iterations/neb0_image01_iter1_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 2024.09.28 22:28:39
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.243 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.478- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202514130 0.529169150 0.305672550
0.254479780 0.399005820 0.256812070
0.124281410 0.457966640 0.206921620
0.657682680 0.636635120 0.507033400
0.561090160 0.578938650 0.508125780
0.607740150 0.773722190 0.506880240
0.256455270 0.492204040 0.263821870
0.155807990 0.537694340 0.224702870
0.347898430 0.541381420 0.339888240
0.437093090 0.476949930 0.340691250
0.362258780 0.424287890 0.464322970
0.618190310 0.572793940 0.459098170
0.655314660 0.723270890 0.462164770
0.648502660 0.420177530 0.455478050
0.583609700 0.318786270 0.385085760
0.578513050 0.364689880 0.580119970
0.269079160 0.525418020 0.166082570
0.296399070 0.512471350 0.334841300
0.180311570 0.563487130 0.130398810
0.120462750 0.598862660 0.251531270
0.615924480 0.581072960 0.349451730
0.637875540 0.498034820 0.483368820
0.650994380 0.712539070 0.351713960
0.702961630 0.764628030 0.477841850
0.382644540 0.478474450 0.381523640
0.333145630 0.462121790 0.549729360
0.459065070 0.556684260 0.346877300
0.603166330 0.367980970 0.473592790
0.613706340 0.383439580 0.667048280
0.618660970 0.256089580 0.347824960
0.190895410 0.500576540 0.364180110
0.210327770 0.580008000 0.329875100
0.243496410 0.545404110 0.135341420
0.249324060 0.376072390 0.322700290
0.286205630 0.380034140 0.230014220
0.227703680 0.381909900 0.212099120
0.097759070 0.464127540 0.156873220
0.108748540 0.440201480 0.269092310
0.146689060 0.418168050 0.183295350
0.161834030 0.586599040 0.087157730
0.092085690 0.586484840 0.277639630
0.364297000 0.561370070 0.249953600
0.346767170 0.600267540 0.400979370
0.461103090 0.424520550 0.393307420
0.439193070 0.459624380 0.243872400
0.330773370 0.375118330 0.424064560
0.401726030 0.390053640 0.503640490
0.301522550 0.478581480 0.538795900
0.349169760 0.492486040 0.593762200
0.481923460 0.571598100 0.300815500
0.464881630 0.578807730 0.406839700
0.653543000 0.638175050 0.580108710
0.691743410 0.617809700 0.494572920
0.628223720 0.623435290 0.327649230
0.561270900 0.568963320 0.580272750
0.539009420 0.541992890 0.476349330
0.546669370 0.628912410 0.497309200
0.606994270 0.824161240 0.477508430
0.609804940 0.779246950 0.579810830
0.575678490 0.749554660 0.491679650
0.659046280 0.749913880 0.313760830
0.703290530 0.799678300 0.522458090
0.660048670 0.415111030 0.358746940
0.687679620 0.399791390 0.510261950
0.541840310 0.286749740 0.417976710
0.575453870 0.361635030 0.305508910
0.541324030 0.414080100 0.586278500
0.561290250 0.295288310 0.591805140
0.620292460 0.432030960 0.682011690
0.640720090 0.354330710 0.680138110
0.643280760 0.267138640 0.303578070
0.628217270 0.218311030 0.389076240
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)
0.20251413 0.52916915 0.30567255
0.25447978 0.39900582 0.25681207
0.12428141 0.45796664 0.20692162
0.65768268 0.63663512 0.50703340
0.56109016 0.57893865 0.50812578
0.60774015 0.77372219 0.50688024
0.25645527 0.49220404 0.26382187
0.15580799 0.53769434 0.22470287
0.34789843 0.54138142 0.33988824
0.43709309 0.47694993 0.34069125
0.36225878 0.42428789 0.46432297
0.61819031 0.57279394 0.45909817
0.65531466 0.72327089 0.46216477
0.64850266 0.42017753 0.45547805
0.58360970 0.31878627 0.38508576
0.57851305 0.36468988 0.58011997
0.26907916 0.52541802 0.16608257
0.29639907 0.51247135 0.33484130
0.18031157 0.56348713 0.13039881
0.12046275 0.59886266 0.25153127
0.61592448 0.58107296 0.34945173
0.63787554 0.49803482 0.48336882
0.65099438 0.71253907 0.35171396
0.70296163 0.76462803 0.47784185
0.38264454 0.47847445 0.38152364
0.33314563 0.46212179 0.54972936
0.45906507 0.55668426 0.34687730
0.60316633 0.36798097 0.47359279
0.61370634 0.38343958 0.66704828
0.61866097 0.25608958 0.34782496
0.19089541 0.50057654 0.36418011
0.21032777 0.58000800 0.32987510
0.24349641 0.54540411 0.13534142
0.24932406 0.37607239 0.32270029
0.28620563 0.38003414 0.23001422
0.22770368 0.38190990 0.21209912
0.09775907 0.46412754 0.15687322
0.10874854 0.44020148 0.26909231
0.14668906 0.41816805 0.18329535
0.16183403 0.58659904 0.08715773
0.09208569 0.58648484 0.27763963
0.36429700 0.56137007 0.24995360
0.34676717 0.60026754 0.40097937
0.46110309 0.42452055 0.39330742
0.43919307 0.45962438 0.24387240
0.33077337 0.37511833 0.42406456
0.40172603 0.39005364 0.50364049
0.30152255 0.47858148 0.53879590
0.34916976 0.49248604 0.59376220
0.48192346 0.57159810 0.30081550
0.46488163 0.57880773 0.40683970
0.65354300 0.63817505 0.58010871
0.69174341 0.61780970 0.49457292
0.62822372 0.62343529 0.32764923
0.56127090 0.56896332 0.58027275
0.53900942 0.54199289 0.47634933
0.54666937 0.62891241 0.49730920
0.60699427 0.82416124 0.47750843
0.60980494 0.77924695 0.57981083
0.57567849 0.74955466 0.49167965
0.65904628 0.74991388 0.31376083
0.70329053 0.79967830 0.52245809
0.66004867 0.41511103 0.35874694
0.68767962 0.39979139 0.51026195
0.54184031 0.28674974 0.41797671
0.57545387 0.36163503 0.30550891
0.54132403 0.41408010 0.58627850
0.56129025 0.29528831 0.59180514
0.62029246 0.43203096 0.68201169
0.64072009 0.35433071 0.68013811
0.64328076 0.26713864 0.30357807
0.62821727 0.21831103 0.38907624
position of ions in cartesian coordinates (Angst):
6.07542390 10.58338300 4.58508825
7.63439340 7.98011640 3.85218105
3.72844230 9.15933280 3.10382430
19.73048040 12.73270240 7.60550100
16.83270480 11.57877300 7.62188670
18.23220450 15.47444380 7.60320360
7.69365810 9.84408080 3.95732805
4.67423970 10.75388680 3.37054305
10.43695290 10.82762840 5.09832360
13.11279270 9.53899860 5.11036875
10.86776340 8.48575780 6.96484455
18.54570930 11.45587880 6.88647255
19.65943980 14.46541780 6.93247155
19.45507980 8.40355060 6.83217075
17.50829100 6.37572540 5.77628640
17.35539150 7.29379760 8.70179955
8.07237480 10.50836040 2.49123855
8.89197210 10.24942700 5.02261950
5.40934710 11.26974260 1.95598215
3.61388250 11.97725320 3.77296905
18.47773440 11.62145920 5.24177595
19.13626620 9.96069640 7.25053230
