iterations/neb0_image06_iter66_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 11:48:55
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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.270 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.643 0.482- 53 1.10 52 1.10 13 1.87 12 1.88
5 0.561 0.582 0.516- 57 1.09 55 1.09 56 1.12 12 1.86
6 0.593 0.775 0.480- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74
10 0.444 0.470 0.345- 44 1.49 45 1.50 25 1.73 27 1.74
11 0.377 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76
12 0.612 0.577 0.445- 22 1.64 21 1.67 5 1.86 4 1.88
13 0.643 0.728 0.435- 24 1.66 23 1.67 4 1.87 6 1.89
14 0.635 0.422 0.431- 64 1.48 63 1.50 22 1.63 28 1.75
15 0.568 0.323 0.361- 65 1.50 66 1.50 30 1.73 28 1.74
16 0.563 0.367 0.556- 67 1.49 68 1.50 29 1.72 28 1.79
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.308 0.513 0.362- 9 1.63 7 1.65
19 0.196 0.562 0.157- 40 0.97 8 1.68
20 0.136 0.595 0.279- 41 0.97 8 1.67
21 0.595 0.587 0.340- 54 0.98 12 1.67
22 0.631 0.501 0.458- 14 1.63 12 1.64
23 0.638 0.716 0.326- 61 0.97 13 1.67
24 0.688 0.775 0.449- 62 0.97 13 1.66
25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.76
26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72
27 0.452 0.555 0.327- 51 1.01 50 1.04 10 1.74
28 0.588 0.372 0.447- 15 1.74 14 1.75 16 1.79
29 0.599 0.386 0.642- 70 1.00 69 1.00 16 1.72
30 0.602 0.259 0.322- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.10
33 0.259 0.542 0.160- 17 0.98
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.113 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.107 0.581 0.305- 20 0.97
42 0.376 0.558 0.274- 9 1.49
43 0.363 0.596 0.427- 9 1.50
44 0.478 0.438 0.404- 10 1.49
45 0.447 0.434 0.257- 10 1.50
46 0.345 0.369 0.455- 11 1.48
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.475 0.565- 26 1.02
49 0.364 0.490 0.619- 26 1.02
50 0.485 0.568 0.314- 27 1.04
51 0.439 0.587 0.373- 27 1.01
52 0.646 0.644 0.555- 4 1.10
53 0.688 0.631 0.475- 4 1.10
54 0.609 0.624 0.307- 21 0.98
55 0.567 0.588 0.587- 5 1.09
56 0.546 0.531 0.505- 5 1.12
57 0.537 0.619 0.491- 5 1.09
58 0.592 0.826 0.451- 6 1.10
59 0.595 0.782 0.553- 6 1.10
60 0.560 0.752 0.465- 6 1.10
61 0.643 0.753 0.286- 23 0.97
62 0.688 0.807 0.498- 24 0.97
63 0.644 0.417 0.333- 14 1.50
64 0.673 0.399 0.485- 14 1.48
65 0.526 0.290 0.393- 15 1.50
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.416 0.565- 16 1.49
68 0.546 0.297 0.566- 16 1.50
69 0.604 0.434 0.658- 29 1.00
70 0.626 0.358 0.656- 29 1.00
71 0.627 0.270 0.276- 30 1.02
72 0.611 0.220 0.361- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.217899830 0.526209800 0.330098820
0.270393200 0.395590650 0.283575950
0.140038340 0.454988470 0.231749760
0.652513650 0.643036060 0.482156350
0.561084690 0.581656990 0.515849470
0.592877160 0.775448610 0.480027410
0.271029750 0.488692090 0.288367800
0.171271050 0.534909120 0.249972290
0.360317650 0.537946950 0.363703440
0.443874380 0.469870450 0.345232250
0.376511860 0.419872650 0.489313200
0.611795150 0.577356800 0.444500140
0.642602530 0.728326060 0.435340960
0.634699770 0.422126030 0.431059360
0.568005920 0.322554630 0.360844170
0.563214410 0.367428800 0.555962730
0.284038330 0.518746330 0.189084380
0.308477530 0.513190150 0.362032820
0.195804390 0.562444700 0.156526000
0.135517630 0.594816320 0.279102250
0.594675390 0.587204790 0.339593500
0.630518820 0.500960760 0.458342660
0.637810600 0.715507070 0.325587160
0.687822450 0.775287880 0.448992650
0.393024390 0.471288600 0.400275030
0.348606340 0.459129370 0.574882640
0.452052080 0.554815640 0.327152440
0.587559730 0.372139550 0.447449870
0.598832430 0.386026310 0.642408030
0.602253580 0.259297330 0.321553220
0.206806250 0.498005230 0.389214590
0.226552040 0.576894290 0.353646060
0.259482280 0.542132260 0.159567780
0.265041000 0.372415950 0.349169050
0.302041440 0.376383770 0.256791050
0.243703480 0.378656370 0.238535390
0.113467550 0.461513910 0.181864340
0.124438960 0.438041500 0.294333400
0.162025910 0.414503770 0.208545870
0.177068180 0.584453780 0.112815820
0.107490040 0.580968760 0.305057470
0.376021420 0.558497820 0.273717190
0.363364710 0.596093410 0.426584250
0.477581910 0.438142840 0.404311540
0.446756470 0.434322890 0.257249070
0.345217860 0.368696620 0.454523630
0.416932360 0.388064250 0.528136590
0.316868300 0.475427020 0.564835950
0.364305110 0.489614260 0.619100980
0.484806660 0.568246360 0.313710350
0.439025920 0.586656730 0.372528930
0.645874020 0.644257910 0.554524880
0.688110380 0.631343290 0.474541790
0.608568200 0.624029670 0.306778140
0.566862920 0.588009690 0.587387130
0.546152660 0.531027790 0.505011840
0.537491090 0.618741210 0.491336060
0.591610840 0.826055100 0.450834610
0.594584810 0.781970600 0.552813470
0.560474380 0.752078310 0.465405670
0.643292800 0.752859150 0.285754960
0.687822480 0.806527560 0.498458270
0.644320560 0.416518150 0.332928900
0.673195260 0.399124150 0.484572710
0.526125050 0.289791550 0.392929380
0.559581070 0.365095960 0.280156420
0.525810560 0.415962050 0.564571830
0.545851670 0.297436270 0.566323360
0.604160150 0.434214020 0.657752180
0.625658340 0.357826080 0.655667850
0.626696800 0.269938310 0.276312400
0.611312990 0.219895490 0.360769820
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)
0.21789983 0.52620980 0.33009882
0.27039320 0.39559065 0.28357595
0.14003834 0.45498847 0.23174976
0.65251365 0.64303606 0.48215635
0.56108469 0.58165699 0.51584947
0.59287716 0.77544861 0.48002741
0.27102975 0.48869209 0.28836780
0.17127105 0.53490912 0.24997229
0.36031765 0.53794695 0.36370344
0.44387438 0.46987045 0.34523225
0.37651186 0.41987265 0.48931320
0.61179515 0.57735680 0.44450014
0.64260253 0.72832606 0.43534096
0.63469977 0.42212603 0.43105936
0.56800592 0.32255463 0.36084417
0.56321441 0.36742880 0.55596273
0.28403833 0.51874633 0.18908438
0.30847753 0.51319015 0.36203282
0.19580439 0.56244470 0.15652600
0.13551763 0.59481632 0.27910225
0.59467539 0.58720479 0.33959350
0.63051882 0.50096076 0.45834266
0.63781060 0.71550707 0.32558716
0.68782245 0.77528788 0.44899265
0.39302439 0.47128860 0.40027503
0.34860634 0.45912937 0.57488264
0.45205208 0.55481564 0.32715244
0.58755973 0.37213955 0.44744987
0.59883243 0.38602631 0.64240803
0.60225358 0.25929733 0.32155322
0.20680625 0.49800523 0.38921459
0.22655204 0.57689429 0.35364606
0.25948228 0.54213226 0.15956778
0.26504100 0.37241595 0.34916905
0.30204144 0.37638377 0.25679105
0.24370348 0.37865637 0.23853539
0.11346755 0.46151391 0.18186434
0.12443896 0.43804150 0.29433340
0.16202591 0.41450377 0.20854587
0.17706818 0.58445378 0.11281582
0.10749004 0.58096876 0.30505747
