666360
0.588389240 0.783182790 0.544112860
0.554322480 0.753206670 0.455841410
0.636965790 0.753990310 0.275957610
0.682346800 0.807587370 0.488702950
0.638382200 0.417556850 0.322552080
0.667221200 0.401036530 0.475559690
0.519940850 0.290156330 0.383295500
0.553563450 0.365832420 0.270746070
0.520802940 0.417869030 0.557891870
0.539602790 0.298305150 0.556777380
0.598314820 0.434544720 0.647444260
0.620046940 0.358583820 0.646403250
0.621125030 0.270943270 0.267507580
0.605992110 0.221210570 0.352227590
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)
0.22370139 0.52521905 0.34019458
0.27616220 0.39456538 0.29243667
0.14609302 0.45411787 0.24183934
0.64961749 0.64277636 0.47306748
0.55763791 0.58287432 0.51257318
0.58677863 0.77667632 0.47113808
0.27704328 0.48791896 0.29838771
0.17741901 0.53391813 0.25972511
0.36695215 0.53617639 0.37322459
0.44727055 0.46642793 0.34688300
0.38257969 0.41944342 0.49866032
0.60805679 0.57992848 0.43548681
0.63711085 0.72888021 0.42588747
0.62849609 0.42406311 0.42152524
0.56205467 0.32316008 0.35103826
0.55757745 0.36787575 0.54711928
0.29031340 0.51950672 0.19977289
0.31451946 0.51169941 0.37246794
0.20209841 0.56083237 0.16622449
0.14207434 0.59438848 0.28803708
0.59016948 0.58913194 0.33578269
0.62442250 0.50237490 0.44848242
0.63087600 0.71726828 0.31618665
0.68330977 0.77659961 0.43903258
0.39843967 0.46833193 0.40956527
0.35433364 0.45704496 0.58612151
0.44989996 0.55744333 0.32299460
0.58155300 0.37178579 0.43757022
0.59389803 0.38679276 0.63226966
0.59617603 0.26004534 0.31197413
0.21261969 0.49669881 0.39925235
0.23246980 0.57588007 0.36441242
0.26525790 0.54141553 0.16969581
0.27087200 0.37151792 0.35805851
0.30785246 0.37558828 0.26568398
0.24945124 0.37794871 0.24754345
0.11955671 0.46052457 0.19202462
0.13048015 0.43685664 0.30419045
0.16816607 0.41381962 0.21856658
0.18317618 0.58293810 0.12250241
0.11368897 0.58117014 0.31365272
0.38166810 0.55639897 0.28207161
0.36917459 0.59556452 0.43608999
0.48161749 0.43865206 0.41157752
0.45355416 0.43004130 0.26257550
0.35038394 0.36629406 0.46356449
0.42301469 0.38604900 0.53866540
0.32303303 0.47514285 0.57534299
0.36999652 0.48873051 0.62935811
0.48384908 0.56565248 0.31654123
0.43209940 0.58957181 0.38280683
0.63929695 0.64441850 0.54323980
0.68623260 0.63362775 0.46643969
0.60182653 0.62406616 0.29773865
0.56386822 0.59347171 0.58539611
0.55022994 0.53012801 0.49625545
0.53503633 0.61632801 0.48420573
0.58555363 0.82753339 0.44166636
0.58838924 0.78318279 0.54411286
0.55432248 0.75320667 0.45584141
0.63696579 0.75399031 0.27595761
0.68234680 0.80758737 0.48870295
0.63838220 0.41755685 0.32255208
0.66722120 0.40103653 0.47555969
0.51994085 0.29015633 0.38329550
0.55356345 0.36583242 0.27074607
0.52080294 0.41786903 0.55789187
0.53960279 0.29830515 0.55677738
0.59831482 0.43454472 0.64744426
0.62004694 0.35858382 0.64640325
0.62112503 0.27094327 0.26750758
0.60599211 0.22121057 0.35222759
position of ions in cartesian coordinates (Angst):
6.71104170 10.50438100 5.10291870
8.28486600 7.89130760 4.38655005
4.38279060 9.08235740 3.62759010
19.48852470 12.85552720 7.09601220
16.72913730 11.65748640 7.68859770
17.60335890 15.53352640 7.06707120
8.31129840 9.75837920 4.47581565
5.32257030 10.67836260 3.89587665
11.00856450 10.72352780 5.59836885
13.41811650 9.32855860 5.20324500
11.47739070 8.38886840 7.47990480
18.24170370 11.59856960 6.53230215
19.11332550 14.57760420 6.38831205
18.85488270 8.48126220 6.32287860
16.86164010 6.46320160 5.26557390
16.72732350 7.35751500 8.20678920
8.70940200 10.39013440 2.99659335
9.43558380 10.23398820 5.58701910
6.06295230 11.21664740 2.49336735
4.26223020 11.88776960 4.32055620
17.70508440 11.78263880 5.03674035
18.73267500 10.04749800 6.72723630
18.92628000 14.34536560 4.74279975
20.49929310 15.53199220 6.58548870
11.95319010 9.36663860 6.14347905
10.63000920 9.14089920 8.79182265
13.49699880 11.14886660 4.84491900
17.44659000 7.43571580 6.56355330
17.81694090 7.73585520 9.48404490
17.88528090 5.20090680 4.67961195
6.37859070 9.93397620 5.98878525
6.97409400 11.51760140 5.46618630
7.95773700 10.82831060 2.54543715
8.12616000 7.43035840 5.37087765
9.23557380 7.51176560 3.98525970
7.48353720 7.55897420 3.71315175
3.58670130 9.21049140 2.88036930
3.91440450 8.73713280 4.56285675
5.04498210 8.27639240 3.27849870
5.49528540 11.65876200 1.83753615