19.52983140 14.25078140 5.27570940
21.08884890 15.29256060 7.16762775
11.47933620 9.56948900 5.72285460
9.99436890 9.24243580 8.24594040
13.77195210 11.13368520 5.20315950
18.09498990 7.35961940 7.10389185
18.41119020 7.66879160 10.00572420
18.55982910 5.12179160 5.21737440
5.72686230 10.01153080 5.46270165
6.30983310 11.60016000 4.94812650
7.30489230 10.90808220 2.03012130
7.47972180 7.52144780 4.84050435
8.58616890 7.60068280 3.45021330
6.83111040 7.63819800 3.18148680
2.93277210 9.28255080 2.35309830
3.26245620 8.80402960 4.03638465
4.40067180 8.36336100 2.74943025
4.85502090 11.73198080 1.30736595
2.76257070 11.72969680 4.16459445
10.92891000 11.22740140 3.74930400
10.40301510 12.00535080 6.01469055
13.83309270 8.49041100 5.89961130
13.17579210 9.19248760 3.65808600
9.92320110 7.50236660 6.36096840
12.05178090 7.80107280 7.55460735
9.04567650 9.57162960 8.08193850
10.47509280 9.84972080 8.90643300
14.45770380 11.43196200 4.51223250
13.94644890 11.57615460 6.10259550
19.60629000 12.76350100 8.70163065
20.75230230 12.35619400 7.41859380
18.84671160 12.46870580 4.91473845
16.83812700 11.37926640 8.70409125
16.17028260 10.83985780 7.14523995
16.40008110 12.57824820 7.45963800
18.20982810 16.48322480 7.16262645
18.29414820 15.58493900 8.69716245
17.27035470 14.99109320 7.37519475
19.77138840 14.99827760 4.70641245
21.09871590 15.99356600 7.83687135
19.80146010 8.30222060 5.38120410
20.63038860 7.99582780 7.65392925
16.25520930 5.73499480 6.26965065
17.26361610 7.23270060 4.58263365
16.23972090 8.28160200 8.79417750
16.83870750 5.90576620 8.87707710
18.60877380 8.64061920 10.23017535
19.22160270 7.08661420 10.20207165
19.29842280 5.34277280 4.55367105
18.84651810 4.36622060 5.83614360
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2378
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447194E+04 (-0.4419346E+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 = 13801.40826636
-Hartree energ DENC = -19320.13054316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72162634
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02421204
eigenvalues EBANDS = -1103.67951003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19400374 eV
energy without entropy = 1447.16979170 energy(sigma->0) = 1447.18593306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223050E+04 (-0.1145897E+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 = 13801.40826636
-Hartree energ DENC = -19320.13054316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72162634
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03574190
eigenvalues EBANDS = -2326.74056637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14447726 eV
energy without entropy = 224.10873536 energy(sigma->0) = 224.13256330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872267E+03 (-0.5837936E+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 = 13801.40826636
-Hartree energ DENC = -19320.13054316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72162634
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03446904
eigenvalues EBANDS = -2913.96601226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08224150 eV
energy without entropy = -363.11671053 energy(sigma->0) = -363.09373118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042828E+02 (-0.7015307E+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 = 13801.40826636
-Hartree energ DENC = -19320.13054316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72162634
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928748
eigenvalues EBANDS = -2984.39911184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51052263 eV
energy without entropy = -433.54981011 energy(sigma->0) = -433.52361846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571965E+01 (-0.1569471E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2860633 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -19320.13054316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72162634
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946525
eigenvalues EBANDS = -2985.97125499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08248800 eV
energy without entropy = -435.12195325 energy(sigma->0) = -435.09564309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598077E+02 (-0.1480557E+02)
number of electron 184.0000052 magnetization
augmentation part 6.3920982 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -19748.90217884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03465088
PAW double counting = 10121.24160535 -9975.74963549
entropy T*S EENTRO = 0.04878443
eigenvalues EBANDS = -2531.42491323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10171494 eV
energy without entropy = -389.15049937 energy(sigma->0) = -389.11797642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471525E+01 (-0.1360492E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0994734 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -19891.73463782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25316871
PAW double counting = 15013.36150426 -14868.58936985
entropy T*S EENTRO = 0.02761476
eigenvalues EBANDS = -2392.59844243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63019040 eV
energy without entropy = -385.65780516 energy(sigma->0) = -385.63939532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478574E+01 (-0.2119477E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1960341 magnetization
Broyden mixing:
rms(total) = 0.43342E+00 rms(broyden)= 0.43334E+00
rms(prec ) = 0.45303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2732 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -19964.83529003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24041816
PAW double counting = 17227.81662178 -17083.25402663
entropy T*S EENTRO = 0.04011895
eigenvalues EBANDS = -2321.80943098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15161678 eV
energy without entropy = -384.19173572 energy(sigma->0) = -384.16498976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5415118E+00 (-0.1761526E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1675433 magnetization