0.37602142 0.55849782 0.27371719
0.36336471 0.59609341 0.42658425
0.47758191 0.43814284 0.40431154
0.44675647 0.43432289 0.25724907
0.34521786 0.36869662 0.45452363
0.41693236 0.38806425 0.52813659
0.31686830 0.47542702 0.56483595
0.36430511 0.48961426 0.61910098
0.48480666 0.56824636 0.31371035
0.43902592 0.58665673 0.37252893
0.64587402 0.64425791 0.55452488
0.68811038 0.63134329 0.47454179
0.60856820 0.62402967 0.30677814
0.56686292 0.58800969 0.58738713
0.54615266 0.53102779 0.50501184
0.53749109 0.61874121 0.49133606
0.59161084 0.82605510 0.45083461
0.59458481 0.78197060 0.55281347
0.56047438 0.75207831 0.46540567
0.64329280 0.75285915 0.28575496
0.68782248 0.80652756 0.49845827
0.64432056 0.41651815 0.33292890
0.67319526 0.39912415 0.48457271
0.52612505 0.28979155 0.39292938
0.55958107 0.36509596 0.28015642
0.52581056 0.41596205 0.56457183
0.54585167 0.29743627 0.56632336
0.60416015 0.43421402 0.65775218
0.62565834 0.35782608 0.65566785
0.62669680 0.26993831 0.27631240
0.61131299 0.21989549 0.36076982
position of ions in cartesian coordinates (Angst):
6.53699490 10.52419600 4.95148230
8.11179600 7.91181300 4.25363925
4.20115020 9.09976940 3.47624640
19.57540950 12.86072120 7.23234525
16.83254070 11.63313980 7.73774205
17.78631480 15.50897220 7.20041115
8.13089250 9.77384180 4.32551700
5.13813150 10.69818240 3.74958435
10.80952950 10.75893900 5.45555160
13.31623140 9.39740900 5.17848375
11.29535580 8.39745300 7.33969800
18.35385450 11.54713600 6.66750210
19.27807590 14.56652120 6.53011440
19.04099310 8.44252060 6.46589040
17.04017760 6.45109260 5.41266255
16.89643230 7.34857600 8.33944095
8.52114990 10.37492660 2.83626570
9.25432590 10.26380300 5.43049230
5.87413170 11.24889400 2.34789000
4.06552890 11.89632640 4.18653375
17.84026170 11.74409580 5.09390250
18.91556460 10.01921520 6.87513990
19.13431800 14.31014140 4.88380740
20.63467350 15.50575760 6.73488975
11.79073170 9.42577200 6.00412545
10.45819020 9.18258740 8.62323960
13.56156240 11.09631280 4.90728660
17.62679190 7.44279100 6.71174805
17.96497290 7.72052620 9.63612045
18.06760740 5.18594660 4.82329830
6.20418750 9.96010460 5.83821885
6.79656120 11.53788580 5.30469090
7.78446840 10.84264520 2.39351670
7.95123000 7.44831900 5.23753575
9.06124320 7.52767540 3.85186575
7.31110440 7.57312740 3.57803085
3.40402650 9.23027820 2.72796510
3.73316880 8.76083000 4.41500100
4.86077730 8.29007540 3.12818805
5.31204540 11.68907560 1.69223730
3.22470120 11.61937520 4.57586205
11.28064260 11.16995640 4.10575785
10.90094130 11.92186820 6.39876375
14.32745730 8.76285680 6.06467310
13.40269410 8.68645780 3.85873605
10.35653580 7.37393240 6.81785445
12.50797080 7.76128500 7.92204885
9.50604900 9.50854040 8.47253925
10.92915330 9.79228520 9.28651470
14.54419980 11.36492720 4.70565525
13.17077760 11.73313460 5.58793395
19.37622060 12.88515820 8.31787320
20.64331140 12.62686580 7.11812685
18.25704600 12.48059340 4.60167210
17.00588760 11.76019380 8.81080695
16.38457980 10.62055580 7.57517760
16.12473270 12.37482420 7.37004090
17.74832520 16.52110200 6.76251915
17.83754430 15.63941200 8.29220205
16.81423140 15.04156620 6.98108505
19.29878400 15.05718300 4.28632440
20.63467440 16.13055120 7.47687405
19.32961680 8.33036300 4.99393350
20.19585780 7.98248300 7.26859065
15.78375150 5.79583100 5.89394070
16.78743210 7.30191920 4.20234630
15.77431680 8.31924100 8.46857745
16.37555010 5.94872540 8.49485040
18.12480450 8.68428040 9.86628270
18.76975020 7.15652160 9.83501775
18.80090400 5.39876620 4.14468600
18.33938970 4.39790980 5.41154730
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 1422 (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) : 0.1448563E+04 (-0.4423667E+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 = 14781.60167660
-Hartree energ DENC = -20296.48948568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15750007
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03346954
eigenvalues EBANDS = -1106.58982471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.56328801 eV
energy without entropy = 1448.52981847 energy(sigma->0) = 1448.55213150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217579E+04 (-0.1140742E+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 = 14781.60167660
-Hartree energ DENC = -20296.48948568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15750007
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02814721
eigenvalues EBANDS = -2324.16373527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.98405512 eV
energy without entropy = 230.95590791 energy(sigma->0) = 230.97467272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5946410E+03 (-0.5911555E+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 = 14781.60167660
-Hartree energ DENC = -20296.48948568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15750007
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02097332
eigenvalues EBANDS = -2918.79759048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.65697398 eV
energy without entropy = -363.67794730 energy(sigma->0) = -363.66396509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6923157E+02 (-0.6896431E+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 = 14781.60167660
-Hartree energ DENC = -20296.48948568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15750007
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01436487
eigenvalues EBANDS = -2988.02255344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.88854540 eV
energy without entropy = -432.90291026 energy(sigma->0) = -432.89333369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1554834E+01 (-0.1552106E+01)
number of electron 183.9999879 magnetization
augmentation part 8.2942971 magnetization
Broyden mixing:
rms(total) = 0.42735E+01 rms(broyden)= 0.42710E+01
rms(prec ) = 0.44336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -20296.48948568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15750007
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01434088
eigenvalues EBANDS = -2989.57736331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44337925 eV
energy without entropy = -434.45772013 energy(sigma->0) = -434.44815954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4607288E+02 (-0.1501347E+02)
number of electron 183.9999906 magnetization
augmentation part 6.3912263 magnetization
Broyden mixing:
rms(total) = 0.20897E+01 rms(broyden)= 0.20889E+01
rms(prec ) = 0.21280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -20725.94665609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47661200
PAW double counting = 10143.82188208 -9998.34156652
entropy T*S EENTRO = 0.04303899