3.41066910 11.62340280 4.70479080
11.45004300 11.12797940 4.23107415
11.07523770 11.91129040 6.54134985
14.44852470 8.77304120 6.17366280
13.60662480 8.60082600 3.93863250
10.51151820 7.32588120 6.95346735
12.69044070 7.72098000 8.07998100
9.69099090 9.50285700 8.63014485
11.09989560 9.77461020 9.44037165
14.51547240 11.31304960 4.74811845
12.96298200 11.79143620 5.74210245
19.17890850 12.88837000 8.14859700
20.58697800 12.67255500 6.99659535
18.05479590 12.48132320 4.46607975
16.91604660 11.86943420 8.78094165
16.50689820 10.60256020 7.44383175
16.05108990 12.32656020 7.26308595
17.56660890 16.55066780 6.62499540
17.65167720 15.66365580 8.16169290
16.62967440 15.06413340 6.83762115
19.10897370 15.07980620 4.13936415
20.47040400 16.15174740 7.33054425
19.15146600 8.35113700 4.83828120
20.01663600 8.02073060 7.13339535
15.59822550 5.80312660 5.74943250
16.60690350 7.31664840 4.06119105
15.62408820 8.35738060 8.36837805
16.18808370 5.96610300 8.35166070
17.94944460 8.69089440 9.71166390
18.60140820 7.17167640 9.69604875
18.63375090 5.41886540 4.01261370
18.17976330 4.42421140 5.28341385
--------------------------------------------------------------------------------------------------------
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 563052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. 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 2415
Maximum index for augmentation-charges 1417 (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) : 0.1444670E+04 (-0.4421005E+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 = 15219.84123249
-Hartree energ DENC = -20742.41051475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93755656
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02165686
eigenvalues EBANDS = -1102.56988613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1444.66999722 eV
energy without entropy = 1444.64834035 energy(sigma->0) = 1444.66277826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1217398E+04 (-0.1143495E+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 = 15219.84123249
-Hartree energ DENC = -20742.41051475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93755656
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05995778
eigenvalues EBANDS = -2320.00574736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.27243690 eV
energy without entropy = 227.21247913 energy(sigma->0) = 227.25245098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5927702E+03 (-0.5894765E+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 = 15219.84123249
-Hartree energ DENC = -20742.41051475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93755656
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02039938
eigenvalues EBANDS = -2912.73639823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.49777236 eV
energy without entropy = -365.51817175 energy(sigma->0) = -365.50457216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6490561E+02 (-0.6467302E+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 = 15219.84123249
-Hartree energ DENC = -20742.41051475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93755656
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161958
eigenvalues EBANDS = -2977.63323218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.40338611 eV
energy without entropy = -430.41500569 energy(sigma->0) = -430.40725931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1443152E+01 (-0.1441092E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2731181 magnetization
Broyden mixing:
rms(total) = 0.42538E+01 rms(broyden)= 0.42513E+01
rms(prec ) = 0.44138E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -20742.41051475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93755656
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161952
eigenvalues EBANDS = -2979.07638459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.84653858 eV
energy without entropy = -431.85815811 energy(sigma->0) = -431.85041176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4549735E+02 (-0.1514638E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3470240 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
1.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21169.11006930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08512301
PAW double counting = 10087.85481536 -9942.32505854
