iterations/neb0_image03_iter56_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 09:47:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.259 0.397 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.558 0.580 0.504- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.64 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.349- 42 1.48 43 1.50 18 1.66 25 1.74
10 0.442 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74
11 0.368 0.424 0.473- 46 1.50 47 1.50 26 1.72 25 1.75
12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 63 1.48 64 1.50 22 1.65 28 1.73
15 0.578 0.320 0.375- 66 1.47 65 1.49 30 1.72 28 1.81
16 0.572 0.365 0.570- 68 1.48 67 1.50 28 1.72 29 1.75
17 0.274 0.521 0.173- 33 0.99 7 1.65
18 0.302 0.512 0.342- 7 1.64 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.97 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.66
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.477 0.390- 10 1.74 9 1.74 11 1.75
26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73
28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.81
29 0.608 0.385 0.657- 69 1.04 70 1.06 16 1.75
30 0.612 0.257 0.338- 72 1.00 71 1.02 15 1.72
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.11
33 0.249 0.544 0.143- 17 0.99
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.400- 10 1.49
45 0.444 0.456 0.250- 10 1.50
46 0.336 0.374 0.432- 11 1.50
47 0.407 0.389 0.512- 11 1.50
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.579 0.410- 27 1.01
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.97
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.541 0.474- 5 1.10
57 0.542 0.629 0.491- 5 1.11
58 0.602 0.826 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.48
64 0.683 0.401 0.503- 14 1.50
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.298- 15 1.47
67 0.535 0.414 0.580- 16 1.50
68 0.556 0.296 0.584- 16 1.48
69 0.614 0.435 0.674- 29 1.04
70 0.636 0.355 0.673- 29 1.06
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.378- 30 1.00
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)
0.208115640 0.528128610 0.313758760
0.259490950 0.397406990 0.266239910
0.129503530 0.457183280 0.215261790
0.653543070 0.638353390 0.498321710
0.557644610 0.579691520 0.504348870
0.602597160 0.775070830 0.497627830
0.262075210 0.490643100 0.272239810
0.161446560 0.536550030 0.233125530
0.353422280 0.540418020 0.348724700
0.441500780 0.475102360 0.347132280
0.367575440 0.423587770 0.472730040
0.613813010 0.574826190 0.452010750
0.650524340 0.725120500 0.453220340
0.643407490 0.421251790 0.446683070
0.578083480 0.319827720 0.375217530
0.572480660 0.364679850 0.569521080
0.273937690 0.521246360 0.172927180
0.301753510 0.511709310 0.342023090
0.185709800 0.562807010 0.138841780
0.126298870 0.597616220 0.261708810
0.608953550 0.583181590 0.342865350
0.634026750 0.499740050 0.475432500
0.647232940 0.713333040 0.342621690
0.697843150 0.766942600 0.469249240
0.387762980 0.477476000 0.390495290
0.338309290 0.460495490 0.558506140
0.461929710 0.555885950 0.349802450
0.598118620 0.370059080 0.467149930
0.608194720 0.384848480 0.657374590
0.612381610 0.256767130 0.338309090
0.196492640 0.500001770 0.372501350
0.216102290 0.579076230 0.337421330
0.248876070 0.544021200 0.143243880
0.254121830 0.374061110 0.331892520
0.291171310 0.378081470 0.239426620
0.232726530 0.380878540 0.221199080
0.103164420 0.463882100 0.165163280
0.113750620 0.439919220 0.277429590
0.151551940 0.416866940 0.191874740
0.166941630 0.585991820 0.096081680
0.097692150 0.584652650 0.286659980
0.369955240 0.561369860 0.259802580
0.351892120 0.599336510 0.410811410
0.466366900 0.424001480 0.399633770
0.443511410 0.455851200 0.250438060
0.336218290 0.373846880 0.432461180
0.407207350 0.388715430 0.512009200
0.306619920 0.477024070 0.546667520
0.353835040 0.491718840 0.601731410
0.487185900 0.569023970 0.307912710
0.465972740 0.578607560 0.409705420
0.649060430 0.639744780 0.571340770
0.687780990 0.620525920 0.485876380
0.622294870 0.623727510 0.319299350
0.557707820 0.571910030 0.576760830
0.536823250 0.540675970 0.473659250
0.541867630 0.628680140 0.490530890
0.601600210 0.825501790 0.468507620
0.604753880 0.780684880 0.570543460
0.570435620 0.750913380 0.483079340
0.654022920 0.750895270 0.304482250
0.697920240 0.801902160 0.514510570
0.654593720 0.416321550 0.351139420
0.682613610 0.400981440 0.502641510
0.536317790 0.288867650 0.410363550
0.569954130 0.363279120 0.297888860
0.535274650 0.413910160 0.579531430
0.556431520 0.295574200 0.583963030
0.614362310 0.434505230 0.673974410
0.636082380 0.354651860 0.672533260
0.637002050 0.268321640 0.293653130
0.621744250 0.218848910 0.377990350
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)
0.20811564 0.52812861 0.31375876
0.25949095 0.39740699 0.26623991
0.12950353 0.45718328 0.21526179
0.65354307 0.63835339 0.49832171
0.55764461 0.57969152 0.50434887
0.60259716 0.77507083 0.49762783
0.26207521 0.49064310 0.27223981
0.16144656 0.53655003 0.23312553
0.35342228 0.54041802 0.34872470
0.44150078 0.47510236 0.34713228
0.36757544 0.42358777 0.47273004
0.61381301 0.57482619 0.45201075
0.65052434 0.72512050 0.45322034
0.64340749 0.42125179 0.44668307
0.57808348 0.31982772 0.37521753
0.57248066 0.36467985 0.56952108
0.27393769 0.52124636 0.17292718
0.30175351 0.51170931 0.34202309
0.18570980 0.56280701 0.13884178
0.12629887 0.59761622 0.26170881
0.60895355 0.58318159 0.34286535
0.63402675 0.49974005 0.47543250
0.64723294 0.71333304 0.34262169
0.69784315 0.76694260 0.46924924
0.38776298 0.47747600 0.39049529
0.33830929 0.46049549 0.55850614
0.46192971 0.55588595 0.34980245
0.59811862 0.37005908 0.46714993
0.60819472 0.38484848 0.65737459
0.61238161 0.25676713 0.33830909
0.19649264 0.50000177 0.37250135
0.21610229 0.57907623 0.33742133
0.24887607 0.54402120 0.14324388
0.25412183 0.37406111 0.33189252
0.29117131 0.37808147 0.23942662
0.23272653 0.38087854 0.22119908
0.10316442 0.46388210 0.16516328
0.11375062 0.43991922 0.27742959
0.15155194 0.41686694 0.19187474
0.16694163 0.58599182 0.09608168
0.09769215 0.58465265 0.28665998
0.36995524 0.56136986 0.25980258
0.35189212 0.59933651 0.41081141
0.46636690 0.42400148 0.39963377
0.44351141 0.45585120 0.25043806
0.33621829 0.37384688 0.43246118
0.40720735 0.38871543 0.51200920
0.30661992 0.47702407 0.54666752
0.35383504 0.49171884 0.60173141
0.48718590 0.56902397 0.30791271
0.46597274 0.57860756 0.40970542
0.64906043 0.63974478 0.57134077
0.68778099 0.62052592 0.48587638
0.62229487 0.62372751 0.31929935
0.55770782 0.57191003 0.57676083
0.53682325 0.54067597 0.47365925
0.54186763 0.62868014 0.49053089