eigenvalues EBANDS = -2534.26719624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.37050358 eV
energy without entropy = -388.41354257 energy(sigma->0) = -388.38484991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3465437E+01 (-0.1335589E+01)
number of electron 183.9999909 magnetization
augmentation part 6.1042766 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -20868.62227766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64709250
PAW double counting = 15065.91677511 -14921.15352688
entropy T*S EENTRO = 0.02599915
eigenvalues EBANDS = -2395.56251075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90506633 eV
energy without entropy = -384.93106549 energy(sigma->0) = -384.91373272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452739E+01 (-0.2157966E+00)
number of electron 183.9999908 magnetization
augmentation part 6.1925394 magnetization
Broyden mixing:
rms(total) = 0.43979E+00 rms(broyden)= 0.43970E+00
rms(prec ) = 0.45952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2458 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -20942.48292201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64061375
PAW double counting = 17298.95638295 -17154.41499303
entropy T*S EENTRO = 0.03829446
eigenvalues EBANDS = -2324.03308604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45232772 eV
energy without entropy = -383.49062218 energy(sigma->0) = -383.46509254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5443895E+00 (-0.1793378E+00)
number of electron 183.9999907 magnetization
augmentation part 6.1692432 magnetization
Broyden mixing:
rms(total) = 0.13451E+00 rms(broyden)= 0.13436E+00
rms(prec ) = 0.15327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.2947 1.0889 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21024.10384594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70763289
PAW double counting = 18951.82818961 -18807.58252521
entropy T*S EENTRO = 0.02421697
eigenvalues EBANDS = -2245.62498870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90793818 eV
energy without entropy = -382.93215515 energy(sigma->0) = -382.91601051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6386548E-01 (-0.3646110E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1610492 magnetization
Broyden mixing:
rms(total) = 0.85802E-01 rms(broyden)= 0.85734E-01
rms(prec ) = 0.10247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.2901 1.1816 0.9444 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21042.84354092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23395858
PAW double counting = 19060.21216773 -18915.94413650
entropy T*S EENTRO = 0.01694704
eigenvalues EBANDS = -2227.36285082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84407270 eV
energy without entropy = -382.86101974 energy(sigma->0) = -382.84972171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3455064E-01 (-0.5702640E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1572325 magnetization
Broyden mixing:
rms(total) = 0.65252E-01 rms(broyden)= 0.65202E-01
rms(prec ) = 0.81318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.2603 1.3044 0.9600 0.9600 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21056.00905039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49852424
PAW double counting = 19075.25876753 -18930.95323480
entropy T*S EENTRO = 0.03056814
eigenvalues EBANDS = -2214.47847896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80952206 eV
energy without entropy = -382.84009020 energy(sigma->0) = -382.81971144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3652984E-02 (-0.3306095E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1519933 magnetization
Broyden mixing:
rms(total) = 0.88252E-01 rms(broyden)= 0.88107E-01
rms(prec ) = 0.10123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.1660 2.1660 1.0950 1.0950 0.7483 0.7483 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21071.61396181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77155824
PAW double counting = 19061.39494239 -18917.04606227
entropy T*S EENTRO = 0.02423631
eigenvalues EBANDS = -2199.17996413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80586907 eV
energy without entropy = -382.83010538 energy(sigma->0) = -382.81394784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3342413E-01 (-0.4628742E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1526979 magnetization
Broyden mixing:
rms(total) = 0.53624E-01 rms(broyden)= 0.53615E-01
rms(prec ) = 0.63895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.2794 2.2794 1.1115 1.1115 0.7352 0.7352 0.7442 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21086.03703103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98183181
PAW double counting = 19037.37373432 -18892.97680725
entropy T*S EENTRO = 0.03563709
eigenvalues EBANDS = -2184.99319209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77244494 eV
energy without entropy = -382.80808203 energy(sigma->0) = -382.78432397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8388086E-03 (-0.6614807E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1534087 magnetization
Broyden mixing:
rms(total) = 0.44862E-01 rms(broyden)= 0.44678E-01
rms(prec ) = 0.53374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.5806 2.5806 1.1327 1.1327 1.1027 1.1027 0.8718 0.6310 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21094.63177274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11088053
PAW double counting = 19036.48714289 -18892.07916098
entropy T*S EENTRO = 0.03960042
eigenvalues EBANDS = -2176.54335606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77328375 eV
energy without entropy = -382.81288417 energy(sigma->0) = -382.78648389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1679106E-02 (-0.1906024E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1499793 magnetization
Broyden mixing:
rms(total) = 0.14377E-01 rms(broyden)= 0.14315E-01
rms(prec ) = 0.22220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.8897 2.6283 1.1916 1.1916 1.0702 1.0702 0.9346 0.8374 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21109.92502850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32184444
PAW double counting = 19029.25054888 -18884.81899780
entropy T*S EENTRO = 0.03656764
eigenvalues EBANDS = -2161.47992151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77160465 eV
energy without entropy = -382.80817228 energy(sigma->0) = -382.78379386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6270781E-02 (-0.6425787E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1491816 magnetization
Broyden mixing:
rms(total) = 0.11930E-01 rms(broyden)= 0.11920E-01