entropy T*S EENTRO = 0.01807798
eigenvalues EBANDS = -2526.95501611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.34918951 eV
energy without entropy = -386.36726749 energy(sigma->0) = -386.35521551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3352393E+01 (-0.1213232E+01)
number of electron 183.9999980 magnetization
augmentation part 6.0697564 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21305.58683637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.90401928
PAW double counting = 14892.94150876 -14748.07353314
entropy T*S EENTRO = 0.02999785
eigenvalues EBANDS = -2394.29489090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99679644 eV
energy without entropy = -383.02679429 energy(sigma->0) = -383.00679572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1423753E+01 (-0.2580962E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1585194 magnetization
Broyden mixing:
rms(total) = 0.42852E+00 rms(broyden)= 0.42848E+00
rms(prec ) = 0.44705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2835 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21380.62277965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.87094046
PAW double counting = 17095.07152105 -16950.41525698
entropy T*S EENTRO = 0.01163908
eigenvalues EBANDS = -2321.57204552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57304348 eV
energy without entropy = -381.58468256 energy(sigma->0) = -381.57692317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5689155E+00 (-0.6053996E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1322363 magnetization
Broyden mixing:
rms(total) = 0.89733E-01 rms(broyden)= 0.89682E-01
rms(prec ) = 0.11033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
2.2899 1.0260 1.0260 1.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21465.14534833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03356294
PAW double counting = 18778.46012317 -18634.09628174
entropy T*S EENTRO = 0.01235481
eigenvalues EBANDS = -2240.35147689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.00412794 eV
energy without entropy = -381.01648276 energy(sigma->0) = -381.00824622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5458343E-01 (-0.1099537E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1196702 magnetization
Broyden mixing:
rms(total) = 0.67830E-01 rms(broyden)= 0.67813E-01
rms(prec ) = 0.84255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
2.2055 0.8713 1.0947 1.0947 1.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21487.60254399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58989512
PAW double counting = 18833.14126745 -18688.73415973
entropy T*S EENTRO = 0.01357206
eigenvalues EBANDS = -2218.44051352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94954451 eV
energy without entropy = -380.96311657 energy(sigma->0) = -380.95406853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2996969E-01 (-0.1529038E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1213303 magnetization
Broyden mixing:
rms(total) = 0.36500E-01 rms(broyden)= 0.36496E-01
rms(prec ) = 0.53740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
2.3855 2.3855 0.9768 0.9768 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21505.09929535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85116396
PAW double counting = 18817.11553903 -18672.63373599
entropy T*S EENTRO = 0.01269643
eigenvalues EBANDS = -2201.24888099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91957482 eV
energy without entropy = -380.93227126 energy(sigma->0) = -380.92380697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2437314E-01 (-0.1829348E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1183858 magnetization
Broyden mixing:
rms(total) = 0.19869E-01 rms(broyden)= 0.19863E-01
rms(prec ) = 0.32741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.9244 2.5368 0.9350 1.1233 1.1233 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21531.22762336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31782222
PAW double counting = 18821.04639824 -18676.50997636
entropy T*S EENTRO = 0.01261421
eigenvalues EBANDS = -2175.61737472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89520169 eV
energy without entropy = -380.90781589 energy(sigma->0) = -380.89940642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4393021E-03 (-0.1533751E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1154425 magnetization