0.60160021 0.82550179 0.46850762
0.60475388 0.78068488 0.57054346
0.57043562 0.75091338 0.48307934
0.65402292 0.75089527 0.30448225
0.69792024 0.80190216 0.51451057
0.65459372 0.41632155 0.35113942
0.68261361 0.40098144 0.50264151
0.53631779 0.28886765 0.41036355
0.56995413 0.36327912 0.29788886
0.53527465 0.41391016 0.57953143
0.55643152 0.29557420 0.58396303
0.61436231 0.43450523 0.67397441
0.63608238 0.35465186 0.67253326
0.63700205 0.26832164 0.29365313
0.62174425 0.21884891 0.37799035
position of ions in cartesian coordinates (Angst):
6.24346920 10.56257220 4.70638140
7.78472850 7.94813980 3.99359865
3.88510590 9.14366560 3.22892685
19.60629210 12.76706780 7.47482565
16.72933830 11.59383040 7.56523305
18.07791480 15.50141660 7.46441745
7.86225630 9.81286200 4.08359715
4.84339680 10.73100060 3.49688295
10.60266840 10.80836040 5.23087050
13.24502340 9.50204720 5.20698420
11.02726320 8.47175540 7.09095060
18.41439030 11.49652380 6.78016125
19.51573020 14.50241000 6.79830510
19.30222470 8.42503580 6.70024605
17.34250440 6.39655440 5.62826295
17.17441980 7.29359700 8.54281620
8.21813070 10.42492720 2.59390770
9.05260530 10.23418620 5.13034635
5.57129400 11.25614020 2.08262670
3.78896610 11.95232440 3.92563215
18.26860650 11.66363180 5.14298025
19.02080250 9.99480100 7.13148750
19.41698820 14.26666080 5.13932535
20.93529450 15.33885200 7.03873860
11.63288940 9.54952000 5.85742935
10.14927870 9.20990980 8.37759210
13.85789130 11.11771900 5.24703675
17.94355860 7.40118160 7.00724895
18.24584160 7.69696960 9.86061885
18.37144830 5.13534260 5.07463635
5.89477920 10.00003540 5.58752025
6.48306870 11.58152460 5.06131995
7.46628210 10.88042400 2.14865820
7.62365490 7.48122220 4.97838780
8.73513930 7.56162940 3.59139930
6.98179590 7.61757080 3.31798620
3.09493260 9.27764200 2.47744920
3.41251860 8.79838440 4.16144385
4.54655820 8.33733880 2.87812110
5.00824890 11.71983640 1.44122520
2.93076450 11.69305300 4.29989970
11.09865720 11.22739720 3.89703870
10.55676360 11.98673020 6.16217115
13.99100700 8.48002960 5.99450655
13.30534230 9.11702400 3.75657090
10.08654870 7.47693760 6.48691770
12.21622050 7.77430860 7.68013800
9.19859760 9.54048140 8.20001280
10.61505120 9.83437680 9.02597115
14.61557700 11.38047940 4.61869065
13.97918220 11.57215120 6.14558130
19.47181290 12.79489560 8.57011155
20.63342970 12.41051840 7.28814570
18.66884610 12.47455020 4.78949025
16.73123460 11.43820060 8.65141245
16.10469750 10.81351940 7.10488875
16.25602890 12.57360280 7.35796335
18.04800630 16.51003580 7.02761430
18.14261640 15.61369760 8.55815190
17.11306860 15.01826760 7.24619010
19.62068760 15.01790540 4.56723375
20.93760720 16.03804320 7.71765855
19.63781160 8.32643100 5.26709130
20.47840830 8.01962880 7.53962265
16.08953370 5.77735300 6.15545325
17.09862390 7.26558240 4.46833290
16.05823950 8.27820320 8.69297145
16.69294560 5.91148400 8.75944545
18.43086930 8.69010460 10.10961615
19.08247140 7.09303720 10.08799890
19.11006150 5.36643280 4.40479695
18.65232750 4.37697820 5.66985525
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2384
Maximum index for augmentation-charges 1419 (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) : 0.1447194E+04 (-0.4419203E+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 = 14169.46985788
-Hartree energ DENC = -19689.34138700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73557298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00281751
eigenvalues EBANDS = -1102.51767330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19350523 eV
energy without entropy = 1447.19632274 energy(sigma->0) = 1447.19444440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220196E+04 (-0.1143939E+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 = 14169.46985788
-Hartree energ DENC = -19689.34138700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73557298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05641672
eigenvalues EBANDS = -2322.77291410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.99749866 eV
energy without entropy = 226.94108193 energy(sigma->0) = 226.97869308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5890955E+03 (-0.5860056E+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 = 14169.46985788
-Hartree energ DENC = -19689.34138700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73557298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04772952
eigenvalues EBANDS = -2911.85974424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.09801868 eV
energy without entropy = -362.14574820 energy(sigma->0) = -362.11392852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7108934E+02 (-0.7082485E+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 = 14169.46985788
-Hartree energ DENC = -19689.34138700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73557298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938274
eigenvalues EBANDS = -2982.94073747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18735869 eV
energy without entropy = -433.22674143 energy(sigma->0) = -433.20048627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1602510E+01 (-0.1599766E+01)
number of electron 183.9999930 magnetization
augmentation part 8.2754541 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -19689.34138700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73557298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951284
eigenvalues EBANDS = -2984.54337788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78986900 eV
energy without entropy = -434.82938185 energy(sigma->0) = -434.80303995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584450E+02 (-0.1477237E+02)
number of electron 183.9999950 magnetization
augmentation part 6.3823869 magnetization
Broyden mixing:
rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01
rms(prec ) = 0.21200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20117.81060319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01446540
PAW double counting = 10123.86176476 -9978.36402643
entropy T*S EENTRO = 0.03266400
eigenvalues EBANDS = -2530.39119459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94536657 eV
energy without entropy = -388.97803058 energy(sigma->0) = -388.95625457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3491899E+01 (-0.1278666E+01)
number of electron 183.9999951 magnetization
augmentation part 6.0902576 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20259.80551996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19698027
PAW double counting = 15025.90168387 -14881.11818354
entropy T*S EENTRO = 0.05147065