rms(prec ) = 0.17437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
3.4663 2.4920 1.2583 1.2583 1.0416 1.0416 0.9358 0.9358 0.7997 0.6222
0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21117.72550934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40118507
PAW double counting = 19017.12774771 -18872.68934581
entropy T*S EENTRO = 0.03773949
eigenvalues EBANDS = -2153.77307474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77787543 eV
energy without entropy = -382.81561492 energy(sigma->0) = -382.79045526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6942716E-02 (-0.2973768E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1485390 magnetization
Broyden mixing:
rms(total) = 0.15257E-01 rms(broyden)= 0.15227E-01
rms(prec ) = 0.18816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
4.3032 2.4912 1.8607 0.6313 0.6313 1.1102 1.1102 1.1650 1.1650 1.0407
0.7596 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21124.49083704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45297689
PAW double counting = 19004.56418800 -18860.11900318
entropy T*S EENTRO = 0.03693417
eigenvalues EBANDS = -2147.07245920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78481814 eV
energy without entropy = -382.82175232 energy(sigma->0) = -382.79712953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1283020E-01 (-0.5699761E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1495078 magnetization
Broyden mixing:
rms(total) = 0.16421E-01 rms(broyden)= 0.16346E-01
rms(prec ) = 0.18610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
4.5379 2.5065 1.7876 1.5453 0.6275 0.6275 1.0330 1.0330 1.0936 1.0936
0.9270 0.8485 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21132.89412332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49396392
PAW double counting = 18993.77710486 -18849.32946009
entropy T*S EENTRO = 0.03926054
eigenvalues EBANDS = -2138.72777645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79764834 eV
energy without entropy = -382.83690888 energy(sigma->0) = -382.81073519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4573338E-02 (-0.1110451E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1494838 magnetization
Broyden mixing:
rms(total) = 0.13739E-01 rms(broyden)= 0.13737E-01
rms(prec ) = 0.15463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
5.3042 2.3852 2.3852 1.2897 1.2897 1.0651 1.0651 0.6307 0.6307 1.1318
0.9038 0.9038 0.6580 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21134.66426528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50150236
PAW double counting = 18995.04638289 -18850.59869988
entropy T*S EENTRO = 0.03877850
eigenvalues EBANDS = -2136.96930246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80222168 eV
energy without entropy = -382.84100017 energy(sigma->0) = -382.81514784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5283092E-02 (-0.8862337E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1484319 magnetization
Broyden mixing:
rms(total) = 0.38028E-02 rms(broyden)= 0.37536E-02
rms(prec ) = 0.47064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
6.1406 2.7501 2.4515 1.2403 1.2403 1.0378 1.0378 0.6314 0.6314 1.1676
0.9425 0.9425 0.8616 0.7562 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21136.72703400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50799819
PAW double counting = 18998.55185737 -18854.10397950
entropy T*S EENTRO = 0.03763683
eigenvalues EBANDS = -2134.91736586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80750477 eV
energy without entropy = -382.84514160 energy(sigma->0) = -382.82005038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3565738E-02 (-0.2178400E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1486711 magnetization
Broyden mixing:
rms(total) = 0.27053E-02 rms(broyden)= 0.26984E-02
rms(prec ) = 0.33766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
6.2545 2.9044 2.4705 1.4651 1.4651 1.0451 1.0451 0.6310 0.6310 1.0452
1.0452 1.0231 1.0231 0.8246 0.6352 0.6352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21137.61762936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50307947
PAW double counting = 18999.43790710 -18854.98954037
entropy T*S EENTRO = 0.03733668
eigenvalues EBANDS = -2134.02560621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81107051 eV
energy without entropy = -382.84840718 energy(sigma->0) = -382.82351607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4275986E-02 (-0.2803665E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1484764 magnetization
Broyden mixing:
rms(total) = 0.35458E-02 rms(broyden)= 0.35341E-02
rms(prec ) = 0.40303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
7.1575 3.6241 2.3818 2.3818 1.0685 1.0685 0.6310 0.6310 1.0976 1.0976
1.1664 1.1664 0.9582 0.9582 0.8400 0.6479 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.04362156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49734075
PAW double counting = 19004.37033149 -18859.92194374
entropy T*S EENTRO = 0.03693797
eigenvalues EBANDS = -2133.59777360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81534649 eV
energy without entropy = -382.85228447 energy(sigma->0) = -382.82765915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3360796E-02 (-0.2007663E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1483938 magnetization
Broyden mixing:
rms(total) = 0.27459E-02 rms(broyden)= 0.27457E-02
rms(prec ) = 0.30399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
7.5447 3.8327 2.4532 2.4532 1.1179 1.1179 1.2391 1.2391 0.6309 0.6309
1.0417 1.0417 0.9864 0.9864 0.9832 0.8774 0.6541 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.51817483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49068151
PAW double counting = 19006.75472908 -18862.30574787
entropy T*S EENTRO = 0.03692985
eigenvalues EBANDS = -2133.12050723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81870729 eV
energy without entropy = -382.85563714 energy(sigma->0) = -382.83101724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8221315E-03 (-0.3279791E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1483821 magnetization
Broyden mixing:
rms(total) = 0.13394E-02 rms(broyden)= 0.13371E-02
rms(prec ) = 0.15184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
7.7898 4.2553 2.5039 2.5039 1.2539 1.2539 1.0853 1.0853 0.6309 0.6309
1.2283 1.2283 0.9876 0.9876 1.0483 0.8664 0.8664 0.6511 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.63525714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48975454
PAW double counting = 19005.81570313 -18861.36680230
entropy T*S EENTRO = 0.03694569