Broyden mixing:
rms(total) = 0.14484E-01 rms(broyden)= 0.14478E-01
rms(prec ) = 0.22456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
3.2606 2.4843 1.3027 1.3027 1.0228 1.0228 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21548.00884705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52562260
PAW double counting = 18794.50095166 -18649.94050039
entropy T*S EENTRO = 0.01266528
eigenvalues EBANDS = -2159.06847118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89564099 eV
energy without entropy = -380.90830627 energy(sigma->0) = -380.89986275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1194227E-01 (-0.7127897E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1143414 magnetization
Broyden mixing:
rms(total) = 0.11341E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.15984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
3.9299 2.4607 1.9690 1.1148 1.1148 0.9373 0.9373 1.1772 1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21559.61248351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61974889
PAW double counting = 18779.45294036 -18634.88703016
entropy T*S EENTRO = 0.01251453
eigenvalues EBANDS = -2147.57621146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90758326 eV
energy without entropy = -380.92009779 energy(sigma->0) = -380.91175477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1098651E-01 (-0.3574052E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1137694 magnetization
Broyden mixing:
rms(total) = 0.54471E-02 rms(broyden)= 0.54439E-02
rms(prec ) = 0.83048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
5.2490 2.4899 2.4490 1.1037 1.1037 1.0873 1.0873 1.0255 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21569.52460412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69030996
PAW double counting = 18770.10108938 -18625.53175930
entropy T*S EENTRO = 0.01210532
eigenvalues EBANDS = -2137.74864909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91856977 eV
energy without entropy = -380.93067509 energy(sigma->0) = -380.92260488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8283870E-02 (-0.1412517E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1145577 magnetization
Broyden mixing:
rms(total) = 0.52449E-02 rms(broyden)= 0.52432E-02
rms(prec ) = 0.65776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
5.5985 2.6567 2.4011 1.0714 1.0714 1.1111 1.1111 1.0837 1.0837 0.9540
0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21574.17272069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70171632
PAW double counting = 18767.49611613 -18622.92292546
entropy T*S EENTRO = 0.01195692
eigenvalues EBANDS = -2133.12393495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92685364 eV
energy without entropy = -380.93881056 energy(sigma->0) = -380.93083928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6433176E-02 (-0.5989863E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1144768 magnetization
Broyden mixing:
rms(total) = 0.38701E-02 rms(broyden)= 0.38686E-02
rms(prec ) = 0.48955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
5.6397 2.7867 2.3973 1.4553 1.4553 1.0737 1.0737 1.0415 1.0415 1.0828
0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21575.38979023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69691053
PAW double counting = 18771.72180221 -18627.14858788
entropy T*S EENTRO = 0.01194984
eigenvalues EBANDS = -2131.90850937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93328682 eV
energy without entropy = -380.94523666 energy(sigma->0) = -380.93727010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7791104E-02 (-0.4099151E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1139831 magnetization
Broyden mixing:
rms(total) = 0.19535E-02 rms(broyden)= 0.19530E-02
rms(prec ) = 0.27578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
6.9430 3.4693 2.3785 2.3785 1.0067 1.0067 1.1804 1.1804 1.0099 1.0099
0.8919 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21576.43974792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69092249
PAW double counting = 18780.73047393 -18636.15795348
entropy T*S EENTRO = 0.01191658
eigenvalues EBANDS = -2130.85962761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94107792 eV