Broyden mixing:
rms(total) = 0.13849E+00 rms(broyden)= 0.13833E+00
rms(prec ) = 0.15701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.2890 1.0840 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20047.65210738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44922382
PAW double counting = 18915.14325071 -18770.88989580
entropy T*S EENTRO = 0.02373420
eigenvalues EBANDS = -2242.33428252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61010502 eV
energy without entropy = -383.63383922 energy(sigma->0) = -383.61801642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6996166E-01 (-0.2934263E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1598651 magnetization
Broyden mixing:
rms(total) = 0.10503E+00 rms(broyden)= 0.10484E+00
rms(prec ) = 0.12195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.3092 1.0820 1.0399 0.7605 0.7605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20063.73243213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86462925
PAW double counting = 18974.19587696 -18829.91176381
entropy T*S EENTRO = 0.03396127
eigenvalues EBANDS = -2226.64038687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54014336 eV
energy without entropy = -383.57410463 energy(sigma->0) = -383.55146379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2117363E-01 (-0.2860209E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1551075 magnetization
Broyden mixing:
rms(total) = 0.99203E-01 rms(broyden)= 0.99005E-01
rms(prec ) = 0.11666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.2465 1.3296 1.0912 1.0912 0.9064 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20072.88157929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07733470
PAW double counting = 18999.15804518 -18854.85010577
entropy T*S EENTRO = 0.03902230
eigenvalues EBANDS = -2217.71165882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51896974 eV
energy without entropy = -383.55799204 energy(sigma->0) = -383.53197717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2729806E-01 (-0.2229419E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1587815 magnetization
Broyden mixing:
rms(total) = 0.89604E-01 rms(broyden)= 0.89339E-01
rms(prec ) = 0.10308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.0930 1.8429 1.0618 1.0618 0.7401 0.7401 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20087.41423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30100013
PAW double counting = 18981.12163448 -18836.75598637
entropy T*S EENTRO = 0.04550355
eigenvalues EBANDS = -2203.43956450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49167168 eV
energy without entropy = -383.53717523 energy(sigma->0) = -383.50683953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1556694E-01 (-0.1727818E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1537714 magnetization
Broyden mixing:
rms(total) = 0.67663E-01 rms(broyden)= 0.67380E-01
rms(prec ) = 0.80455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
2.1354 2.1354 1.0980 1.0980 0.7475 0.7475 0.4463 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20097.18651151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48311636
PAW double counting = 18973.21092776 -18828.82274817
entropy T*S EENTRO = 0.04550533
eigenvalues EBANDS = -2193.85636647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47610474 eV
energy without entropy = -383.52161007 energy(sigma->0) = -383.49127318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1226251E-01 (-0.2257700E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1521760 magnetization
Broyden mixing:
rms(total) = 0.32768E-01 rms(broyden)= 0.32560E-01
rms(prec ) = 0.43601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.6217 2.6217 1.1021 1.1021 0.9003 0.9003 0.8681 0.3991 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20109.41990287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68724955
PAW double counting = 18966.93762659 -18822.52215440
entropy T*S EENTRO = 0.04356951
eigenvalues EBANDS = -2181.84020257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46384223 eV
energy without entropy = -383.50741174 energy(sigma->0) = -383.47836540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2485781E-02 (-0.1252426E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1500182 magnetization
Broyden mixing:
rms(total) = 0.18696E-01 rms(broyden)= 0.18659E-01
rms(prec ) = 0.26260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.9930 2.5876 1.1456 1.1456 1.0939 0.9348 0.9348 0.6112 0.4122 0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20128.00428373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95777974
PAW double counting = 18943.17073776 -18798.71848698
entropy T*S EENTRO = 0.04471068
eigenvalues EBANDS = -2163.56178588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46135645 eV
energy without entropy = -383.50606712 energy(sigma->0) = -383.47626000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6465846E-02 (-0.6315652E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1484187 magnetization
Broyden mixing:
rms(total) = 0.19309E-01 rms(broyden)= 0.19295E-01
rms(prec ) = 0.24432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
3.4835 2.5396 1.2240 1.2240 0.9951 0.9951 0.9329 0.7887 0.7887 0.4045
0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20136.35846264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04650409
PAW double counting = 18927.84999852 -18783.39106433
entropy T*S EENTRO = 0.04673461
eigenvalues EBANDS = -2155.31150449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46782229 eV
energy without entropy = -383.51455690 energy(sigma->0) = -383.48340049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8428931E-02 (-0.2841788E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1480662 magnetization
Broyden mixing:
rms(total) = 0.16638E-01 rms(broyden)= 0.16575E-01
rms(prec ) = 0.20227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
3.7554 2.5102 1.2586 1.2586 1.2305 1.0237 1.0237 0.7611 0.7611 0.6390
0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20143.80421217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09713535