eigenvalues EBANDS = -2133.00325554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81952942 eV
energy without entropy = -382.85647511 energy(sigma->0) = -382.83184465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6947772E-03 (-0.3751841E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1484706 magnetization
Broyden mixing:
rms(total) = 0.73664E-03 rms(broyden)= 0.72788E-03
rms(prec ) = 0.84718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.0206 4.4815 2.5003 2.5003 1.4430 1.4430 1.1181 1.1181 0.6309 0.6309
1.1873 1.1873 0.9885 0.9885 1.0266 1.0266 0.8197 0.8197 0.6500 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.67820040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48810616
PAW double counting = 19005.38139443 -18860.93267136
entropy T*S EENTRO = 0.03706101
eigenvalues EBANDS = -2132.95929623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82022420 eV
energy without entropy = -382.85728521 energy(sigma->0) = -382.83257787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2671070E-03 (-0.7965178E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1485129 magnetization
Broyden mixing:
rms(total) = 0.92692E-03 rms(broyden)= 0.92617E-03
rms(prec ) = 0.10349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
8.2592 4.7867 2.6645 2.6645 1.9491 1.5662 1.2090 1.2090 1.0693 1.0693
0.6309 0.6309 1.0326 1.0326 1.0986 1.0986 0.8950 0.8950 0.8486 0.6506
0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.70803484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48771583
PAW double counting = 19005.00126367 -18860.55263474
entropy T*S EENTRO = 0.03709782
eigenvalues EBANDS = -2132.92928124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82049131 eV
energy without entropy = -382.85758912 energy(sigma->0) = -382.83285724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3018908E-03 (-0.1153570E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1484936 magnetization
Broyden mixing:
rms(total) = 0.42057E-03 rms(broyden)= 0.41962E-03
rms(prec ) = 0.46504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
8.4337 5.4543 3.0153 2.5140 2.2943 1.4146 1.4146 1.0856 1.0856 0.6309
0.6309 1.2114 1.0871 1.0871 0.9765 0.9765 0.9453 0.9453 0.8684 0.8684
0.6511 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.73458671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48752494
PAW double counting = 19004.40597116 -18859.95740849
entropy T*S EENTRO = 0.03704710
eigenvalues EBANDS = -2132.90272340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82079320 eV
energy without entropy = -382.85784030 energy(sigma->0) = -382.83314223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8449001E-04 (-0.5277137E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1484552 magnetization
Broyden mixing:
rms(total) = 0.33690E-03 rms(broyden)= 0.33468E-03
rms(prec ) = 0.37801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.4972 5.5079 3.0650 2.5488 2.1671 1.5447 1.5447 1.0820 1.0820 0.6309
0.6309 1.0592 1.0592 0.9622 0.9622 1.1620 1.1620 0.9404 0.9404 0.8651
0.8651 0.6505 0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.75034977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48773150
PAW double counting = 19004.47417482 -18860.02565054
entropy T*S EENTRO = 0.03697868
eigenvalues EBANDS = -2132.88714456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82087769 eV
energy without entropy = -382.85785636 energy(sigma->0) = -382.83320391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3458889E-04 (-0.1827310E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1484563 magnetization
Broyden mixing:
rms(total) = 0.16380E-03 rms(broyden)= 0.16368E-03
rms(prec ) = 0.18986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
8.5884 5.8372 3.2389 2.4080 2.1605 1.5233 1.5233 0.6309 0.6309 1.0723
1.0723 1.3282 1.3282 1.1231 1.1231 0.9892 0.9892 1.0045 1.0045 0.9708
0.8421 0.8421 0.6507 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.76129043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48782158
PAW double counting = 19004.52899126 -18860.08045418
entropy T*S EENTRO = 0.03699310
eigenvalues EBANDS = -2132.87635580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82091228 eV
energy without entropy = -382.85790537 energy(sigma->0) = -382.83324331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3253952E-04 (-0.9824654E-07)
number of electron 183.9999907 magnetization
augmentation part 6.1484515 magnetization
Broyden mixing:
rms(total) = 0.12111E-03 rms(broyden)= 0.12094E-03
rms(prec ) = 0.13740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
8.6576 6.0967 3.5372 2.4411 2.4411 1.7893 1.5041 1.5041 1.0945 1.0945
0.6309 0.6309 1.3210 1.3210 1.0305 1.0305 1.0574 1.0574 0.9685 0.9685
0.9276 0.8460 0.8460 0.6506 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.76962706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48791823
PAW double counting = 19004.62622873 -18860.17769304
entropy T*S EENTRO = 0.03700103
eigenvalues EBANDS = -2132.86815491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82094482 eV
energy without entropy = -382.85794585 energy(sigma->0) = -382.83327849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2940927E-04 (-0.1029344E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1484651 magnetization
Broyden mixing:
rms(total) = 0.12213E-03 rms(broyden)= 0.12178E-03
rms(prec ) = 0.13724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
8.8518 6.4080 4.0561 2.5557 2.5557 2.3554 1.4196 1.4196 0.6309 0.6309
1.0922 1.0922 1.3273 1.3159 1.3159 1.1645 1.1645 1.0057 1.0057 0.9641
0.9641 0.6507 0.6507 0.8520 0.8520 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.77579376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48784506
PAW double counting = 19004.64443057 -18860.19586202
entropy T*S EENTRO = 0.03701763
eigenvalues EBANDS = -2132.86199391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82097422 eV
energy without entropy = -382.85799186 energy(sigma->0) = -382.83331344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1326921E-04 (-0.6730642E-07)
number of electron 183.9999907 magnetization
augmentation part 6.1484739 magnetization
Broyden mixing:
rms(total) = 0.12531E-03 rms(broyden)= 0.12529E-03
rms(prec ) = 0.13665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
8.8795 6.6085 4.2771 2.6444 2.4691 2.4691 1.4737 1.4737 1.3358 1.3358
1.0957 1.0957 0.6309 0.6309 1.2852 1.1160 1.1160 1.0033 1.0033 0.9661
0.9661 0.6507 0.6507 0.8520 0.8520 0.8018 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.77688579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48773618
PAW double counting = 19004.64294803 -18860.19436055