energy without entropy = -380.95299450 energy(sigma->0) = -380.94505012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4930193E-02 (-0.2814242E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1138682 magnetization
Broyden mixing:
rms(total) = 0.16777E-02 rms(broyden)= 0.16775E-02
rms(prec ) = 0.20129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
7.1588 3.5176 2.3230 2.3230 1.0481 1.0481 1.3058 1.3058 1.0626 1.0626
1.0141 1.0141 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.46496545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68447597
PAW double counting = 18784.38035597 -18639.80660770
entropy T*S EENTRO = 0.01188242
eigenvalues EBANDS = -2129.83408742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94600811 eV
energy without entropy = -380.95789053 energy(sigma->0) = -380.94996892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1669209E-02 (-0.9464437E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1140954 magnetization
Broyden mixing:
rms(total) = 0.10056E-02 rms(broyden)= 0.10049E-02
rms(prec ) = 0.12961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.5530 3.9158 2.4447 2.4447 1.3203 1.3203 1.0015 1.0015 1.1078 1.1078
1.1116 1.1116 0.9215 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.57610394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67989677
PAW double counting = 18780.96370339 -18636.38940990
entropy T*S EENTRO = 0.01186973
eigenvalues EBANDS = -2129.72057145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94767732 eV
energy without entropy = -380.95954705 energy(sigma->0) = -380.95163390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1427682E-02 (-0.5354476E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1139860 magnetization
Broyden mixing:
rms(total) = 0.55611E-03 rms(broyden)= 0.55586E-03
rms(prec ) = 0.75430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.9385 4.4583 2.5409 2.5409 1.3672 1.3672 1.0218 1.0218 1.1900 1.1900
1.1097 1.1097 0.9243 0.9243 0.9652 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.75862156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67911540
PAW double counting = 18781.55280723 -18636.97898148
entropy T*S EENTRO = 0.01186819
eigenvalues EBANDS = -2129.53823087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94910500 eV
energy without entropy = -380.96097320 energy(sigma->0) = -380.95306107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6456471E-03 (-0.2634215E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1139363 magnetization
Broyden mixing:
rms(total) = 0.49192E-03 rms(broyden)= 0.49168E-03
rms(prec ) = 0.60593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
8.2236 4.9627 2.5761 2.5761 1.6162 1.3661 1.3661 1.1147 1.1147 0.9733
0.9733 1.0625 1.0625 0.9912 0.9912 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.84228110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67851773
PAW double counting = 18781.73383482 -18637.16006245
entropy T*S EENTRO = 0.01186647
eigenvalues EBANDS = -2129.45456420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94975065 eV
energy without entropy = -380.96161712 energy(sigma->0) = -380.95370614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3530666E-03 (-0.9148857E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1139441 magnetization
Broyden mixing:
rms(total) = 0.27949E-03 rms(broyden)= 0.27943E-03
rms(prec ) = 0.36718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
8.4554 5.2343 2.8945 2.5617 2.1652 1.2864 1.2864 1.0077 1.0077 1.0867
1.0867 1.1231 1.1231 1.1022 1.1022 0.9204 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.85646402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67752350
PAW double counting = 18781.12238624 -18636.54859139
entropy T*S EENTRO = 0.01186497
eigenvalues EBANDS = -2129.43976110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95010372 eV
energy without entropy = -380.96196869 energy(sigma->0) = -380.95405871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2143702E-03 (-0.1038579E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1139921 magnetization
Broyden mixing:
rms(total) = 0.27475E-03 rms(broyden)= 0.27457E-03
rms(prec ) = 0.31648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
8.4769 5.5461 3.0997 2.6313 2.1993 1.4418 1.4418 1.1685 1.1685 0.9938
0.9938 1.2050 1.2050 1.0641 1.0641 0.8988 0.8988 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.86470039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67705891