PAW double counting = 18909.97158825 -18765.50426380
entropy T*S EENTRO = 0.04924938
eigenvalues EBANDS = -2147.93572020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47625122 eV
energy without entropy = -383.52550060 energy(sigma->0) = -383.49266768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6711883E-02 (-0.2616701E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1474970 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.16099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
3.8016 2.5340 1.4557 1.4557 1.0556 1.0556 0.9883 0.9883 0.8382 0.8382
0.6121 0.4073 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20148.06572798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12573449
PAW double counting = 18907.13935660 -18762.67238028
entropy T*S EENTRO = 0.05086877
eigenvalues EBANDS = -2143.71078668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48296311 eV
energy without entropy = -383.53383188 energy(sigma->0) = -383.49991936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6826189E-02 (-0.2953070E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1478923 magnetization
Broyden mixing:
rms(total) = 0.12566E-01 rms(broyden)= 0.12544E-01
rms(prec ) = 0.14396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
4.0686 2.5304 1.9683 1.1955 1.0266 1.0266 1.0181 1.0181 0.8166 0.8166
0.6368 0.6368 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20150.36801950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12575674
PAW double counting = 18909.52962033 -18765.06298872
entropy T*S EENTRO = 0.04980056
eigenvalues EBANDS = -2141.41393067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48978929 eV
energy without entropy = -383.53958986 energy(sigma->0) = -383.50638948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3650334E-02 (-0.1046854E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1478279 magnetization
Broyden mixing:
rms(total) = 0.10269E-01 rms(broyden)= 0.10260E-01
rms(prec ) = 0.11531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
4.5509 2.5148 2.2809 0.9969 0.9969 1.1301 1.0845 1.0845 0.8758 0.8758
0.8146 0.8146 0.4076 0.4076 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20152.52840492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13807327
PAW double counting = 18909.55625230 -18765.08938365
entropy T*S EENTRO = 0.04987921
eigenvalues EBANDS = -2139.26982780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49343963 eV
energy without entropy = -383.54331884 energy(sigma->0) = -383.51006603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3160527E-02 (-0.8886387E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1477643 magnetization
Broyden mixing:
rms(total) = 0.99142E-02 rms(broyden)= 0.98955E-02
rms(prec ) = 0.11431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
5.2209 2.7999 2.3835 1.3298 1.2143 1.2143 1.0741 1.0741 0.8150 0.8150
0.7972 0.7972 0.4077 0.4077 0.6598 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20154.36362800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14847577
PAW double counting = 18909.15298615 -18764.68571385
entropy T*S EENTRO = 0.05042942
eigenvalues EBANDS = -2137.44912161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49660016 eV
energy without entropy = -383.54702958 energy(sigma->0) = -383.51340996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5793957E-02 (-0.1107834E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1474222 magnetization
Broyden mixing:
rms(total) = 0.61921E-02 rms(broyden)= 0.61585E-02
rms(prec ) = 0.70531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
5.8165 2.7939 2.4020 1.3384 1.3384 1.3909 0.8929 0.8929 0.9833 0.9833
0.9151 0.9151 0.4077 0.4077 0.6055 0.6124 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20156.06671414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14793951
PAW double counting = 18911.64010819 -18767.17253780
entropy T*S EENTRO = 0.04973736
eigenvalues EBANDS = -2135.75089919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50239411 eV
energy without entropy = -383.55213147 energy(sigma->0) = -383.51897323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2833685E-02 (-0.1922954E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1475004 magnetization
Broyden mixing:
rms(total) = 0.36839E-02 rms(broyden)= 0.36820E-02
rms(prec ) = 0.43209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
6.4958 3.1098 2.4235 1.2125 1.2125 1.3670 1.2032 1.2032 1.0349 1.0349
0.8084 0.8084 0.8088 0.6727 0.6727 0.6231 0.4077 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20156.79443210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14669501
PAW double counting = 18912.33884996 -18767.87033189
entropy T*S EENTRO = 0.04988365
eigenvalues EBANDS = -2135.02586439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50522780 eV
energy without entropy = -383.55511145 energy(sigma->0) = -383.52185568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3220589E-02 (-0.1592070E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1474468 magnetization
Broyden mixing:
rms(total) = 0.27542E-02 rms(broyden)= 0.27491E-02
rms(prec ) = 0.31297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
6.7685 3.1557 2.3202 2.3202 1.4059 1.4059 0.8457 0.8457 1.2456 1.0751
1.0751 0.9017 0.9017 0.4077 0.4077 0.7629 0.6135 0.6223 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20157.50128002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14438005
PAW double counting = 18914.41429955 -18769.94534952
entropy T*S EENTRO = 0.04988241
eigenvalues EBANDS = -2134.32035281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50844839 eV
energy without entropy = -383.55833080 energy(sigma->0) = -383.52507586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2363420E-02 (-0.3090732E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1476731 magnetization
Broyden mixing:
rms(total) = 0.44173E-02 rms(broyden)= 0.44035E-02
rms(prec ) = 0.49083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.3967 3.4501 2.3250 2.3250 1.2945 1.2945 1.4023 0.8454 0.8454 0.9383