entropy T*S EENTRO = 0.03701779
eigenvalues EBANDS = -2132.86082534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82098749 eV
energy without entropy = -382.85800528 energy(sigma->0) = -382.83332676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2465002E-05 (-0.2307062E-07)
number of electron 183.9999907 magnetization
augmentation part 6.1484739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14781.60167660
-Hartree energ DENC = -21138.77792489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48778006
PAW double counting = 19004.64235633 -18860.19377161
entropy T*S EENTRO = 0.03700948
eigenvalues EBANDS = -2132.85982153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82098996 eV
energy without entropy = -382.85799944 energy(sigma->0) = -382.83332645
--------------------------------------------------------------------------------------------------------
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 -57.4989 2 -57.4080 3 -57.9424 4 -57.7435 5 -57.4398
6 -58.0209 7 -93.0032 8 -93.4543 9 -92.9652 10 -92.8070
11 -92.7185 12 -93.2241 13 -93.6253 14 -93.1665 15 -92.7299
16 -92.9639 17 -79.3790 18 -79.6833 19 -80.4020 20 -80.2037
21 -79.6309 22 -79.9226 23 -80.4678 24 -80.2919 25 -71.8443
26 -72.1513 27 -72.2272 28 -71.9832 29 -72.4816 30 -72.1052
31 -41.6795 32 -41.5684 33 -43.4509 34 -41.2016 35 -41.1672
36 -41.2668 37 -41.7380 38 -41.7792 39 -41.7051 40 -44.7361
41 -44.6780 42 -39.6372 43 -39.8417 44 -39.7466 45 -39.7771
46 -39.6398 47 -39.7940 48 -42.8518 49 -42.8825 50 -42.6553
51 -43.1463 52 -41.8638 53 -41.7598 54 -43.6954 55 -41.4184
56 -41.1198 57 -41.3764 58 -41.7766 59 -41.8174 60 -41.7317
61 -44.7966 62 -44.7313 63 -39.8090 64 -39.9011 65 -39.7509
66 -39.6411 67 -39.8660 68 -39.8724 69 -43.3231 70 -43.3354
71 -42.8009 72 -42.8356
E-fermi : -5.0472 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0423 2.00000
2 -24.9764 2.00000
3 -24.5134 2.00000
4 -24.4333 2.00000
5 -24.2555 2.00000
6 -24.0996 2.00000
7 -23.7597 2.00000
8 -23.5769 2.00000
9 -20.7305 2.00000
10 -20.6373 2.00000
11 -20.2799 2.00000
12 -20.2433 2.00000
13 -19.5474 2.00000
14 -19.4107 2.00000
15 -17.2972 2.00000
16 -17.2109 2.00000
17 -16.8227 2.00000
18 -16.6893 2.00000
19 -16.3444 2.00000
20 -16.2703 2.00000
21 -13.7553 2.00000
22 -13.5695 2.00000
23 -13.4572 2.00000
24 -13.1841 2.00000
25 -12.8279 2.00000
26 -12.8017 2.00000
27 -12.5354 2.00000
28 -12.4674 2.00000
29 -12.3041 2.00000
30 -12.1912 2.00000
31 -11.8007 2.00000
32 -11.7106 2.00000
33 -11.6104 2.00000
34 -11.3445 2.00000
35 -11.2339 2.00000
36 -11.2335 2.00000
37 -10.5790 2.00000
38 -10.3939 2.00000
39 -10.3041 2.00000
40 -10.1581 2.00000
41 -10.0216 2.00000
42 -9.9123 2.00000
43 -9.8120 2.00000
44 -9.7589 2.00000
45 -9.6565 2.00000
46 -9.5915 2.00000
47 -9.5456 2.00000
48 -9.4859 2.00000
49 -9.3896 2.00000
50 -9.2994 2.00000
51 -9.2416 2.00000
52 -9.2049 2.00000
53 -9.0962 2.00000
54 -9.0594 2.00000
55 -9.0329 2.00000
56 -8.9222 2.00000
57 -8.8178 2.00000
58 -8.7391 2.00000
59 -8.6702 2.00000
60 -8.6173 2.00000
61 -8.4995 2.00000
62 -8.3521 2.00000
63 -8.2170 2.00000
64 -8.1881 2.00000
65 -8.1325 2.00000
66 -8.0639 2.00000
67 -7.9614 2.00000
68 -7.8878 2.00000
69 -7.8759 2.00000
70 -7.7662 2.00000
71 -7.6221 2.00000
72 -7.5392 2.00000
73 -7.4847 2.00000
74 -7.3636 2.00000
75 -7.2363 2.00000
76 -7.1954 2.00000
77 -7.0450 2.00000
78 -7.0027 2.00000
79 -6.9154 2.00000
80 -6.8320 2.00000
81 -6.7816 2.00000
82 -6.7012 2.00000
83 -6.6176 2.00000
84 -6.5474 2.00000
85 -6.1358 2.00000
86 -6.0354 2.00000
87 -5.9433 2.00000
88 -5.6380 2.00024
89 -5.5956 2.00073
90 -5.3488 2.05455
91 -5.2369 2.03794
92 -5.1835 1.90653
93 -0.8402 -0.00000
94 -0.7422 -0.00000
95 -0.4191 -0.00000
96 -0.2877 -0.00000
97 -0.2047 -0.00000
98 -0.1308 -0.00000
99 -0.0740 -0.00000
100 -0.0205 -0.00000
101 0.1594 -0.00000
102 0.1978 -0.00000
103 0.2429 -0.00000
104 0.3315 0.00000
105 0.3729 0.00000
106 0.4070 0.00000
107 0.4964 0.00000
108 0.5157 0.00000
109 0.5472 0.00000
110 0.5900 0.00000
111 0.5993 0.00000
112 0.6785 0.00000
113 0.6963 0.00000
114 0.7063 0.00000
115 0.7530 0.00000
116 0.7956 0.00000
117 0.8101 0.00000
118 0.8197 0.00000
119 0.8544 0.00000
120 0.8826 0.00000
121 0.8993 0.00000
122 0.9158 0.00000
123 0.9740 0.00000
124 1.0147 0.00000
125 1.0442 0.00000
126 1.0855 0.00000
127 1.0907 0.00000
128 1.1058 0.00000
129 1.1436 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.002 -0.003 8.436 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.633 0.003
0.003 0.004 0.005 -0.002 8.424 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.343 -3.125 0.093 0.193 -0.018 0.014 0.030 -0.003
-3.125 1.358 -0.071 -0.153 0.024 -0.008 -0.017 0.002
0.093 -0.071 1.593 -0.002 -0.008 0.138 -0.003 0.005
0.193 -0.153 -0.002 1.593 0.005 -0.003 0.133 -0.001
-0.018 0.024 -0.008 0.005 1.623 0.005 -0.002 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.002 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4729.35863 4335.65414 5716.57634 579.05311 -498.51824 1199.98160
Hartree 6705.91266 6447.00158 7985.86698 527.23968 -428.10678 1174.34145
E(xc) -723.91999 -724.39635 -724.34842 0.11567 -0.33732 -0.22995
Local -13416.35609-12770.71460-15681.14105 -1108.32030 906.15677 -2379.60344
n-local -65.42651 -61.71083 -64.79205 -1.36270 1.33469 -0.56956
augment 10.79150 10.27221 9.99763 -0.13023 1.39261 -0.06705
Kinetic 2741.78530 2740.77640 2732.67794 3.40451 18.08495 7.22219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0917407 -10.3547003 -12.3998846 -0.0002632 0.0066862 1.0752385
in kB -0.9064302 -1.8433407 -2.2074238 -0.0000469 0.0011903 0.1914136
external PRESSURE = -1.6523982 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.314E+02 -.105E+03 -.106E+03 0.302E+02 0.102E+03 -.111E+01 0.131E+01 0.322E+01 0.367E-05 -.107E-04 0.400E-04
0.614E+02 0.186E+03 0.253E+02 -.610E+02 -.183E+03 -.250E+02 -.449E+00 -.300E+01 -.411E+00 0.555E-04 0.810E-06 0.139E-04
0.157E+03 0.113E+03 0.273E+02 -.155E+03 -.110E+03 -.272E+02 -.183E+01 -.255E+01 -.168E+00 0.117E-04 0.250E-04 0.138E-04
-.155E+03 -.249E+02 -.864E+02 0.154E+03 0.247E+02 0.833E+02 0.148E+01 0.159E+00 0.307E+01 -.285E-04 -.121E-04 -.268E-04
0.655E+02 -.609E+02 -.123E+03 -.629E+02 0.610E+02 0.122E+03 -.281E+01 -.102E+01 0.129E+01 -.407E-04 0.296E-04 0.178E-04
0.558E+02 -.145E+03 -.588E+02 -.536E+02 0.143E+03 0.575E+02 -.214E+01 0.196E+01 0.133E+01 0.341E-05 -.116E-03 0.332E-04
0.883E+02 0.600E+02 0.400E+01 -.907E+02 -.615E+02 -.482E+01 0.237E+01 0.148E+01 0.863E+00 0.273E-04 0.287E-05 -.710E-04
0.122E+03 0.226E+02 -.171E+02 -.122E+03 -.255E+02 0.192E+02 -.129E+00 0.290E+01 -.206E+01 -.914E-05 -.825E-05 0.326E-04