eigenvalues EBANDS = -2392.39146208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45346731 eV
energy without entropy = -385.50493796 energy(sigma->0) = -385.47062419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1413813E+01 (-0.2456901E+00)
number of electron 183.9999951 magnetization
augmentation part 6.1877344 magnetization
Broyden mixing:
rms(total) = 0.44250E+00 rms(broyden)= 0.44244E+00
rms(prec ) = 0.46162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.2452 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20332.46543234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.13749847
PAW double counting = 17210.84777334 -17066.27086963
entropy T*S EENTRO = 0.02765026
eigenvalues EBANDS = -2322.02783752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03965395 eV
energy without entropy = -384.06730421 energy(sigma->0) = -384.04887070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5844576E+00 (-0.8909838E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1649528 magnetization
Broyden mixing:
rms(total) = 0.15023E+00 rms(broyden)= 0.14999E+00
rms(prec ) = 0.17086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.2836 1.0280 1.0280 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20414.33712388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24064982
PAW double counting = 18893.54624563 -18749.27197976
entropy T*S EENTRO = 0.05002233
eigenvalues EBANDS = -2243.39457400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45519638 eV
energy without entropy = -383.50521871 energy(sigma->0) = -383.47187049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5632129E-01 (-0.9074931E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1500538 magnetization
Broyden mixing:
rms(total) = 0.11390E+00 rms(broyden)= 0.11358E+00
rms(prec ) = 0.13148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.2524 1.2861 1.0036 1.0036 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20431.94196040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77300164
PAW double counting = 18986.64708219 -18842.35575227
entropy T*S EENTRO = 0.04453189
eigenvalues EBANDS = -2226.27734162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39887509 eV
energy without entropy = -383.44340698 energy(sigma->0) = -383.41371905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2767815E-01 (-0.3163900E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1471538 magnetization
Broyden mixing:
rms(total) = 0.11641E+00 rms(broyden)= 0.11606E+00
rms(prec ) = 0.13162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.2960 1.1994 0.8502 0.8014 0.8014 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20444.67720073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01907450
PAW double counting = 18995.98669477 -18851.64983540
entropy T*S EENTRO = 0.04929904
eigenvalues EBANDS = -2213.81079259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37119694 eV
energy without entropy = -383.42049597 energy(sigma->0) = -383.38762995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2150062E-01 (-0.1120420E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1449615 magnetization
Broyden mixing:
rms(total) = 0.84026E-01 rms(broyden)= 0.83719E-01
rms(prec ) = 0.10088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.1988 1.5079 1.0126 1.0126 0.7782 0.7782 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20448.12023083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10760560
PAW double counting = 19013.06552921 -18868.72565714
entropy T*S EENTRO = 0.05125506
eigenvalues EBANDS = -2210.43976168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34969631 eV
energy without entropy = -383.40095137 energy(sigma->0) = -383.36678133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1317591E-01 (-0.3323741E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1473804 magnetization
Broyden mixing:
rms(total) = 0.83446E-01 rms(broyden)= 0.83119E-01
rms(prec ) = 0.97389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.3046 2.3046 1.0952 1.0952 0.7756 0.6768 0.6768 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20461.25524333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30364881
PAW double counting = 18985.76098072 -18841.37679560
entropy T*S EENTRO = 0.05380653
eigenvalues EBANDS = -2197.53448101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33652040 eV
energy without entropy = -383.39032693 energy(sigma->0) = -383.35445591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2160117E-01 (-0.2641608E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1461251 magnetization
Broyden mixing:
rms(total) = 0.64906E-01 rms(broyden)= 0.64885E-01
rms(prec ) = 0.75187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.6281 2.6281 1.1028 1.1028 0.7071 0.7071 0.9412 0.6561 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20481.49172003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63168338
PAW double counting = 18965.65935428 -18821.21653893
entropy T*S EENTRO = 0.05119680
eigenvalues EBANDS = -2177.66045819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31491923 eV
energy without entropy = -383.36611603 energy(sigma->0) = -383.33198483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4509199E-02 (-0.3959749E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1414138 magnetization
Broyden mixing:
rms(total) = 0.35108E-01 rms(broyden)= 0.34744E-01
rms(prec ) = 0.42441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.6560 2.6560 1.0974 1.0974 0.9406 0.6798 0.6798 0.5593 0.5593 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20494.70089088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84114735
PAW double counting = 18959.30333900 -18814.83907089
entropy T*S EENTRO = 0.04863882
eigenvalues EBANDS = -2164.67513691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31041003 eV
energy without entropy = -383.35904885 energy(sigma->0) = -383.32662297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2714921E-02 (-0.7988542E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1414951 magnetization
Broyden mixing:
rms(total) = 0.16130E-01 rms(broyden)= 0.16109E-01
rms(prec ) = 0.23993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.9824 2.5779 1.0916 1.0916 0.9486 0.9486 0.6463 0.6463 0.7113 0.7113
0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20498.06063405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87548307
PAW double counting = 18952.07448782 -18807.60859331
entropy T*S EENTRO = 0.04888363
eigenvalues EBANDS = -2161.35431559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31312496 eV