0.9383 1.0501 1.0501 0.6970 0.6970 0.4077 0.4077 0.6856 0.6856 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20157.71829256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14001048
PAW double counting = 18915.05748250 -18770.58738476
entropy T*S EENTRO = 0.05024566
eigenvalues EBANDS = -2134.10284509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51081181 eV
energy without entropy = -383.56105747 energy(sigma->0) = -383.52756036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7785225E-03 (-0.5036297E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1475280 magnetization
Broyden mixing:
rms(total) = 0.24028E-02 rms(broyden)= 0.23990E-02
rms(prec ) = 0.26368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
7.6795 3.6987 2.4183 2.4183 1.3334 1.3334 1.4620 0.8178 0.8178 1.0380
1.0380 1.0504 1.0504 0.8354 0.8354 0.4077 0.4077 0.6476 0.6476 0.7089
0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20157.89660812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13888077
PAW double counting = 18914.93813491 -18770.46818903
entropy T*S EENTRO = 0.05019158
eigenvalues EBANDS = -2133.92397239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51159033 eV
energy without entropy = -383.56178191 energy(sigma->0) = -383.52832086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7417918E-03 (-0.7189992E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1473827 magnetization
Broyden mixing:
rms(total) = 0.76687E-03 rms(broyden)= 0.75501E-03
rms(prec ) = 0.90759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
7.6828 4.3610 2.4585 2.4585 1.6099 1.3824 1.3824 1.1432 1.1432 1.0516
1.0516 0.8220 0.8220 0.8663 0.8663 0.4077 0.4077 0.7233 0.7233 0.6188
0.6474 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20157.96110165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13763680
PAW double counting = 18915.08097052 -18770.61127739
entropy T*S EENTRO = 0.05001420
eigenvalues EBANDS = -2133.85854656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51233212 eV
energy without entropy = -383.56234633 energy(sigma->0) = -383.52900352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4968675E-03 (-0.2280125E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1473558 magnetization
Broyden mixing:
rms(total) = 0.72308E-03 rms(broyden)= 0.72163E-03
rms(prec ) = 0.82204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
8.0510 4.5208 2.4855 2.4855 1.5842 1.5842 1.3160 1.3160 1.1223 1.1223
0.8157 0.8157 0.8805 0.8805 0.9721 0.9721 0.4077 0.4077 0.6480 0.6480
0.6199 0.7014 0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20157.98911206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13687420
PAW double counting = 18915.48061332 -18771.01120306
entropy T*S EENTRO = 0.04999513
eigenvalues EBANDS = -2133.82996848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51282899 eV
energy without entropy = -383.56282412 energy(sigma->0) = -383.52949403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1989692E-03 (-0.5470769E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473498 magnetization
Broyden mixing:
rms(total) = 0.62417E-03 rms(broyden)= 0.62336E-03
rms(prec ) = 0.70384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
8.1868 4.9711 2.5668 2.5668 1.9353 1.9353 1.3616 1.3616 0.8225 0.8225
1.0398 1.0398 1.0242 1.0242 0.9051 0.9051 0.9128 0.4077 0.4077 0.7547
0.7547 0.6205 0.6508 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.03116446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13670056
PAW double counting = 18915.04182124 -18770.57243946
entropy T*S EENTRO = 0.05000179
eigenvalues EBANDS = -2133.78791960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51302796 eV
energy without entropy = -383.56302974 energy(sigma->0) = -383.52969522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2095366E-03 (-0.1312748E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1473971 magnetization
Broyden mixing:
rms(total) = 0.39154E-03 rms(broyden)= 0.38950E-03
rms(prec ) = 0.43785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
8.3238 5.4216 2.6390 2.4313 2.1406 2.1406 1.3485 1.3485 1.1583 1.1583
0.8219 0.8219 1.0871 1.0871 0.9018 0.9018 0.9289 0.9289 0.4077 0.4077
0.7340 0.7340 0.6193 0.6492 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.05673005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13641025
PAW double counting = 18914.57113923 -18770.10174434
entropy T*S EENTRO = 0.05005321
eigenvalues EBANDS = -2133.76233776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51323750 eV
energy without entropy = -383.56329070 energy(sigma->0) = -383.52992190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6643639E-04 (-0.3303366E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473811 magnetization
Broyden mixing:
rms(total) = 0.21698E-03 rms(broyden)= 0.21687E-03
rms(prec ) = 0.24742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
8.4167 5.6853 2.8673 2.5736 2.2582 2.2582 1.3668 1.3668 1.2970 1.2970
0.8225 0.8225 1.0576 1.0576 0.9102 0.9102 0.9425 0.9425 0.4077 0.4077
0.8498 0.6500 0.6500 0.6197 0.7222 0.7222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.06707875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13652050
PAW double counting = 18914.79832132 -18770.32897748
entropy T*S EENTRO = 0.05003957
eigenvalues EBANDS = -2133.75210105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51330393 eV
energy without entropy = -383.56334350 energy(sigma->0) = -383.52998379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4624524E-04 (-0.2138968E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473740 magnetization
Broyden mixing:
rms(total) = 0.15257E-03 rms(broyden)= 0.15232E-03
rms(prec ) = 0.17310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
8.6479 5.9441 3.1972 2.5388 2.2596 2.2596 1.3658 1.3658 1.3469 1.3469
1.1082 1.1082 0.8225 0.8225 0.9080 0.9080 0.4077 0.4077 0.9840 0.9840
0.9317 0.9317 0.6497 0.6497 0.6196 0.7347 0.7347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.07384360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13647978
PAW double counting = 18914.79393045 -18770.32456406