-.126E+02 -.159E+03 0.120E+02 0.137E+02 0.161E+03 -.143E+02 -.118E+01 -.147E+01 0.224E+01 0.133E-03 0.108E-03 -.487E-04
-.667E+02 0.107E+03 0.809E+02 0.681E+02 -.107E+03 -.796E+02 -.133E+01 -.274E+00 -.947E+00 0.384E-04 -.462E-04 -.896E-04
0.129E+02 0.162E+03 -.851E+02 -.134E+02 -.164E+03 0.865E+02 0.513E+00 0.244E+01 -.153E+01 0.538E-04 -.348E-04 -.774E-04
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-.401E+02 -.864E+02 -.515E+02 0.390E+02 0.862E+02 0.539E+02 0.985E+00 0.246E+00 -.233E+01 -.176E-04 -.914E-04 -.851E-06
-.199E+03 0.109E+03 0.533E+02 0.202E+03 -.111E+03 -.551E+02 -.287E+01 0.179E+01 0.134E+01 0.218E-03 0.717E-04 -.519E-04
0.486E+02 0.102E+03 0.888E+02 -.503E+02 -.103E+03 -.907E+02 0.162E+01 0.166E+00 0.123E+01 -.148E-03 -.175E-04 -.924E-04
0.670E+02 0.114E+03 -.975E+02 -.690E+02 -.114E+03 0.996E+02 0.200E+01 -.672E-01 -.258E+01 -.537E-04 -.773E-06 0.205E-03
-.752E+02 -.487E+02 0.271E+03 0.111E+03 0.422E+02 -.283E+03 -.352E+02 0.659E+01 0.116E+02 0.128E-03 -.188E-04 0.376E-04
0.960E+02 -.746E+02 -.123E+03 -.106E+03 0.743E+02 0.143E+03 0.939E+01 0.238E+00 -.192E+02 0.260E-03 0.205E-04 -.271E-04
0.702E+02 -.121E+03 0.242E+03 -.360E+02 0.113E+03 -.239E+03 -.343E+02 0.728E+01 -.236E+01 0.186E-04 -.806E-04 -.344E-04
0.242E+03 -.227E+03 -.552E+02 -.226E+03 0.261E+03 0.474E+02 -.153E+02 -.340E+02 0.778E+01 0.203E-04 -.707E-04 0.107E-03
0.214E+02 0.105E+01 0.261E+03 -.470E+02 -.255E+02 -.271E+03 0.258E+02 0.245E+02 0.989E+01 -.421E-04 -.535E-04 -.158E-03
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-.313E+01 0.747E+02 -.216E+02 0.209E+01 -.768E+02 0.231E+02 0.108E+01 0.199E+01 -.152E+01 0.445E-04 -.168E-04 -.304E-04
0.929E+02 0.384E+02 -.207E+03 -.914E+02 -.533E+02 0.210E+03 -.158E+01 0.149E+02 -.293E+01 0.177E-04 0.106E-03 -.953E-04
-.277E+02 -.130E+03 0.120E+03 0.183E+02 0.127E+03 -.135E+03 0.112E+02 0.309E+01 0.150E+02 -.862E-04 -.526E-04 -.171E-04
-.409E+02 0.120E+03 0.277E+01 0.396E+02 -.120E+03 -.236E+01 0.147E+01 0.119E+00 0.586E+00 0.186E-04 0.632E-04 0.777E-04
-.721E+02 0.846E+02 -.210E+03 0.590E+02 -.904E+02 0.214E+03 0.125E+02 0.554E+01 -.526E+01 0.347E-04 -.184E-04 -.210E-05
-.747E+02 0.182E+03 0.101E+03 0.609E+02 -.183E+03 -.106E+03 0.138E+02 0.436E+00 0.551E+01 -.242E-04 0.950E-04 0.540E-04
0.452E+02 0.275E+02 -.727E+02 -.468E+02 -.302E+02 0.770E+02 0.155E+01 0.266E+01 -.428E+01 -.596E-05 0.187E-05 0.180E-04
0.102E+02 -.748E+02 -.421E+02 -.896E+01 0.796E+02 0.438E+02 -.125E+01 -.484E+01 -.175E+01 0.238E-05 -.255E-05 0.142E-04
0.452E+02 -.515E+02 0.772E+02 -.512E+02 0.554E+02 -.811E+02 0.597E+01 -.389E+01 0.383E+01 0.351E-04 -.199E-04 0.931E-05
0.279E+02 0.638E+02 -.497E+02 -.287E+02 -.662E+02 0.546E+02 0.747E+00 0.232E+01 -.482E+01 0.119E-04 -.981E-05 0.160E-04
-.348E+02 0.610E+02 0.336E+02 0.394E+02 -.629E+02 -.356E+02 -.465E+01 0.192E+01 0.197E+01 0.284E-04 -.599E-05 0.257E-05
0.506E+02 0.590E+02 0.413E+02 -.544E+02 -.607E+02 -.446E+02 0.384E+01 0.170E+01 0.329E+01 0.813E-06 -.794E-05 -.830E-05
0.726E+02 0.141E+02 0.471E+02 -.765E+02 -.135E+02 -.508E+02 0.389E+01 -.587E+00 0.365E+01 0.505E-05 0.253E-05 -.131E-05
0.577E+02 0.402E+02 -.476E+02 -.600E+02 -.420E+02 0.521E+02 0.227E+01 0.171E+01 -.452E+01 0.141E-05 0.706E-05 0.142E-04
0.437E+01 0.682E+02 0.276E+02 -.117E+01 -.722E+02 -.293E+02 -.319E+01 0.399E+01 0.172E+01 0.471E-05 0.474E-05 -.179E-05
0.660E+02 -.589E+02 0.939E+02 -.707E+02 0.628E+02 -.997E+02 0.466E+01 -.385E+01 0.574E+01 0.644E-05 -.132E-04 -.868E-05
0.114E+03 0.335E+01 -.455E+02 -.121E+03 -.550E+01 0.490E+02 0.734E+01 0.215E+01 -.339E+01 0.172E-04 -.416E-05 0.153E-04
-.496E+01 -.359E+02 0.504E+02 0.574E+01 0.368E+02 -.533E+02 -.108E+01 -.906E+00 0.291E+01 0.390E-05 -.544E-05 0.275E-04
0.807E+01 -.628E+02 -.309E+02 -.793E+01 0.651E+02 0.328E+02 -.142E+00 -.234E+01 -.191E+01 0.964E-05 -.126E-04 -.167E-04
-.168E+02 0.280E+02 -.106E+02 0.190E+02 -.295E+02 0.126E+02 -.210E+01 0.129E+01 -.186E+01 -.301E-04 -.594E-05 -.214E-04
-.617E+01 0.333E+02 0.521E+02 0.621E+01 -.347E+02 -.547E+02 -.203E+00 0.145E+01 0.268E+01 -.230E-05 0.571E-05 0.241E-04
0.276E+02 0.610E+02 -.474E+01 -.296E+02 -.633E+02 0.364E+01 0.196E+01 0.216E+01 0.110E+01 0.212E-04 0.972E-06 -.139E-04
-.173E+02 0.418E+02 -.328E+02 0.199E+02 -.431E+02 0.339E+02 -.252E+01 0.136E+01 -.125E+01 0.153E-05 0.721E-05 -.345E-04
0.865E+02 -.190E+02 -.282E+02 -.932E+02 0.212E+02 0.271E+02 0.675E+01 -.223E+01 0.102E+01 -.309E-04 0.220E-04 -.797E-05
-.187E+02 -.437E+02 -.793E+02 0.221E+02 0.479E+02 0.841E+02 -.332E+01 -.424E+01 -.478E+01 0.176E-04 0.370E-04 0.136E-04
-.587E+02 -.365E+02 0.361E+02 0.644E+02 0.383E+02 -.376E+02 -.635E+01 -.174E+01 0.139E+01 -.227E-04 -.972E-05 -.600E-05
0.212E+02 -.785E+02 -.399E+02 -.240E+02 0.835E+02 0.451E+02 0.287E+01 -.471E+01 -.484E+01 -.101E-04 -.184E-04 -.175E-04
-.229E+02 -.118E+02 -.841E+02 0.221E+02 0.120E+02 0.894E+02 0.917E+00 -.737E-01 -.517E+01 -.890E-05 0.552E-06 -.282E-05
-.969E+02 0.111E+02 -.867E+01 0.102E+03 -.123E+02 0.798E+01 -.524E+01 0.116E+01 0.498E+00 -.168E-04 -.555E-05 -.891E-05
-.358E+02 -.566E+02 0.859E+02 0.391E+02 0.627E+02 -.900E+02 -.332E+01 -.606E+01 0.422E+01 -.310E-04 -.596E-04 0.102E-04
0.649E+00 -.193E+02 -.852E+02 0.189E+00 0.200E+02 0.906E+02 -.805E+00 -.616E+00 -.535E+01 -.120E-04 0.551E-05 0.373E-05
0.363E+02 0.329E+02 -.176E+02 -.385E+02 -.370E+02 0.171E+02 0.206E+01 0.464E+01 0.738E+00 -.112E-04 0.674E-05 0.567E-06
0.521E+02 -.535E+02 -.515E+01 -.559E+02 0.574E+02 0.329E+01 0.363E+01 -.373E+01 0.190E+01 -.667E-05 -.364E-05 0.418E-05
0.127E+02 -.817E+02 0.143E+02 -.129E+02 0.865E+02 -.164E+02 0.257E+00 -.490E+01 0.209E+01 -.251E-05 -.340E-04 0.100E-04
0.504E+01 -.365E+02 -.728E+02 -.483E+01 0.371E+02 0.782E+02 -.167E+00 -.659E+00 -.532E+01 -.129E-05 -.212E-04 0.215E-04
0.626E+02 -.145E+02 0.586E+00 -.673E+02 0.122E+02 -.169E+01 0.481E+01 0.224E+01 0.106E+01 -.181E-05 -.268E-04 0.468E-05
-.283E+02 -.875E+02 0.898E+02 0.297E+02 0.937E+02 -.950E+02 -.140E+01 -.624E+01 0.528E+01 -.303E-05 -.304E-04 -.219E-04
-.358E+02 -.851E+02 -.772E+02 0.361E+02 0.905E+02 0.834E+02 -.238E+00 -.540E+01 -.626E+01 -.815E-05 -.285E-04 0.134E-04
-.454E+02 0.148E+02 0.528E+02 0.460E+02 -.150E+02 -.556E+02 -.577E+00 0.181E+00 0.296E+01 0.247E-04 0.192E-04 -.166E-04
-.718E+02 0.287E+02 -.185E+02 0.743E+02 -.299E+02 0.203E+02 -.247E+01 0.944E+00 -.171E+01 0.197E-04 -.250E-05 -.729E-06
0.357E+02 0.453E+02 0.471E+00 -.382E+02 -.465E+02 0.499E+00 0.259E+01 0.137E+01 -.916E+00 -.412E-04 -.395E-05 0.949E-05
0.528E+01 0.142E+01 0.530E+02 -.581E+01 0.229E+00 -.553E+02 0.534E+00 -.171E+01 0.246E+01 -.178E-04 0.281E-04 -.193E-04