energy without entropy = -383.36200859 energy(sigma->0) = -383.32941950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7864473E-02 (-0.2918919E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1404497 magnetization
Broyden mixing:
rms(total) = 0.17831E-01 rms(broyden)= 0.17781E-01
rms(prec ) = 0.22753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
3.6121 2.5015 1.3502 1.3502 1.0526 1.0526 0.9187 0.6563 0.6563 0.5760
0.5760 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20506.71141421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96522441
PAW double counting = 18940.30903391 -18795.83647097
entropy T*S EENTRO = 0.04884174
eigenvalues EBANDS = -2152.80776778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32098943 eV
energy without entropy = -383.36983117 energy(sigma->0) = -383.33727001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9864139E-02 (-0.5494929E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1389043 magnetization
Broyden mixing:
rms(total) = 0.19022E-01 rms(broyden)= 0.18941E-01
rms(prec ) = 0.22332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
4.0041 2.4930 2.0129 1.2011 0.9052 0.9052 0.9178 0.9178 0.6465 0.6465
0.5616 0.5616 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20515.53296812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03403843
PAW double counting = 18924.65416653 -18780.17435318
entropy T*S EENTRO = 0.04901575
eigenvalues EBANDS = -2144.07231644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33085357 eV
energy without entropy = -383.37986931 energy(sigma->0) = -383.34719215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7411857E-02 (-0.3094122E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1397100 magnetization
Broyden mixing:
rms(total) = 0.17098E-01 rms(broyden)= 0.17009E-01
rms(prec ) = 0.19333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
4.7224 2.3708 2.3708 1.2530 1.0697 1.0697 0.9783 0.9783 0.6605 0.6605
0.2742 0.6383 0.5443 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20520.30905964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06043564
PAW double counting = 18919.00692196 -18774.52761174
entropy T*S EENTRO = 0.04926556
eigenvalues EBANDS = -2139.32978068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33826542 eV
energy without entropy = -383.38753099 energy(sigma->0) = -383.35468728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8132952E-02 (-0.9993285E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1397645 magnetization
Broyden mixing:
rms(total) = 0.65216E-02 rms(broyden)= 0.65040E-02
rms(prec ) = 0.77834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
5.3510 2.4944 2.4944 1.3654 1.3654 1.0858 1.0858 0.9608 0.6598 0.6598
0.6980 0.6980 0.2742 0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20523.99330040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06827198
PAW double counting = 18917.80001949 -18773.31910167
entropy T*S EENTRO = 0.04913002
eigenvalues EBANDS = -2135.66298126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34639838 eV
energy without entropy = -383.39552839 energy(sigma->0) = -383.36277505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6730535E-02 (-0.6791969E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1391967 magnetization
Broyden mixing:
rms(total) = 0.47841E-02 rms(broyden)= 0.47645E-02
rms(prec ) = 0.54789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
6.1431 2.8396 2.4332 1.5506 1.5506 1.0917 1.0100 1.0100 0.6604 0.6604
0.8430 0.8430 0.2742 0.6577 0.5496 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20525.93520181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06876727
PAW double counting = 18920.23165237 -18775.75100224
entropy T*S EENTRO = 0.04891179
eigenvalues EBANDS = -2133.72781977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35312891 eV
energy without entropy = -383.40204071 energy(sigma->0) = -383.36943284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4966922E-02 (-0.2718044E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1392389 magnetization
Broyden mixing:
rms(total) = 0.30614E-02 rms(broyden)= 0.30605E-02
rms(prec ) = 0.35420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
6.7480 3.0093 2.3643 1.5570 1.5570 1.2226 1.0499 1.0499 0.9008 0.9008
0.6604 0.6604 0.2742 0.7342 0.6653 0.5534 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20526.97927173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06423859
PAW double counting = 18923.94615163 -18779.46471433
entropy T*S EENTRO = 0.04892089
eigenvalues EBANDS = -2132.68498436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35809583 eV
energy without entropy = -383.40701672 energy(sigma->0) = -383.37440280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2084133E-02 (-0.5424680E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1391882 magnetization
Broyden mixing:
rms(total) = 0.30799E-02 rms(broyden)= 0.30789E-02
rms(prec ) = 0.34905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
7.1631 3.3470 2.1922 2.0589 1.4477 1.4477 1.1437 1.1437 1.0279 1.0279
0.6603 0.6603 0.7983 0.7983 0.2742 0.6618 0.5513 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.35491285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06149510
PAW double counting = 18924.70181749 -18780.21994592
entropy T*S EENTRO = 0.04893888
eigenvalues EBANDS = -2132.30913615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36017997 eV
energy without entropy = -383.40911885 energy(sigma->0) = -383.37649293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3163706E-02 (-0.1924306E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1391832 magnetization
Broyden mixing:
rms(total) = 0.10610E-02 rms(broyden)= 0.10469E-02
rms(prec ) = 0.13052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
7.5756 3.8984 2.3978 2.3978 1.5155 1.5155 1.0902 1.0557 1.0557 0.9412
0.9412 0.6604 0.6604 0.2742 0.7692 0.7692 0.7048 0.5516 0.5516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.61421885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05518692
PAW double counting = 18927.11639414 -18782.63429706
entropy T*S EENTRO = 0.04889653
eigenvalues EBANDS = -2132.04686883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36334367 eV
energy without entropy = -383.41224020 energy(sigma->0) = -383.37964252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1156187E-02 (-0.5430100E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1391045 magnetization
Broyden mixing:
rms(total) = 0.10491E-02 rms(broyden)= 0.10481E-02
rms(prec ) = 0.11874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
7.6809 4.0326 2.3876 2.3876 1.5242 1.5242 1.1215 1.1215 1.0754 0.9462