entropy T*S EENTRO = 0.05003076
eigenvalues EBANDS = -2133.74535548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51335018 eV
energy without entropy = -383.56338093 energy(sigma->0) = -383.53002710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2472925E-04 (-0.9103943E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473779 magnetization
Broyden mixing:
rms(total) = 0.96318E-04 rms(broyden)= 0.95868E-04
rms(prec ) = 0.10917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
8.7425 6.1254 3.4771 2.5560 1.9071 1.9071 1.8064 1.8064 1.3803 1.3803
0.8226 0.8226 1.1118 1.1118 0.9019 0.9019 0.4077 0.4077 1.0428 1.0428
0.9066 0.9066 0.9567 0.6498 0.6498 0.6195 0.7316 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.08216818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13643532
PAW double counting = 18914.69736360 -18770.22798598
entropy T*S EENTRO = 0.05002786
eigenvalues EBANDS = -2133.73701949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51337491 eV
energy without entropy = -383.56340276 energy(sigma->0) = -383.53005086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1372167E-04 (-0.6574616E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473916 magnetization
Broyden mixing:
rms(total) = 0.67436E-04 rms(broyden)= 0.67308E-04
rms(prec ) = 0.77521E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
8.7399 6.3561 3.8115 2.5159 2.4098 2.4098 2.2098 1.3851 1.3851 1.1456
1.1456 1.1986 1.1986 0.8226 0.8226 1.0046 1.0046 0.9041 0.9041 0.9502
0.9502 0.4077 0.4077 0.8423 0.6499 0.6499 0.7342 0.7342 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.08585722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13639514
PAW double counting = 18914.61360942 -18770.14421163
entropy T*S EENTRO = 0.05003109
eigenvalues EBANDS = -2133.73332738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51338863 eV
energy without entropy = -383.56341972 energy(sigma->0) = -383.53006566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1208027E-04 (-0.4467813E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473905 magnetization
Broyden mixing:
rms(total) = 0.54913E-04 rms(broyden)= 0.54822E-04
rms(prec ) = 0.61976E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
8.8209 6.9415 4.3887 2.5742 2.5742 2.0982 2.0982 1.4251 1.4251 1.3647
1.3647 1.2026 1.2026 0.8226 0.8226 1.1243 0.9011 0.9011 0.9568 0.9568
0.4077 0.4077 0.9223 0.9223 0.8591 0.6499 0.6499 0.7335 0.7335 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.08954165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13649522
PAW double counting = 18914.66285832 -18770.19346911
entropy T*S EENTRO = 0.05003559
eigenvalues EBANDS = -2133.72975104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340071 eV
energy without entropy = -383.56343630 energy(sigma->0) = -383.53007924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4751322E-05 (-0.2762022E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40826636
-Hartree energ DENC = -20158.09233553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13655481
PAW double counting = 18914.72771171 -18770.25833983
entropy T*S EENTRO = 0.05003264
eigenvalues EBANDS = -2133.72700121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340546 eV
energy without entropy = -383.56343810 energy(sigma->0) = -383.53008301
--------------------------------------------------------------------------------------------------------
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 -57.5914 2 -57.4335 3 -57.9703 4 -57.6503 5 -57.5626
6 -58.0252 7 -93.0761 8 -93.5277 9 -93.0616 10 -92.7962
11 -92.7838 12 -93.1715 13 -93.5774 14 -93.1385 15 -92.8343
16 -92.8009 17 -79.3776 18 -79.7215 19 -80.4348 20 -80.2501
21 -79.4957 22 -79.8105 23 -80.5029 24 -80.2960 25 -71.9852
26 -72.2388 27 -72.2555 28 -71.9491 29 -72.1631 30 -72.3429
31 -41.7048 32 -41.6117 33 -43.4177 34 -41.2283 35 -41.1852
36 -41.2869 37 -41.7665 38 -41.8025 39 -41.7395 40 -44.7555
41 -44.6905 42 -39.7606 43 -39.7326 44 -39.6970 45 -39.7700
46 -39.7315 47 -39.8118 48 -42.9310 49 -42.9464 50 -42.9195
51 -42.9692 52 -41.7676 53 -41.6775 54 -43.5360 55 -41.3682
56 -41.3055 57 -41.4440 58 -41.8204 59 -41.8506 60 -41.7994
61 -44.8274 62 -44.7372 63 -39.9217 64 -39.8502 65 -39.8546
66 -39.8395 67 -39.7513 68 -39.8086 69 -42.9195 70 -42.9269
71 -43.0482 72 -43.0614
E-fermi : -5.1940 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0643 2.00000
2 -25.0099 2.00000
3 -24.5137 2.00000
4 -24.4536 2.00000
5 -24.1540 2.00000
6 -24.0712 2.00000
7 -23.6446 2.00000
8 -23.5386 2.00000
9 -20.5278 2.00000
10 -20.5116 2.00000
11 -20.3433 2.00000
12 -20.3252 2.00000
13 -19.5598 2.00000
14 -19.5416 2.00000
15 -17.2967 2.00000
16 -17.2321 2.00000
17 -16.7991 2.00000
18 -16.7049 2.00000
19 -16.3904 2.00000
20 -16.2817 2.00000
21 -13.7130 2.00000
22 -13.5971 2.00000
23 -13.3717 2.00000
24 -13.2344 2.00000
25 -12.8120 2.00000
26 -12.7735 2.00000
27 -12.5627 2.00000
28 -12.5144 2.00000
29 -12.2669 2.00000
30 -12.1390 2.00000
31 -11.7052 2.00000
32 -11.6276 2.00000
33 -11.4527 2.00000
34 -11.3657 2.00000
35 -11.3225 2.00000
36 -11.3170 2.00000
37 -10.5653 2.00000
38 -10.5207 2.00000
39 -10.2449 2.00000
40 -10.1784 2.00000
41 -10.0089 2.00000
42 -9.9274 2.00000
43 -9.8533 2.00000
44 -9.7870 2.00000
45 -9.6623 2.00000
46 -9.6318 2.00000
47 -9.5581 2.00000
48 -9.4855 2.00000
49 -9.4581 2.00000
50 -9.3896 2.00000
51 -9.2724 2.00000
52 -9.1714 2.00000
53 -9.1613 2.00000
54 -9.1002 2.00000
55 -9.0871 2.00000
56 -8.9525 2.00000
57 -8.8005 2.00000
58 -8.7257 2.00000
59 -8.6499 2.00000
60 -8.6374 2.00000
61 -8.4753 2.00000
62 -8.4498 2.00000
63 -8.2265 2.00000
64 -8.1983 2.00000
65 -8.1068 2.00000
66 -8.0771 2.00000
67 -7.9326 2.00000
68 -7.9293 2.00000
69 -7.8634 2.00000
70 -7.7945 2.00000
71 -7.5327 2.00000
72 -7.4725 2.00000
73 -7.4281 2.00000
74 -7.3564 2.00000
75 -7.2004 2.00000
76 -7.1037 2.00000
77 -7.0789 2.00000
78 -7.0500 2.00000
79 -6.8759 2.00000
80 -6.8617 2.00000
81 -6.7672 2.00000
82 -6.7361 2.00000
83 -6.7065 2.00000
84 -6.5729 2.00000
85 -6.1008 2.00000
86 -6.0427 2.00000
87 -5.9609 2.00000
88 -5.9009 2.00001