0.343E+02 -.197E+01 -.289E+02 -.367E+02 0.401E+01 0.291E+02 0.238E+01 -.199E+01 -.271E+00 -.136E-04 0.884E-05 0.350E-06
0.167E+02 0.580E+02 -.247E+02 -.177E+02 -.607E+02 0.250E+02 0.110E+01 0.282E+01 -.327E+00 -.661E-05 -.345E-05 0.253E-06
-.271E+02 -.579E+02 -.565E+02 0.283E+02 0.657E+02 0.585E+02 -.112E+01 -.722E+01 -.180E+01 -.711E-05 -.396E-04 -.129E-04
-.780E+02 0.579E+02 -.455E+02 0.845E+02 -.626E+02 0.472E+02 -.601E+01 0.429E+01 -.157E+01 -.321E-04 0.267E-04 -.203E-04
-.698E+02 0.124E+02 0.657E+02 0.747E+02 -.110E+02 -.704E+02 -.501E+01 -.145E+01 0.479E+01 0.352E-04 0.338E-04 -.213E-04
-.341E+02 0.850E+02 -.304E+02 0.359E+02 -.904E+02 0.344E+02 -.182E+01 0.554E+01 -.404E+01 0.558E-05 -.109E-04 0.368E-04
-----------------------------------------------------------------------------------------------
0.324E+02 -.502E+02 -.302E+02 -.291E-12 -.711E-13 0.995E-13 -.324E+02 0.502E+02 0.302E+02 0.428E-03 -.556E-03 -.442E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53699 10.52420 4.95148 -0.215574 0.032182 -0.030349
8.11180 7.91181 4.25364 -0.055672 -0.057514 -0.028356
4.20115 9.09977 3.47625 -0.037365 0.008481 -0.012533
19.57541 12.86072 7.23235 -0.326585 -0.029479 0.055301
16.83254 11.63314 7.73774 -0.126463 -0.881294 -0.332384
17.78631 15.50897 7.20041 0.030231 0.014059 -0.008790
8.13089 9.77384 4.32552 -0.008264 -0.017960 0.042101
5.13813 10.69818 3.74958 -0.010132 -0.010946 -0.011519
10.80953 10.75894 5.45555 -0.075050 -0.118057 -0.052941
13.31623 9.39741 5.17848 0.006943 0.184429 0.305166
11.29536 8.39745 7.33970 -0.047251 0.125858 -0.082676
18.35385 11.54714 6.66750 -0.391988 0.205056 -0.119479
19.27808 14.56652 6.53011 -0.119698 0.031328 0.010390
19.04099 8.44252 6.46589 -0.062612 -0.387086 -0.490031
17.04018 6.45109 5.41266 -0.086276 -0.302759 -0.651691
16.89643 7.34858 8.33944 -0.020975 -0.238600 -0.516301
8.52115 10.37493 2.83627 0.021476 0.010184 0.028004
9.25433 10.26380 5.43049 -0.273688 -0.036702 0.065114
5.87413 11.24889 2.34789 -0.022471 -0.029128 0.041374
4.06553 11.89633 4.18653 0.034543 0.044152 -0.063655
17.84026 11.74410 5.09390 0.261094 0.001107 0.108469
18.91556 10.01922 6.87514 0.119994 0.159250 0.082208
19.13432 14.31014 4.88381 0.058991 -0.019158 -0.045399
20.63467 15.50576 6.73489 0.079666 0.162662 0.020678
11.79073 9.42577 6.00413 0.044255 -0.142237 -0.057890
10.45819 9.18259 8.62324 -0.106578 0.078594 -0.002916
13.56156 11.09631 4.90729 1.771086 -0.138083 -0.532856
17.62679 7.44279 6.71175 0.146116 0.483441 0.999262
17.96497 7.72053 9.63612 -0.557142 -0.177923 -0.328302
18.06761 5.18595 4.82330 0.079480 0.037117 0.012065
6.20419 9.96010 5.83822 -0.037013 -0.009433 0.015097
6.79656 11.53789 5.30469 -0.002028 -0.008532 -0.009218
7.78447 10.84265 2.39352 -0.044149 0.018319 -0.034539
7.95123 7.44832 5.23754 -0.003168 0.017660 0.026180
9.06124 7.52768 3.85187 0.022033 0.028466 0.000655
7.31110 7.57313 3.57803 -0.003147 -0.045208 -0.002911
3.40403 9.23028 2.72797 -0.006613 -0.028295 0.001013
3.73317 8.76083 4.41500 -0.008001 -0.010173 -0.024037
4.86078 8.29008 3.12819 0.004817 0.040087 0.000578
5.31205 11.68908 1.69224 -0.027550 0.025841 -0.035891
3.22470 11.61938 4.57586 -0.105251 -0.010289 0.040888
11.28064 11.16996 4.10576 -0.303891 -0.014439 0.009301
10.90094 11.92187 6.39876 -0.004646 -0.044126 -0.020668
14.32746 8.76286 6.06467 0.149649 -0.160972 0.107854
13.40269 8.68646 3.85874 -0.161599 0.076570 0.072873
10.35654 7.37393 6.81785 -0.094605 -0.130963 -0.005954
12.50797 7.76128 7.92205 0.093663 0.011193 -0.065932
9.50605 9.50854 8.47254 -0.025696 -0.037343 -0.020653
10.92915 9.79229 9.28651 0.101959 -0.020309 -0.020190
14.54420 11.36493 4.70566 -0.629562 0.072826 -0.017786
13.17078 11.73313 5.58793 0.083510 0.269221 0.362773
19.37622 12.88516 8.31787 0.140738 0.135942 0.075600
20.64331 12.62687 7.11813 0.006768 -0.103114 -0.190592
18.25705 12.48059 4.60167 -0.014529 -0.003577 0.117205
17.00589 11.76019 8.81081 0.033418 0.043359 0.097303
16.38458 10.62056 7.57518 -0.118694 0.514965 0.242550
16.12473 12.37482 7.37004 -0.235692 0.244560 0.040763
17.74833 16.52110 6.76252 0.075828 -0.046433 -0.029318
17.83754 15.63941 8.29220 0.047972 -0.037034 0.048705
16.81423 15.04157 6.98109 0.101511 -0.138733 -0.042237
19.29878 15.05718 4.28632 -0.009960 0.006007 0.045722
20.63467 16.13055 7.47687 0.021179 0.011390 -0.046796
19.32962 8.33036 4.99393 0.052612 -0.002960 0.144899
20.19586 7.98248 7.26859 0.124126 -0.194969 0.085336
15.78375 5.79583 5.89394 0.073591 0.096737 0.054176
16.78743 7.30192 4.20235 0.012859 -0.060288 0.154365
15.77432 8.31924 8.46858 0.002933 0.048439 -0.010143
16.37555 5.94873 8.49485 0.116060 0.146525 0.010158
18.12480 8.68428 9.86628 0.123187 0.557738 0.206513
18.76975 7.15652 9.83502 0.522138 -0.344387 0.134095
18.80090 5.39877 4.14469 -0.138633 -0.016031 0.142380
18.33939 4.39791 5.41155 -0.046215 0.110787 -0.062180
-----------------------------------------------------------------------------------
total drift: -0.022966 -0.015308 0.020560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8209899587 eV
energy without entropy= -382.8579994380 energy(sigma->0) = -382.83332645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.186
2 0.672 1.507 0.017 2.196
3 0.672 1.503 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.671 1.498 0.017 2.187
7 0.670 0.969 0.338 1.977
8 0.673 0.962 0.320 1.955
9 0.681 0.976 0.279 1.935
10 0.683 0.985 0.237 1.905
11 0.678 0.983 0.237 1.898
12 0.666 0.961 0.335 1.962
13 0.671 0.955 0.317 1.943
14 0.673 0.964 0.277 1.914
15 0.677 0.979 0.239 1.896
16 0.679 0.971 0.228 1.878
17 1.244 2.951 0.010 4.205
18 1.239 2.977 0.006 4.221
19 1.242 2.953 0.010 4.204
20 1.245 2.945 0.011 4.201
21 1.243 2.944 0.010 4.198
22 1.234 2.985 0.005 4.223
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.011 4.201
25 0.971 2.205 0.006 3.183
26 0.963 2.237 0.014 3.214
27 0.972 2.219 0.015 3.205
28 0.974 2.187 0.006 3.167
29 0.963 2.252 0.014 3.230
30 0.962 2.230 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.153
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.159
51 0.163 0.004 0.000 0.168
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.158 0.002 0.000 0.160
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.154 0.001 0.000 0.155
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.169
70 0.165 0.004 0.000 0.169
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.05 91.98
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 691.155
User time (sec): 620.845
System time (sec): 70.310
Elapsed time (sec): 692.757
Maximum memory used (kb): 1303072.
Average memory used (kb): N/A
Minor page faults: 375106
Major page faults: 0
Voluntary context switches: 12774