0.9462 0.6604 0.6604 0.2742 0.7716 0.7716 0.7606 0.6631 0.5507 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.71310192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05334836
PAW double counting = 18928.07235748 -18783.59014744
entropy T*S EENTRO = 0.04887378
eigenvalues EBANDS = -2131.94739359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36449986 eV
energy without entropy = -383.41337364 energy(sigma->0) = -383.38079112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3700834E-03 (-0.9138954E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1391302 magnetization
Broyden mixing:
rms(total) = 0.11941E-02 rms(broyden)= 0.11930E-02
rms(prec ) = 0.13425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
8.0434 4.4267 2.6265 2.6265 1.6761 1.6761 1.2506 1.1162 1.1162 0.9883
0.9883 1.0126 1.0126 0.6604 0.6604 0.2742 0.7643 0.7643 0.6676 0.5512
0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.73880902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05273856
PAW double counting = 18927.83760107 -18783.35531913
entropy T*S EENTRO = 0.04887434
eigenvalues EBANDS = -2131.92151924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36486994 eV
energy without entropy = -383.41374429 energy(sigma->0) = -383.38116139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5408016E-03 (-0.2716189E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1391223 magnetization
Broyden mixing:
rms(total) = 0.64231E-03 rms(broyden)= 0.63979E-03
rms(prec ) = 0.69413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
8.2510 5.1190 2.7227 2.5557 1.7672 1.7672 1.0873 1.0873 1.2621 0.6604
0.6604 1.0656 1.0656 1.0456 1.0456 0.2742 0.5511 0.5511 0.7755 0.7755
0.7864 0.6653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.78560899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05226428
PAW double counting = 18927.17743390 -18782.69500814
entropy T*S EENTRO = 0.04888195
eigenvalues EBANDS = -2131.87493721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36541074 eV
energy without entropy = -383.41429269 energy(sigma->0) = -383.38170473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1396107E-03 (-0.3998311E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1391081 magnetization
Broyden mixing:
rms(total) = 0.47629E-03 rms(broyden)= 0.47601E-03
rms(prec ) = 0.51873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
8.3547 5.1950 2.6416 2.6416 1.8385 1.8385 1.2030 1.2030 1.3939 0.6604
0.6604 0.9831 0.9831 1.1095 1.1095 0.2742 0.9062 0.9062 0.5511 0.5511
0.7337 0.7337 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.80169305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05229658
PAW double counting = 18927.27178444 -18782.78946998
entropy T*S EENTRO = 0.04888045
eigenvalues EBANDS = -2131.85891227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36555035 eV
energy without entropy = -383.41443080 energy(sigma->0) = -383.38184384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8960941E-04 (-0.3728388E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1390947 magnetization
Broyden mixing:
rms(total) = 0.21061E-03 rms(broyden)= 0.21038E-03
rms(prec ) = 0.24987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
8.4150 5.4254 2.7762 2.7059 1.8723 1.8723 1.2317 1.2317 1.2947 1.2947
0.6604 0.6604 0.2742 0.9640 0.9640 0.9973 0.9973 0.9824 0.5511 0.5511
0.8408 0.7592 0.7592 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.81614343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05225349
PAW double counting = 18926.99496655 -18782.51274498
entropy T*S EENTRO = 0.04889024
eigenvalues EBANDS = -2131.84442529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36563996 eV
energy without entropy = -383.41453020 energy(sigma->0) = -383.38193671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4498614E-04 (-0.1237578E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1390992 magnetization
Broyden mixing:
rms(total) = 0.12957E-03 rms(broyden)= 0.12917E-03
rms(prec ) = 0.16004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
8.5224 5.5222 2.7013 2.7013 2.0665 2.0665 1.3674 1.3674 1.5189 1.5189
0.6604 0.6604 0.2742 1.0370 1.0370 0.9621 0.9621 0.9927 0.9927 0.5511
0.5511 0.8759 0.7466 0.7466 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.81980832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05208038
PAW double counting = 18926.80168306 -18782.31945734
entropy T*S EENTRO = 0.04889365
eigenvalues EBANDS = -2131.84063985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36568495 eV
energy without entropy = -383.41457860 energy(sigma->0) = -383.38198283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5758100E-04 (-0.1545275E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1391083 magnetization
Broyden mixing:
rms(total) = 0.11632E-03 rms(broyden)= 0.11618E-03
rms(prec ) = 0.13443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
8.6788 6.1076 3.6591 2.8879 2.3311 1.9350 1.9350 1.2158 1.2158 1.2838
1.1201 1.1201 0.6604 0.6604 0.2742 1.0059 1.0059 1.0037 1.0037 0.5511
0.5511 0.8345 0.8345 0.7399 0.7399 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.83234076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05200105
PAW double counting = 18926.72171678 -18782.23953374
entropy T*S EENTRO = 0.04889583
eigenvalues EBANDS = -2131.82804516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36574253 eV
energy without entropy = -383.41463836 energy(sigma->0) = -383.38204114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2723200E-04 (-0.1082811E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1391130 magnetization
Broyden mixing:
rms(total) = 0.13475E-03 rms(broyden)= 0.13472E-03
rms(prec ) = 0.14215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
8.6981 6.1155 3.6511 2.7410 2.3423 1.9667 1.9667 1.2706 1.2706 1.2942
1.1603 1.1603 0.6604 0.6604 0.2742 1.0181 1.0181 0.9895 0.9895 0.5511
0.5511 0.8426 0.6614 0.7706 0.7706 0.7741 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.84032746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05204665
PAW double counting = 18926.64322141 -18782.16106964
entropy T*S EENTRO = 0.04889557
eigenvalues EBANDS = -2131.82009977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36576976 eV
energy without entropy = -383.41466533 energy(sigma->0) = -383.38206829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3179208E-05 (-0.4299837E-07)
number of electron 183.9999951 magnetization
augmentation part 6.1391130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14169.46985788