89 -5.4039 2.05912
90 -5.4019 2.05752
91 -5.3514 1.97351
92 -5.3312 1.90984
93 -0.8349 -0.00000
94 -0.7686 -0.00000
95 -0.3741 -0.00000
96 -0.3487 -0.00000
97 -0.2091 -0.00000
98 -0.1098 -0.00000
99 -0.0664 -0.00000
100 -0.0435 -0.00000
101 0.1384 0.00000
102 0.2364 0.00000
103 0.2830 0.00000
104 0.3333 0.00000
105 0.3705 0.00000
106 0.4081 0.00000
107 0.5088 0.00000
108 0.5208 0.00000
109 0.5397 0.00000
110 0.5970 0.00000
111 0.6336 0.00000
112 0.6603 0.00000
113 0.6728 0.00000
114 0.6976 0.00000
115 0.7524 0.00000
116 0.7599 0.00000
117 0.7975 0.00000
118 0.8163 0.00000
119 0.8279 0.00000
120 0.8450 0.00000
121 0.9062 0.00000
122 0.9147 0.00000
123 0.9253 0.00000
124 1.0296 0.00000
125 1.0492 0.00000
126 1.0812 0.00000
127 1.0975 0.00000
128 1.1135 0.00000
129 1.1421 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.102 0.203 -0.038 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.31320 3577.67360 5158.40859 589.53464 -453.28722 1367.35042
Hartree 7062.92227 5705.98342 7389.18541 491.13887 -380.24943 1324.20278
E(xc) -723.79958 -724.02154 -723.83864 0.28005 -0.29725 -0.11484
Local -14120.01088-11272.78512-14514.53511 -1072.63309 811.92518 -2693.39663
n-local -65.31319 -63.00395 -64.64430 0.01980 -0.28085 -1.18394
augment 10.95952 10.21525 10.06944 -0.36772 1.46720 -0.06347
Kinetic 2745.84727 2742.05252 2721.25474 -7.79764 20.66831 3.22498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3186511 -11.1230831 -11.3371331 0.1749086 -0.0540540 0.0193029
in kB -2.0149429 -1.9801279 -2.0182331 0.0311372 -0.0096227 0.0034363
external PRESSURE = -2.0044346 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.308E+02 -.107E+03 -.924E+02 0.294E+02 0.103E+03 -.117E+01 0.138E+01 0.329E+01 0.330E-04 -.215E-05 0.575E-04
0.522E+02 0.182E+03 0.274E+02 -.519E+02 -.179E+03 -.271E+02 -.305E+00 -.301E+01 -.269E+00 0.882E-04 -.181E-04 0.148E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.245E+00 -.102E-04 0.826E-05 0.143E-06
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.266E+01 -.184E+00 0.258E+01 -.826E-05 0.571E-04 0.292E-04
0.885E+02 -.527E+02 -.857E+02 -.857E+02 0.521E+02 0.844E+02 -.285E+01 0.546E+00 0.126E+01 -.183E-03 0.107E-03 -.236E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.221E+01 0.167E+01 0.125E+01 -.538E-04 -.202E-04 0.509E-04
0.785E+02 0.548E+02 -.140E+01 -.807E+02 -.567E+02 -.167E+00 0.215E+01 0.180E+01 0.157E+01 0.884E-04 -.622E-05 0.276E-04
0.112E+03 0.230E+02 -.221E+02 -.112E+03 -.259E+02 0.237E+02 0.149E+00 0.287E+01 -.162E+01 0.238E-04 -.120E-04 0.250E-04
-.317E+02 -.159E+03 0.261E+02 0.334E+02 0.161E+03 -.273E+02 -.164E+01 -.243E+01 0.117E+01 0.241E-03 -.223E-04 0.288E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.948E+02 -.740E+02 -.164E+01 0.983E+00 0.872E+00 0.114E-04 0.371E-03 0.569E-04
0.906E+01 0.162E+03 -.742E+02 -.924E+01 -.164E+03 0.755E+02 0.186E+00 0.216E+01 -.139E+01 0.105E-03 0.772E-04 -.160E-03
-.242E+02 -.478E+02 -.467E+02 0.224E+02 0.506E+02 0.470E+02 0.179E+01 -.275E+01 -.372E+00 -.731E-05 0.366E-04 -.223E-04
-.375E+02 -.868E+02 -.565E+02 0.354E+02 0.864E+02 0.591E+02 0.210E+01 0.423E+00 -.261E+01 -.165E-04 -.131E-04 0.188E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.221E+01 0.148E+01 0.244E-03 0.298E-03 -.589E-04
0.600E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.180E+01 0.324E+00 0.159E+01 -.274E-03 0.375E-04 -.119E-03
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.996E+02 0.139E+01 0.195E+00 -.199E+01 -.208E-03 0.112E-04 0.119E-03
-.934E+02 -.656E+02 0.260E+03 0.129E+03 0.631E+02 -.270E+03 -.361E+02 0.249E+01 0.104E+02 0.131E-03 -.241E-04 0.260E-04
0.663E+02 -.558E+02 -.104E+03 -.732E+02 0.529E+02 0.122E+03 0.695E+01 0.285E+01 -.177E+02 0.285E-03 -.271E-04 0.585E-04
0.581E+02 -.111E+03 0.242E+03 -.244E+02 0.102E+03 -.241E+03 -.337E+02 0.875E+01 -.170E+01 0.318E-04 -.257E-04 -.366E-04
0.227E+03 -.228E+03 -.515E+02 -.211E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 -.297E-06 -.175E-04 0.856E-04
-.201E+02 0.263E+02 0.288E+03 0.492E+01 -.551E+02 -.307E+03 0.152E+02 0.288E+02 0.187E+02 -.945E-04 0.114E-03 -.101E-03
-.192E+03 0.456E+02 -.829E+02 0.198E+03 -.438E+02 0.976E+02 -.528E+01 -.179E+01 -.147E+02 0.950E-04 0.290E-03 -.110E-04
-.789E+02 -.116E+03 0.249E+03 0.681E+02 0.833E+02 -.254E+03 0.108E+02 0.327E+02 0.559E+01 -.249E-04 0.718E-05 -.815E-04
-.304E+03 -.170E+03 -.280E+02 0.330E+03 0.156E+03 0.469E+01 -.264E+02 0.140E+02 0.233E+02 -.453E-04 -.509E-04 0.311E-04
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0.900E+02 0.405E+02 -.200E+03 -.888E+02 -.557E+02 0.203E+03 -.114E+01 0.152E+02 -.308E+01 0.967E-04 0.148E-03 -.169E-03
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0.112E+03 0.326E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.735E+01 0.187E+01 -.337E+01 -.740E-05 -.604E-05 0.198E-04
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0.636E+01 -.624E+02 -.269E+02 -.642E+01 0.649E+02 0.288E+02 0.602E-01 -.244E+01 -.189E+01 0.448E-04 -.301E-04 -.122E-04
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0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.222E+00 0.194E+01 0.205E+01 0.125E+01 0.289E-04 0.168E-04 -.196E-04
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0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.214E+02 0.248E+02 0.675E+01 -.224E+01 0.112E+01 -.225E-05 0.205E-04 -.185E-04
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-.194E+02 -.998E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.552E+00 -.102E+00 -.523E+01 -.513E-05 0.165E-04 0.480E-05
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0.162E+02 -.330E+01 -.799E+02 -.163E+02 0.231E+01 0.852E+02 0.238E-01 0.999E+00 -.528E+01 -.353E-04 0.319E-04 0.101E-04
0.465E+02 0.254E+02 0.761E+01 -.498E+02 -.290E+02 -.994E+01 0.326E+01 0.364E+01 0.233E+01 -.747E-04 0.247E-04 -.303E-04
0.424E+02 -.632E+02 -.930E+01 -.446E+02 0.680E+02 0.853E+01 0.214E+01 -.482E+01 0.775E+00 -.436E-04 0.106E-04 -.619E-05
0.115E+02 -.816E+02 0.139E+02 -.116E+02 0.865E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.989E-05 -.294E-04 0.151E-04