PAW double counting = 18780.46958512 -18635.89563441
entropy T*S EENTRO = 0.01186470
eigenvalues EBANDS = -2129.43143011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95031809 eV
energy without entropy = -380.96218279 energy(sigma->0) = -380.95427299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9652092E-04 (-0.2624936E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1139743 magnetization
Broyden mixing:
rms(total) = 0.17376E-03 rms(broyden)= 0.17372E-03
rms(prec ) = 0.20065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
8.6189 5.9630 3.5257 2.5207 2.3461 1.6349 1.2147 1.2147 1.0108 1.0108
1.2946 1.2946 1.0698 1.0698 1.1526 1.1526 0.9176 0.9176 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.88723472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67748672
PAW double counting = 18780.62530122 -18636.05148007
entropy T*S EENTRO = 0.01186478
eigenvalues EBANDS = -2129.40929063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95041461 eV
energy without entropy = -380.96227939 energy(sigma->0) = -380.95436954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4369328E-04 (-0.2364287E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1139489 magnetization
Broyden mixing:
rms(total) = 0.94213E-04 rms(broyden)= 0.94128E-04
rms(prec ) = 0.11338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
8.6058 6.1434 3.6621 2.4762 2.4762 1.5799 1.1987 1.1987 1.3438 1.3438
1.0119 1.0119 1.2875 1.2875 1.0830 1.0830 0.9581 0.9581 0.9118 0.8931
0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.90544921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67784276
PAW double counting = 18780.80186533 -18636.22811046
entropy T*S EENTRO = 0.01186510
eigenvalues EBANDS = -2129.39140991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95045830 eV
energy without entropy = -380.96232340 energy(sigma->0) = -380.95441334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2049320E-04 (-0.8467468E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1139513 magnetization
Broyden mixing:
rms(total) = 0.53869E-04 rms(broyden)= 0.53830E-04
rms(prec ) = 0.69381E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
8.7494 6.4968 4.1893 2.5833 2.5833 2.1225 1.2130 1.2130 1.4180 1.4180
1.0147 1.0147 1.0830 1.0830 1.2184 1.2184 1.0269 1.0269 0.9119 0.9119
0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.90426973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67763599
PAW double counting = 18780.79053816 -18636.21674362
entropy T*S EENTRO = 0.01186526
eigenvalues EBANDS = -2129.39244294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95047880 eV
energy without entropy = -380.96234406 energy(sigma->0) = -380.95443388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1661863E-04 (-0.7201521E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1139602 magnetization
Broyden mixing:
rms(total) = 0.65732E-04 rms(broyden)= 0.65705E-04
rms(prec ) = 0.72277E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
8.8500 6.7171 4.5058 2.7736 2.4933 2.0955 1.1750 1.1750 1.3143 1.3143
1.0075 1.0075 1.2885 1.2885 1.0701 1.0701 1.1467 1.1467 0.8960 0.8960
0.9499 0.9499 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.90704027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67758298
PAW double counting = 18780.85499096 -18636.28117525
entropy T*S EENTRO = 0.01186556
eigenvalues EBANDS = -2129.38965747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95049541 eV
energy without entropy = -380.96236097 energy(sigma->0) = -380.95445060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4844236E-05 (-0.2489068E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1139602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.84123249
-Hartree energ DENC = -21577.90928902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67761053
PAW double counting = 18780.86292117 -18636.28911740
entropy T*S EENTRO = 0.01186569
eigenvalues EBANDS = -2129.38742932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95050026 eV
energy without entropy = -380.96236595 energy(sigma->0) = -380.95445549
--------------------------------------------------------------------------------------------------------
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 -57.4338 2 -57.3468 3 -57.8948 4 -57.8316 5 -57.3814