-Hartree energ DENC = -20527.84215240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05214011
PAW double counting = 18926.69954639 -18782.21739352
entropy T*S EENTRO = 0.04889450
eigenvalues EBANDS = -2131.81837149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36577294 eV
energy without entropy = -383.41466744 energy(sigma->0) = -383.38207111
--------------------------------------------------------------------------------------------------------
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 -57.5182 2 -57.3625 3 -57.9358 4 -57.6461 5 -57.5587
6 -58.0544 7 -92.9964 8 -93.4710 9 -93.0736 10 -92.7923
11 -92.7596 12 -93.1559 13 -93.5902 14 -93.1087 15 -92.9611
16 -92.8051 17 -79.3305 18 -79.7261 19 -80.4030 20 -80.1922
21 -79.5808 22 -79.6979 23 -80.4872 24 -80.3049 25 -72.0146
26 -72.2150 27 -72.2324 28 -71.9382 29 -72.2943 30 -72.3676
31 -41.6597 32 -41.5497 33 -43.3277 34 -41.1465 35 -41.1105
36 -41.2257 37 -41.7570 38 -41.7769 39 -41.7011 40 -44.7154
41 -44.6112 42 -39.7813 43 -39.6886 44 -39.7347 45 -39.7104
46 -39.6549 47 -39.7215 48 -42.8635 49 -42.9681 50 -42.8859
51 -42.9783 52 -41.7733 53 -41.6856 54 -43.7221 55 -41.4073
56 -41.3226 57 -41.3987 58 -41.8541 59 -41.8792 60 -41.8133
61 -44.8640 62 -44.6811 63 -40.0951 64 -39.7183 65 -39.9371
66 -40.1129 67 -39.6994 68 -39.9434 69 -42.7513 70 -42.6190
71 -43.0284 72 -43.2531
E-fermi : -5.2117 XC(G=0): -1.0358 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0607 2.00000
2 -24.9637 2.00000
3 -24.5069 2.00000
4 -24.3981 2.00000
5 -24.1738 2.00000
6 -24.0557 2.00000
7 -23.6029 2.00000
8 -23.5106 2.00000
9 -20.5679 2.00000
10 -20.5551 2.00000
11 -20.3324 2.00000
12 -20.2033 2.00000
13 -19.6022 2.00000
14 -19.5057 2.00000
15 -17.3127 2.00000
16 -17.1882 2.00000
17 -16.8225 2.00000
18 -16.6538 2.00000
19 -16.3987 2.00000
20 -16.2188 2.00000
21 -13.6914 2.00000
22 -13.5616 2.00000
23 -13.3472 2.00000
24 -13.2249 2.00000
25 -12.8254 2.00000
26 -12.8041 2.00000
27 -12.5495 2.00000
28 -12.4573 2.00000
29 -12.3334 2.00000
30 -12.1136 2.00000
31 -11.7560 2.00000
32 -11.6062 2.00000
33 -11.5287 2.00000
34 -11.3166 2.00000
35 -11.2789 2.00000
36 -11.1521 2.00000
37 -10.5556 2.00000
38 -10.5327 2.00000
39 -10.2665 2.00000
40 -10.1474 2.00000
41 -10.0225 2.00000
42 -9.8902 2.00000
43 -9.8643 2.00000
44 -9.7558 2.00000
45 -9.6809 2.00000
46 -9.6341 2.00000
47 -9.5188 2.00000
48 -9.4988 2.00000
49 -9.4506 2.00000
50 -9.3459 2.00000
51 -9.2892 2.00000
52 -9.1570 2.00000
53 -9.1173 2.00000
54 -9.0669 2.00000
55 -9.0556 2.00000
56 -8.9140 2.00000
57 -8.7958 2.00000
58 -8.6952 2.00000
59 -8.6216 2.00000
60 -8.5716 2.00000
61 -8.5158 2.00000
62 -8.4533 2.00000
63 -8.2540 2.00000
64 -8.1950 2.00000
65 -8.0845 2.00000
66 -8.0362 2.00000
67 -7.9209 2.00000
68 -7.8821 2.00000
69 -7.8483 2.00000
70 -7.7647 2.00000
71 -7.6198 2.00000
72 -7.4737 2.00000
73 -7.4686 2.00000
74 -7.3247 2.00000
75 -7.2992 2.00000
76 -7.1558 2.00000
77 -7.0478 2.00000
78 -6.9788 2.00000
79 -6.8719 2.00000
80 -6.8317 2.00000
81 -6.8152 2.00000
82 -6.7060 2.00000
83 -6.7015 2.00000
84 -6.5419 2.00000
85 -6.1109 2.00000
86 -6.0302 2.00000
87 -5.9232 2.00001
88 -5.8753 2.00003
89 -5.4214 2.05887
90 -5.4003 2.03637
91 -5.3710 1.97817
92 -5.3537 1.92655
93 -0.8479 -0.00000
94 -0.7412 -0.00000
95 -0.4268 -0.00000
96 -0.3424 -0.00000
97 -0.2200 -0.00000
98 -0.1242 -0.00000
99 -0.0515 -0.00000
100 -0.0199 -0.00000
101 0.1603 0.00000
102 0.2332 0.00000
103 0.2724 0.00000
104 0.3346 0.00000
105 0.3796 0.00000
106 0.3834 0.00000
107 0.4986 0.00000
108 0.5184 0.00000
109 0.5444 0.00000
110 0.6147 0.00000
111 0.6277 0.00000
112 0.6417 0.00000
113 0.6699 0.00000
114 0.7056 0.00000
115 0.7497 0.00000
116 0.7615 0.00000
117 0.7923 0.00000
118 0.8101 0.00000
119 0.8276 0.00000
120 0.8490 0.00000
121 0.8932 0.00000
122 0.9145 0.00000
123 0.9294 0.00000
124 1.0318 0.00000
125 1.0587 0.00000
126 1.0778 0.00000
127 1.0835 0.00000
128 1.1146 0.00000
129 1.1669 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.428
-0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.104 0.203 -0.045 0.016 0.032 -0.007
-3.076 1.331 -0.079 -0.160 0.041 -0.009 -0.018 0.004
0.104 -0.079 1.590 -0.002 -0.005 0.137 -0.003 0.006
0.203 -0.160 -0.002 1.589 0.002 -0.003 0.131 -0.002
-0.045 0.041 -0.005 0.002 1.601 0.006 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.006 0.012 -0.001 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4991.79856 3835.68443 5341.97419 628.24393 -457.70073 1328.84487
Hartree 6983.67798 5967.40896 7576.75599 532.70593 -382.51513 1299.10077
E(xc) -723.68225 -723.91810 -723.81596 0.24583 -0.22642 -0.05050
Local -13967.41040-11792.78235-14885.97902 -1153.85223 818.28184 -2632.34916
n-local -64.87921 -62.61440 -63.38827 -0.34210 -1.25427 -3.13701
augment 10.93954 10.16259 9.99918 -0.27968 1.52118 0.10176
Kinetic 2745.17536 2740.96984 2721.51826 -5.64015 20.24070 6.59674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6176672 -12.3262869 -10.1729042 1.0815306 -1.6528295 -0.8925366
in kB -2.0681737 -2.1943219 -1.8109774 0.1925338 -0.2942362 -0.1588891
external PRESSURE = -2.0244910 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
-----------------------------------------------------------------------------------------------
0.955E+02 -.314E+02 -.106E+03 -.942E+02 0.300E+02 0.103E+03 -.114E+01 0.146E+01 0.330E+01 0.158E-03 -.422E-04 0.147E-03
0.560E+02 0.183E+03 0.247E+02 -.557E+02 -.180E+03 -.243E+02 -.248E+00 -.313E+01 -.321E+00 0.177E-03 0.116E-04 0.471E-04
0.152E+03 0.111E+03 0.252E+02 -.151E+03 -.109E+03 -.249E+02 -.170E+01 -.253E+01 -.233E+00 0.728E-04 -.485E-05 0.274E-04
-.130E+03 -.291E+02 -.103E+03 0.127E+03 0.293E+02 0.100E+03 0.251E+01 -.293E-01 0.260E+01 -.102E-03 -.765E-04 0.100E-04
0.794E+02 -.568E+02 -.960E+02 -.765E+02 0.564E+02 0.949E+02 -.306E+01 0.578E+00 0.952E+00 -.132E-03 -.206E-06 0.341E-04
0.548E+02 -.148E+03 -.612E+02 -.526E+02 0.146E+03 0.599E+02 -.220E+01 0.168E+01 0.131E+01 -.626E-04 -.173E-03 0.112E-03
0.818E+02 0.541E+02 -.216E+01 -.840E+02 -.559E+02 0.653E+00 0.179E+01 0.167E+01 0.137E+01 0.472E-03 0.127E-03 0.257E-03
0.115E+03 0.233E+02 -.200E+02 -.115E+03 -.261E+02 0.218E+02 0.129E-01 0.281E+01 -.178E+01 0.226E-03 -.224E-03 0.122E-04
-.236E+02 -.160E+03 0.244E+02 0.254E+02 0.162E+03 -.258E+02 -.205E+01 -.225E+01 0.150E+01 -.118E-03 -.408E-03 0.158E-03
-.554E+02 0.976E+02 0.762E+02 0.571E+02 -.984E+02 -.768E+02 -.161E+01 0.809E+00 0.405E+00 -.224E-03 -.117E-03 0.113E-03
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-.351E+02 -.483E+02 -.472E+02 0.333E+02 0.511E+02 0.481E+02 0.197E+01 -.314E+01 -.668E+00 0.108E-03 -.245E-03 0.147E-03