0.471E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.232E+00 -.558E+00 -.533E+01 -.122E-04 -.862E-05 0.964E-05
0.626E+02 -.139E+02 -.374E+00 -.674E+02 0.116E+02 -.731E+00 0.474E+01 0.232E+01 0.111E+01 -.722E-05 -.554E-05 0.106E-04
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-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.726E+00 0.157E+00 0.298E+01 0.417E-04 0.350E-04 -.236E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.244E+01 0.842E+00 -.171E+01 0.630E-04 0.172E-04 -.349E-05
0.383E+02 0.423E+02 -.585E+00 -.410E+02 -.436E+02 0.156E+01 0.262E+01 0.134E+01 -.983E+00 -.733E-04 -.400E-05 -.332E-05
0.821E+01 0.481E+00 0.514E+02 -.875E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.461E-04 0.364E-04 -.235E-04
0.395E+02 -.361E+01 -.262E+02 -.418E+02 0.563E+01 0.264E+02 0.231E+01 -.201E+01 -.194E+00 -.689E-04 0.380E-04 -.203E-05
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 -.422E-04 -.268E-04 0.288E-05
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.563E+02 -.133E+01 -.687E+01 -.167E+01 0.138E-04 0.694E-04 0.163E-04
-.749E+02 0.570E+02 -.445E+02 0.805E+02 -.612E+02 0.459E+02 -.567E+01 0.415E+01 -.147E+01 0.509E-04 -.154E-04 0.101E-04
-.695E+02 0.113E+02 0.645E+02 0.747E+02 -.979E+01 -.693E+02 -.515E+01 -.153E+01 0.478E+01 0.870E-04 0.237E-04 -.588E-04
-.344E+02 0.827E+02 -.332E+02 0.364E+02 -.881E+02 0.375E+02 -.195E+01 0.538E+01 -.431E+01 0.338E-04 -.770E-04 0.603E-04
-----------------------------------------------------------------------------------------------
0.391E+02 -.584E+02 -.318E+02 0.114E-12 0.469E-12 0.711E-14 -.391E+02 0.584E+02 0.318E+02 0.185E-03 0.183E-02 -.370E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07542 10.58338 4.58509 -0.007768 0.006795 0.003025
7.63439 7.98012 3.85218 -0.002625 0.008266 -0.000193
3.72844 9.15933 3.10382 -0.003019 0.004918 0.000403
19.73048 12.73270 7.60550 0.000302 -0.004155 -0.006701
16.83270 11.57877 7.62189 -0.004137 -0.002688 0.012595
18.23220 15.47444 7.60320 0.003382 0.010676 0.001053
7.69366 9.84408 3.95733 -0.016285 -0.004258 0.002495
4.67424 10.75389 3.37054 0.001822 -0.005801 -0.011371
10.43695 10.82763 5.09832 0.002392 0.015644 -0.006575
13.11279 9.53900 5.11037 0.003241 -0.006568 0.001815
10.86776 8.48576 6.96484 0.007017 -0.005997 -0.002699
18.54571 11.45588 6.88647 -0.003238 0.012301 0.000033
19.65944 14.46542 6.93247 0.015221 0.005545 -0.001362
19.45508 8.40355 6.83217 0.002540 0.005805 0.004648
17.50829 6.37573 5.77629 -0.008949 -0.002711 0.007260
17.35539 7.29380 8.70180 0.001150 -0.002120 -0.017505
8.07237 10.50836 2.49124 -0.010540 -0.006731 -0.005710
8.89197 10.24943 5.02262 0.015644 -0.007009 -0.004351
5.40935 11.26974 1.95598 0.000729 -0.003650 -0.004746
3.61388 11.97725 3.77297 -0.001246 -0.007466 0.011895
18.47773 11.62146 5.24178 0.003881 -0.006465 0.002074
19.13627 9.96070 7.25053 0.013378 -0.004428 0.007102
19.52983 14.25078 5.27571 0.019737 -0.005238 -0.004888
21.08885 15.29256 7.16763 -0.023453 0.004351 -0.001931
11.47934 9.56949 5.72285 0.008516 0.005464 -0.001274
9.99437 9.24244 8.24594 0.001363 -0.002442 0.002703
13.77195 11.13369 5.20316 0.005454 -0.009225 -0.011897
18.09499 7.35962 7.10389 -0.004040 0.001933 0.010301
18.41119 7.66879 10.00572 -0.003008 0.003841 0.006068
18.55983 5.12179 5.21737 -0.002420 -0.005463 0.004728
5.72686 10.01153 5.46270 0.002296 0.000252 -0.009361
6.30983 11.60016 4.94813 0.005855 0.000107 -0.006377
7.30489 10.90808 2.03012 0.005316 0.001346 -0.003948
7.47972 7.52145 4.84050 0.000667 -0.005522 -0.007362
8.58617 7.60068 3.45021 -0.000480 -0.009174 0.004617
6.83111 7.63820 3.18149 0.002461 0.001927 0.006733
2.93277 9.28255 2.35310 -0.001021 0.004706 -0.000824
3.26246 8.80403 4.03638 -0.002769 0.001821 0.003207
4.40067 8.36336 2.74943 0.000162 -0.002096 0.000455
4.85502 11.73198 1.30737 0.000519 -0.002076 0.006981
2.76257 11.72970 4.16459 0.004893 -0.001690 0.000750
10.92891 11.22740 3.74930 -0.004265 -0.002376 0.016145
10.40302 12.00535 6.01469 0.000746 -0.011591 -0.008825
13.83309 8.49041 5.89961 -0.006424 0.003077 -0.008011
13.17579 9.19249 3.65809 -0.000889 -0.000046 0.008266
9.92320 7.50237 6.36097 0.003483 0.003346 0.000375
12.05178 7.80107 7.55461 0.000543 -0.001548 -0.002744
9.04568 9.57163 8.08194 -0.002187 0.001016 0.001426
10.47509 9.84972 8.90643 -0.011822 -0.002243 -0.007388
14.45770 11.43196 4.51223 -0.008396 -0.002290 0.018612
13.94645 11.57615 6.10260 0.010774 0.006240 -0.001222
19.60629 12.76350 8.70163 0.004189 0.000873 0.002087
20.75230 12.35619 7.41859 -0.001834 0.011469 0.000995
18.84671 12.46871 4.91474 0.001552 0.005925 -0.005015
16.83813 11.37927 8.70409 -0.009218 0.004203 0.000663
16.17028 10.83986 7.14524 -0.001110 0.001465 0.004498
16.40008 12.57825 7.45964 -0.004063 -0.005208 0.001583
18.20983 16.48322 7.16263 -0.001581 -0.001381 -0.001010
18.29415 15.58494 8.69716 -0.001438 0.001581 0.004773
17.27035 14.99109 7.37519 -0.002975 0.002117 0.001271
19.77139 14.99828 4.70641 0.004684 0.003736 -0.004548
21.09872 15.99357 7.83687 0.000080 0.000230 -0.002309
19.80146 8.30222 5.38120 0.000206 0.000445 -0.001136
20.63039 7.99583 7.65393 0.005826 -0.001627 0.006561
16.25521 5.73499 6.26965 0.003908 0.007240 -0.003789
17.26362 7.23270 4.58263 -0.000921 0.000962 -0.001793
16.23972 8.28160 8.79418 -0.007642 -0.001985 0.002747
16.83871 5.90577 8.87708 0.001901 -0.010737 0.000058
18.60877 8.64062 10.23018 -0.001692 -0.000658 -0.003217
19.22160 7.08661 10.20207 0.005613 -0.000745 0.004359
19.29842 5.34277 4.55367 -0.001749 0.002838 -0.007813
18.84652 4.36622 5.83614 -0.008238 0.002948 -0.007468
-----------------------------------------------------------------------------------
total drift: -0.002638 -0.010401 -0.010518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5134054594 eV
energy without entropy= -383.5634380975 energy(sigma->0) = -383.53008301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 721.134
User time (sec): 647.376
System time (sec): 73.758
Elapsed time (sec): 723.388
Maximum memory used (kb): 1305000.
Average memory used (kb): N/A
Minor page faults: 401383
Major page faults: 0
Voluntary context switches: 12659