6 -58.1123 7 -92.9188 8 -93.3885 9 -92.9586 10 -93.0635
11 -92.7614 12 -93.1969 13 -93.7864 14 -93.2494 15 -92.7739
16 -92.9946 17 -79.2653 18 -79.5007 19 -80.3590 20 -80.1640
21 -79.9914 22 -79.9848 23 -80.5338 24 -80.2177 25 -71.9740
26 -72.2445 27 -72.1647 28 -72.0371 29 -72.4983 30 -72.2482
31 -41.5925 32 -41.4699 33 -43.3235 34 -41.1430 35 -41.1171
36 -41.2301 37 -41.7128 38 -41.7410 39 -41.6731 40 -44.6456
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66 -39.7316 67 -39.8248 68 -39.9373 69 -43.4925 70 -43.5113
71 -42.8733 72 -42.8877
E-fermi : -4.7720 XC(G=0): -1.0247 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -24.4284 2.00000
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109 0.5023 -0.00000
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124 1.0025 0.00000
125 1.0283 0.00000
126 1.0491 0.00000
127 1.0757 0.00000
128 1.0861 0.00000
129 1.1247 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
10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.525 17.984 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.308 0.001 -0.003 8.429 -0.003 0.005
0.003 0.004 0.001 -4.306 0.001 -0.003 8.425 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.417
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0.003 0.004 0.005 -0.001 8.417 -0.010 0.003 -18.605
total augmentation occupancy for first ion, spin component: 1
7.313 -3.108 0.089 0.187 -0.024 0.013 0.029 -0.004
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0.089 -0.068 1.587 -0.002 -0.009 0.137 -0.003 0.005
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0.029 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.004 0.002 0.005 -0.001 0.126 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 4556.15913 4662.05450 6001.61523 570.09055 -542.30872 1139.87136
Hartree 6538.58688 6790.40812 8248.91637 541.81315 -460.89848 1109.94464
E(xc) -722.66996 -723.45635 -723.44454 0.05964 -0.35025 -0.28445
Local -13075.77766-13443.66089-16226.16897 -1117.27673 980.52359 -2251.99421
n-local -66.52536 -61.12848 -59.19667 -2.56506 1.98169 -0.54017
augment 10.85635 10.42008 9.51217 0.02431 1.42902 -0.09409
Kinetic 2740.48019 2738.77002 2721.17259 9.63042 16.59694 7.97753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1276860 -13.8302489 -14.8310668 1.7762755 -3.0262059 4.8806001
in kB -1.0908488 -2.4620568 -2.6402221 0.3162120 -0.5387243 0.8688430
external PRESSURE = -2.0643759 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71104 10.50438 5.10292 -0.078782 0.048584 0.099574
8.28487 7.89131 4.38655 0.002820 0.110450 0.010656
4.38279 9.08236 3.62759 -0.035056 -0.001158 -0.003152
19.48852 12.85553 7.09601 -0.020738 0.619582 -0.412686
16.72914 11.65749 7.68860 2.331575 -1.007607 0.413791
17.60336 15.53353 7.06707 0.208143 -0.082011 -0.056885
8.31130 9.75838 4.47582 0.085872 0.044198 0.052662
5.32257 10.67836 3.89588 -0.007239 -0.040284 0.026093
11.00856 10.72353 5.59837 -1.079197 0.025054 -0.387203
13.41812 9.32856 5.20324 0.398689 1.941882 1.460321
11.47739 8.38887 7.47990 -0.521087 -1.136418 0.342363
18.24170 11.59857 6.53230 -0.175733 -0.053163 1.969878
19.11333 14.57760 6.38831 0.407247 0.366522 0.225594
18.85488 8.48126 6.32288 0.020284 -0.989830 -0.628905
16.86164 6.46320 5.26557 -0.401930 -0.344841 -0.566663
16.72732 7.35752 8.20679 -0.071209 -0.091861 -0.577881
8.70940 10.39013 2.99659 -0.064434 -0.051248 0.076504
9.43558 10.23399 5.58702 -0.115098 0.014529 0.143646
6.06295 11.21665 2.49337 -0.141550 0.083131 -0.155460
4.26223 11.88777 4.32056 -0.223751 0.047471 0.036852
17.70508 11.78264 5.03674 -0.604897 -0.109472 -1.514750
18.73268 10.04750 6.72724 0.218243 0.053095 0.086405
18.92628 14.34537 4.74280 0.096222 -0.187870 0.036415
20.49929 15.53199 6.58549 -0.590095 -0.269048 -0.127898
11.95319 9.36664 6.14348 0.114350 0.169811 -0.613364
10.63001 9.14090 8.79182 0.043574 0.341327 -0.069586
13.49700 11.14887 4.84492 -0.226647 -0.061194 2.420011
17.44659 7.43572 6.56355 0.446629 0.958286 1.276713
17.81694 7.73586 9.48404 -1.191409 -0.495185 -0.699586
17.88528 5.20091 4.67961 0.464407 -0.284416 -0.035567
6.37859 9.93398 5.98879 -0.023348 0.021724 -0.052116
6.97409 11.51760 5.46619 -0.036282 -0.105432 -0.062688
7.95774 10.82831 2.54544 0.004485 -0.001467 -0.010217
8.12616 7.43036 5.37088 -0.009357 -0.010109 0.047205
9.23557 7.51177 3.98526 0.025161 0.005095 -0.012771
7.48354 7.55897 3.71315 -0.052530 -0.078409 -0.057063