-.375E+02 -.887E+02 -.547E+02 0.357E+02 0.882E+02 0.573E+02 0.183E+01 0.319E+00 -.267E+01 -.296E-03 -.297E-03 0.402E-04
-.204E+03 0.101E+03 0.530E+02 0.206E+03 -.103E+03 -.541E+02 -.182E+01 0.248E+01 0.186E+01 0.107E-04 0.463E-03 0.127E-03
0.525E+02 0.931E+02 0.833E+02 -.546E+02 -.942E+02 -.856E+02 0.224E+01 0.123E+01 0.332E+01 -.386E-03 0.366E-03 0.815E-04
0.807E+02 0.112E+03 -.104E+03 -.816E+02 -.112E+03 0.105E+03 0.121E+01 0.537E+00 -.181E+00 0.837E-05 0.940E-04 0.173E-03
-.865E+02 -.538E+02 0.266E+03 0.121E+03 0.484E+02 -.278E+03 -.348E+02 0.564E+01 0.118E+02 0.311E-03 -.117E-03 -.376E-04
0.691E+02 -.594E+02 -.101E+03 -.753E+02 0.572E+02 0.119E+03 0.659E+01 0.225E+01 -.173E+02 0.171E-03 -.144E-03 0.372E-03
0.622E+02 -.114E+03 0.243E+03 -.283E+02 0.105E+03 -.241E+03 -.339E+02 0.865E+01 -.137E+01 0.135E-03 -.205E-03 -.419E-04
0.230E+03 -.229E+03 -.555E+02 -.214E+03 0.262E+03 0.482E+02 -.162E+02 -.335E+02 0.725E+01 0.442E-04 -.438E-03 0.195E-03
-.157E+02 0.203E+02 0.287E+03 -.263E+01 -.486E+02 -.304E+03 0.182E+02 0.280E+02 0.172E+02 -.674E-04 0.667E-04 -.194E-03
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-.306E+03 -.174E+03 -.285E+02 0.332E+03 0.161E+03 0.536E+01 -.266E+02 0.134E+02 0.234E+02 -.453E-03 -.169E-03 0.148E-03
-.104E+02 0.491E+02 -.985E+01 0.104E+02 -.505E+02 0.106E+02 -.343E-02 0.142E+01 -.903E+00 -.789E-04 -.693E-04 0.205E-03
0.948E+02 0.429E+02 -.202E+03 -.939E+02 -.588E+02 0.206E+03 -.120E+01 0.159E+02 -.377E+01 0.873E-04 -.660E-04 -.218E-03
-.193E+01 -.124E+03 0.730E+02 -.128E+02 0.125E+03 -.798E+02 0.148E+02 -.107E+01 0.672E+01 -.119E-03 0.608E-04 -.354E-04
-.371E+02 0.128E+03 0.434E+01 0.365E+02 -.129E+03 -.520E+01 0.450E+00 0.466E+00 -.558E+00 -.105E-03 0.255E-03 0.226E-03
-.677E+02 0.779E+02 -.209E+03 0.559E+02 -.831E+02 0.214E+03 0.129E+02 0.507E+01 -.404E+01 -.987E-04 0.898E-04 0.113E-03
-.699E+02 0.180E+03 0.995E+02 0.563E+02 -.181E+03 -.106E+03 0.137E+02 0.150E+01 0.576E+01 0.159E-04 0.231E-03 0.160E-03
0.435E+02 0.272E+02 -.722E+02 -.451E+02 -.299E+02 0.765E+02 0.163E+01 0.266E+01 -.425E+01 0.261E-04 0.595E-05 0.401E-04
0.814E+01 -.740E+02 -.422E+02 -.701E+01 0.789E+02 0.440E+02 -.115E+01 -.484E+01 -.174E+01 0.373E-04 -.362E-04 0.417E-04
0.431E+02 -.500E+02 0.758E+02 -.489E+02 0.536E+02 -.794E+02 0.589E+01 -.368E+01 0.374E+01 0.116E-03 -.614E-04 0.256E-04
0.264E+02 0.632E+02 -.496E+02 -.271E+02 -.654E+02 0.543E+02 0.745E+00 0.232E+01 -.478E+01 0.393E-04 0.556E-05 0.221E-04
-.365E+02 0.603E+02 0.333E+02 0.411E+02 -.623E+02 -.353E+02 -.462E+01 0.191E+01 0.196E+01 0.417E-04 -.221E-06 0.741E-05
0.492E+02 0.580E+02 0.411E+02 -.531E+02 -.597E+02 -.444E+02 0.387E+01 0.166E+01 0.330E+01 0.307E-04 -.141E-04 -.972E-05
0.714E+02 0.137E+02 0.471E+02 -.753E+02 -.131E+02 -.509E+02 0.389E+01 -.605E+00 0.370E+01 -.599E-05 0.660E-06 -.220E-04
0.566E+02 0.401E+02 -.475E+02 -.589E+02 -.418E+02 0.520E+02 0.231E+01 0.175E+01 -.451E+01 -.287E-05 -.221E-05 0.507E-04
0.307E+01 0.680E+02 0.275E+02 0.144E+00 -.720E+02 -.292E+02 -.321E+01 0.398E+01 0.173E+01 0.335E-04 -.187E-04 -.121E-04
0.645E+02 -.605E+02 0.924E+02 -.691E+02 0.645E+02 -.980E+02 0.462E+01 -.401E+01 0.557E+01 0.201E-04 -.239E-04 -.359E-04
0.113E+03 0.121E+01 -.435E+02 -.120E+03 -.312E+01 0.467E+02 0.733E+01 0.195E+01 -.319E+01 -.181E-03 -.901E-04 0.123E-03
-.121E+02 -.353E+02 0.484E+02 0.132E+02 0.363E+02 -.513E+02 -.106E+01 -.932E+00 0.287E+01 0.379E-04 -.413E-04 0.341E-04
0.806E+01 -.624E+02 -.275E+02 -.814E+01 0.646E+02 0.293E+02 0.847E-01 -.239E+01 -.187E+01 0.170E-04 -.733E-04 0.145E-04
-.148E+02 0.405E+02 -.839E+01 0.164E+02 -.427E+02 0.101E+02 -.155E+01 0.212E+01 -.162E+01 -.742E-04 0.484E-04 -.259E-04
-.730E+01 0.239E+02 0.556E+02 0.737E+01 -.246E+02 -.585E+02 -.118E+00 0.783E+00 0.293E+01 -.113E-04 0.241E-04 0.386E-04
0.254E+02 0.599E+02 -.165E+01 -.273E+02 -.618E+02 0.455E+00 0.191E+01 0.205E+01 0.123E+01 0.465E-04 0.829E-04 0.115E-04
-.172E+02 0.437E+02 -.313E+02 0.195E+02 -.451E+02 0.325E+02 -.241E+01 0.146E+01 -.121E+01 -.406E-04 0.762E-04 -.548E-04
0.854E+02 -.189E+02 -.254E+02 -.919E+02 0.210E+02 0.242E+02 0.663E+01 -.221E+01 0.118E+01 0.261E-04 0.460E-05 -.322E-04
-.182E+02 -.447E+02 -.782E+02 0.216E+02 0.492E+02 0.831E+02 -.333E+01 -.440E+01 -.474E+01 0.119E-04 0.345E-05 -.410E-04
-.469E+02 -.358E+02 0.648E+02 0.521E+02 0.377E+02 -.693E+02 -.527E+01 -.191E+01 0.448E+01 0.952E-04 0.247E-04 -.104E-03
-.359E+00 -.562E+02 -.598E+02 0.117E+01 0.597E+02 0.663E+02 -.784E+00 -.332E+01 -.641E+01 -.190E-05 0.406E-04 0.133E-03
-.203E+02 -.104E+02 -.856E+02 0.197E+02 0.105E+02 0.908E+02 0.605E+00 -.899E-01 -.522E+01 -.268E-04 -.793E-05 -.913E-05
-.939E+02 0.157E+02 -.739E+01 0.988E+02 -.174E+02 0.655E+01 -.495E+01 0.174E+01 0.853E+00 -.678E-04 -.153E-04 0.291E-06
-.385E+02 -.620E+02 0.769E+02 0.420E+02 0.692E+02 -.803E+02 -.336E+01 -.690E+01 0.322E+01 0.139E-04 0.434E-04 -.630E-04
0.142E+02 -.595E+01 -.819E+02 -.142E+02 0.513E+01 0.873E+02 0.476E-01 0.787E+00 -.537E+01 -.305E-04 0.764E-05 0.414E-04
0.426E+02 0.268E+02 0.425E+01 -.457E+02 -.307E+02 -.645E+01 0.307E+01 0.385E+01 0.226E+01 -.743E-04 0.269E-05 -.196E-04
0.422E+02 -.635E+02 -.884E+01 -.444E+02 0.679E+02 0.792E+01 0.227E+01 -.461E+01 0.969E+00 -.504E-04 0.318E-05 0.279E-05
0.116E+02 -.818E+02 0.141E+02 -.118E+02 0.868E+02 -.162E+02 0.205E+00 -.495E+01 0.212E+01 -.207E-04 -.102E-04 0.118E-04
0.430E+01 -.354E+02 -.733E+02 -.404E+01 0.360E+02 0.787E+02 -.239E+00 -.568E+00 -.532E+01 -.170E-04 -.247E-04 0.934E-04
0.621E+02 -.144E+02 -.528E+00 -.669E+02 0.121E+02 -.543E+00 0.475E+01 0.232E+01 0.105E+01 -.580E-04 -.546E-04 0.130E-04
-.325E+02 -.895E+02 0.875E+02 0.343E+02 0.961E+02 -.928E+02 -.178E+01 -.642E+01 0.517E+01 -.458E-05 0.196E-05 -.817E-04
-.361E+02 -.895E+02 -.712E+02 0.364E+02 0.952E+02 0.767E+02 -.266E+00 -.589E+01 -.562E+01 -.376E-04 0.140E-03 0.201E-03
-.462E+02 0.151E+02 0.515E+02 0.469E+02 -.153E+02 -.550E+02 -.752E+00 0.151E+00 0.309E+01 0.293E-04 0.656E-04 -.266E-04
-.708E+02 0.257E+02 -.193E+02 0.731E+02 -.265E+02 0.209E+02 -.236E+01 0.803E+00 -.172E+01 0.139E-04 0.329E-04 0.162E-04
0.372E+02 0.431E+02 -.745E+00 -.398E+02 -.444E+02 0.175E+01 0.261E+01 0.130E+01 -.105E+01 -.112E-03 0.234E-04 0.178E-04
0.699E+01 0.533E+00 0.519E+02 -.759E+01 0.157E+01 -.547E+02 0.571E+00 -.191E+01 0.255E+01 -.690E-04 0.873E-04 -.412E-04
0.375E+02 -.267E+01 -.282E+02 -.398E+02 0.461E+01 0.285E+02 0.229E+01 -.200E+01 -.329E+00 -.405E-04 0.337E-04 0.225E-04
0.179E+02 0.573E+02 -.255E+02 -.191E+02 -.605E+02 0.259E+02 0.106E+01 0.293E+01 -.508E+00 -.197E-04 0.118E-04 0.175E-04
-.264E+02 -.558E+02 -.556E+02 0.274E+02 0.613E+02 0.570E+02 -.112E+01 -.638E+01 -.167E+01 -.250E-04 -.332E-04 -.487E-05
-.727E+02 0.553E+02 -.450E+02 0.765E+02 -.580E+02 0.461E+02 -.497E+01 0.367E+01 -.144E+01 -.560E-04 0.553E-04 -.119E-04
-.694E+02 0.110E+02 0.647E+02 0.743E+02 -.956E+01 -.692E+02 -.501E+01 -.156E+01 0.469E+01 0.150E-03 0.865E-04 -.125E-03
-.348E+02 0.845E+02 -.325E+02 0.370E+02 -.907E+02 0.372E+02 -.203E+01 0.572E+01 -.439E+01 0.480E-04 -.119E-03 0.140E-03
-----------------------------------------------------------------------------------------------
0.398E+02 -.604E+02 -.359E+02 -.711E-14 0.995E-13 0.178E-12 -.398E+02 0.604E+02 0.359E+02 -.389E-03 -.477E-03 0.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24347 10.56257 4.70638 0.112973 0.023294 -0.029687
7.78473 7.94814 3.99360 0.072496 -0.032748 0.054755
3.88511 9.14367 3.22893 0.055324 0.010186 0.025939
19.60629 12.76707 7.47483 -0.016649 0.184658 0.004678
16.72934 11.59383 7.56523 -0.192589 0.234786 -0.158347
18.07791 15.50142 7.46442 -0.031837 -0.019109 0.009001
7.86226 9.81286 4.08360 -0.410677 -0.178690 -0.131108
4.84340 10.73100 3.49688 -0.029812 0.020619 0.032752
10.60267 10.80836 5.23087 -0.240668 0.216731 0.113564
13.24502 9.50205 5.20698 0.077288 0.032161 -0.248426
11.02726 8.47176 7.09095 0.030017 -0.385031 0.164968
18.41439 11.49652 6.78016 0.141080 -0.371750 0.193002
19.51573 14.50241 6.79831 0.006861 -0.159080 -0.065985
19.30222 8.42504 6.70025 0.113607 0.325821 0.741743
17.34250 6.39655 5.62826 0.175923 0.199584 1.020370
17.17442 7.29360 8.54282 0.215499 0.504032 0.969295
8.21813 10.42493 2.59391 -0.112803 0.204102 -0.210663
9.05261 10.23419 5.13035 0.384068 0.116113 0.223684
5.57129 11.25614 2.08263 -0.029995 0.034520 -0.046030
3.78897 11.95232 3.92563 -0.114225 -0.049924 0.021944
18.26861 11.66363 5.14298 -0.158414 -0.328514 0.069592
19.02080 9.99480 7.13149 -0.041463 0.048220 -0.188937
19.41699 14.26666 5.13933 -0.097300 -0.137076 0.199927
20.93529 15.33885 7.03874 0.042137 0.256347 0.211273
11.63289 9.54952 5.85743 0.038849 0.062690 -0.121160
10.14928 9.20991 8.37759 -0.299397 0.026303 -0.137246
13.85789 11.11772 5.24704 0.052217 -0.070014 -0.086957
17.94356 7.40118 7.00725 -0.177864 -0.596635 -1.419402
18.24584 7.69697 9.86062 1.037432 -0.132968 0.388924
18.37145 5.13534 5.07464 0.093520 0.529978 -0.612916
5.89478 10.00004 5.58752 -0.009812 -0.027506 0.039554
6.48307 11.58152 5.06132 -0.013606 -0.007431 -0.006359
7.46628 10.88042 2.14866 0.168497 -0.145962 0.119575
7.62365 7.48122 4.97839 0.006372 0.036857 -0.036243
8.73514 7.56163 3.59140 -0.034595 -0.009979 0.012230
6.98180 7.61757 3.31799 -0.012650 -0.005341 -0.009135
3.09493 9.27764 2.47745 -0.055990 0.002992 -0.047933
3.41252 8.79838 4.16144 -0.011390 -0.005882 0.012124
4.54656 8.33734 2.87812 0.005247 0.004574 -0.001702
5.00825 11.71984 1.44123 0.033216 -0.017583 0.024132
2.93076 11.69305 4.29990 0.095819 0.036282 -0.045496
11.09866 11.22740 3.89704 0.018115 -0.002502 -0.084147
10.55676 11.98673 6.16217 0.000513 -0.145558 -0.095304
13.99101 8.48003 5.99451 0.055672 -0.073412 0.076265
13.30534 9.11702 3.75657 -0.047497 0.014634 0.114057
10.08655 7.47694 6.48692 0.041133 0.069293 0.028196
12.21622 7.77431 7.68014 -0.104014 0.091210 -0.061784
9.19860 9.54048 8.20001 0.139625 -0.076763 0.024080
10.61505 9.83438 9.02597 0.118687 0.103087 0.126349
14.61558 11.38048 4.61869 -0.013586 -0.007999 -0.031798
13.97918 11.57215 6.14558 0.031878 0.109419 0.165496
19.47181 12.79490 8.57011 0.048255 0.011905 -0.002256
20.63343 12.41052 7.28815 0.016901 -0.029971 0.003581
18.66885 12.47455 4.78949 0.163425 0.356177 -0.151244
16.73123 11.43820 8.65141 0.054854 -0.033300 0.056612
16.10470 10.81352 7.10489 -0.084111 0.001578 0.054912
16.25603 12.57360 7.35796 0.055000 -0.174969 0.048832
18.04801 16.51004 7.02761 0.005844 0.041252 -0.031546
18.14262 15.61370 8.55815 0.017834 -0.003712 0.011917
17.11307 15.01827 7.24619 0.030080 -0.013189 -0.018359
19.62069 15.01791 4.56723 0.052334 0.171476 -0.127907
20.93761 16.03804 7.71766 0.005725 -0.184246 -0.182851
19.63781 8.32643 5.26709 0.041840 -0.058359 -0.331685
20.47841 8.01963 7.53962 -0.070919 -0.001648 -0.149127
16.08953 5.77735 6.15545 0.024624 0.028316 -0.046431
17.09862 7.26558 4.46833 -0.030719 0.190393 -0.260608
16.05824 8.27820 8.69297 -0.025826 -0.072269 -0.072864
16.69295 5.91148 8.75945 -0.076393 -0.201041 -0.037659
18.43087 8.69010 10.10962 -0.142084 -0.921562 -0.246823
19.08247 7.09304 10.08800 -1.152081 0.904042 -0.341941
19.11006 5.36643 4.40480 -0.175142 -0.095040 0.163278
18.65233 4.37698 5.66986 0.133327 -0.426872 0.351465
-----------------------------------------------------------------------------------
total drift: 0.015644 -0.053962 0.010575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3657729423 eV
energy without entropy= -383.4146674407 energy(sigma->0) = -383.38207111
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.672 1.494 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.966 0.341 1.974
8 0.673 0.959 0.318 1.949
9 0.677 0.959 0.265 1.902
10 0.679 0.986 0.239 1.904
11 0.679 0.982 0.238 1.899
12 0.667 0.962 0.335 1.964
13 0.672 0.958 0.317 1.946
14 0.674 0.967 0.274 1.915
15 0.679 0.972 0.226 1.877
16 0.681 0.985 0.242 1.907
17 1.243 2.950 0.010 4.203
18 1.236 2.974 0.005 4.215
19 1.242 2.952 0.010 4.204
20 1.245 2.941 0.010 4.197
21 1.243 2.955 0.011 4.209
22 1.235 2.970 0.004 4.209
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.197
25 0.974 2.203 0.006 3.183
26 0.965 2.233 0.014 3.212
27 0.967 2.233 0.014 3.214
28 0.974 2.195 0.006 3.176
29 0.960 2.197 0.012 3.170
30 0.963 2.242 0.014 3.219
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.161 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 0.162 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 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.151
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.151 0.006 0.000 0.158
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.162 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 0.156 0.006 0.000 0.162
62 0.153 0.006 0.000 0.159
63 0.154 0.001 0.000 0.155
64 0.152 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.152 0.001 0.000 0.152
68 0.153 0.001 0.000 0.154
69 0.155 0.004 0.000 0.159
70 0.152 0.003 0.000 0.155
71 0.159 0.004 0.000 0.163
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 33.10 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 705.248
User time (sec): 633.425
System time (sec): 71.823
Elapsed time (sec): 705.968
Maximum memory used (kb): 1306564.
Average memory used (kb): N/A
Minor page faults: 388468
Major page faults: 0
Voluntary context switches: 11875