3.58670 9.21049 2.88037 -0.043403 -0.020550 -0.045442
3.91440 8.73713 4.56286 -0.006717 0.001091 0.006723
5.04498 8.27639 3.27850 0.018632 0.012855 -0.013460
5.49529 11.65876 1.83754 0.102948 -0.062466 0.091565
3.41067 11.62340 4.70479 0.068360 0.041046 -0.035265
11.45004 11.12798 4.23107 -0.704441 -0.109480 0.204336
11.07524 11.91129 6.54135 0.103402 -0.261250 -0.079273
14.44852 8.77304 6.17366 -0.058639 0.136763 -0.394781
13.60662 8.60083 3.93863 -0.320670 -0.135501 -0.389488
10.51152 7.32588 6.95347 0.329706 0.339331 0.271079
12.69044 7.72098 8.07998 -0.146733 0.207880 -0.204604
9.69099 9.50286 8.63014 -0.054575 -0.117808 -0.095491
11.09990 9.77461 9.44037 0.133371 -0.147236 -0.094174
14.51547 11.31305 4.74812 -0.248205 0.879427 0.396843
12.96298 11.79144 5.74210 2.749617 -2.112537 -2.944593
19.17891 12.88837 8.14860 0.477214 0.130637 0.365482
20.58698 12.67256 6.99660 -0.648051 -0.007510 0.033890
18.05480 12.48132 4.46608 0.157385 0.345625 -0.073929
16.91605 11.86943 8.78094 -0.212810 -0.440775 -0.966459
16.50690 10.60256 7.44383 -0.910955 0.193282 0.713490
16.05109 12.32656 7.26309 -1.648900 1.103949 -0.529703
17.56661 16.55067 6.62500 0.126052 -0.238875 0.032064
17.65168 15.66366 8.16169 0.026267 -0.047412 -0.043405
16.62967 15.06413 6.83762 0.227030 -0.094613 -0.002826
19.10897 15.07981 4.13936 0.015773 0.124787 0.007147
20.47040 16.15175 7.33054 0.038072 0.074834 0.004258
19.15147 8.35114 4.83828 -0.013295 0.042023 0.354926
20.01664 8.02073 7.13340 -0.012035 -0.165326 -0.018305
15.59823 5.80313 5.74943 0.180822 0.140807 -0.017618
16.60690 7.31665 4.06119 0.006597 -0.047377 0.097485
15.62409 8.35738 8.36838 0.103293 -0.072488 -0.080813
16.18808 5.96610 8.35166 0.111730 0.117440 0.048975
17.94944 8.69089 9.71166 0.247501 1.119965 0.399577
18.60141 7.17168 9.69605 1.045197 -0.643500 0.295912
18.63375 5.41887 4.01261 -0.272336 -0.022354 0.207392
18.17976 4.42421 5.28341 -0.164538 0.285598 -0.181756
-----------------------------------------------------------------------------------
total drift: 0.002711 0.011599 -0.005951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.9505002591 eV
energy without entropy= -380.9623659518 energy(sigma->0) = -380.95445549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.498 0.013 2.184
2 0.672 1.506 0.017 2.196
3 0.672 1.505 0.017 2.194
4 0.671 1.482 0.013 2.166
5 0.670 1.513 0.018 2.201
6 0.669 1.485 0.017 2.171
7 0.669 0.964 0.335 1.968
8 0.674 0.966 0.322 1.962
9 0.682 0.967 0.274 1.923
10 0.684 0.947 0.206 1.837
11 0.675 0.973 0.238 1.887
12 0.670 0.988 0.367 2.025
13 0.669 0.927 0.296 1.892
14 0.671 0.956 0.275 1.901
15 0.678 0.985 0.244 1.907
16 0.679 0.967 0.225 1.871
17 1.244 2.948 0.010 4.202
18 1.238 2.972 0.005 4.215
19 1.242 2.951 0.010 4.203
20 1.245 2.944 0.010 4.200
21 1.240 2.986 0.010 4.236
22 1.235 2.992 0.005 4.231
23 1.241 2.955 0.010 4.206
24 1.247 2.930 0.010 4.188
25 0.973 2.213 0.006 3.193
26 0.967 2.222 0.014 3.203
27 0.991 2.073 0.012 3.077
28 0.975 2.180 0.006 3.160
29 0.963 2.268 0.015 3.247
30 0.964 2.223 0.014 3.201
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 0.163 0.002 0.000 0.165
37 0.162 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 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.150 0.001 0.000 0.150
44 0.149 0.001 0.000 0.149
45 0.152 0.001 0.000 0.153
46 0.148 0.001 0.000 0.149
47 0.149 0.001 0.000 0.150
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.157 0.004 0.000 0.161
51 0.123 0.002 0.000 0.125
52 0.161 0.002 0.000 0.163
53 0.155 0.002 0.000 0.157
54 0.151 0.006 0.000 0.158
55 0.156 0.002 0.000 0.158
56 0.160 0.002 0.000 0.162
57 0.174 0.003 0.000 0.177
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.161
62 0.155 0.006 0.000 0.162
63 0.149 0.001 0.000 0.150
64 0.153 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.168 0.005 0.000 0.173
70 0.168 0.005 0.000 0.173
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.09 55.60 3.02 91.71
total amount of memory used by VASP MPI-rank0 563052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8020. 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): 663.779
User time (sec): 595.169
System time (sec): 68.610
Elapsed time (sec): 665.016
Maximum memory used (kb): 1292704.
Average memory used (kb): N/A
Minor page faults: 343427
Major page faults: 0
Voluntary context switches: 12171