./iterations/neb0_image08_iter19_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:12:04
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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.641 0.641 0.477- 53 1.09 52 1.10 12 1.84 13 1.85
5 0.548 0.585 0.488- 56 1.09 57 1.10 55 1.10 12 1.86
6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.367- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.72 25 1.74
12 0.603 0.577 0.430- 22 1.64 21 1.65 4 1.84 5 1.86
13 0.637 0.727 0.432- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 7 1.65 9 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.321- 54 0.98 12 1.65
22 0.620 0.501 0.453- 14 1.64 12 1.64
23 0.632 0.716 0.321- 61 0.97 13 1.67
24 0.684 0.768 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.413- 11 1.74 10 1.75 9 1.75
26 0.352 0.459 0.581- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.03 10 1.73
28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77
29 0.595 0.387 0.636- 70 1.01 69 1.01 16 1.71
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.11
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.376 0.260- 2 1.10
36 0.246 0.378 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.48
43 0.366 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.50
45 0.458 0.454 0.271- 10 1.49
46 0.350 0.372 0.454- 11 1.48
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.330- 27 1.03
51 0.472 0.577 0.424- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.674 0.622 0.464- 4 1.09
54 0.609 0.626 0.298- 21 0.98
55 0.545 0.574 0.559- 5 1.10
56 0.533 0.542 0.457- 5 1.09
57 0.530 0.631 0.469- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.48
67 0.523 0.418 0.557- 16 1.50
68 0.543 0.299 0.562- 16 1.49
69 0.601 0.435 0.652- 29 1.01
70 0.622 0.358 0.650- 29 1.01
71 0.625 0.271 0.273- 30 1.02
72 0.609 0.222 0.359- 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)
0.221253370 0.525750320 0.335976110
0.273207270 0.395561520 0.287170400
0.142994230 0.454525380 0.237246600
0.640540670 0.640980890 0.476653090
0.547990100 0.585240430 0.487777230
0.589058630 0.777118890 0.476514340
0.275187000 0.488797160 0.294267990
0.174604250 0.534197920 0.254988990
0.366488730 0.538258630 0.369868430
0.453569270 0.471966130 0.366999610
0.380713440 0.420449680 0.495235310
0.602666650 0.577440120 0.430318630
0.636751400 0.726938690 0.431617360
0.629892550 0.423301300 0.425216230
0.564903420 0.322238090 0.354851870
0.559873180 0.367986670 0.550221810
0.287707690 0.521708240 0.196294280
0.315013450 0.509228410 0.365083720
0.199077370 0.560278390 0.160735520
0.139190370 0.595225010 0.282008600
0.596295300 0.584991390 0.321213430
0.619535210 0.501110650 0.452804310
0.632407750 0.715826880 0.321303750
0.684267370 0.768266770 0.447378880
0.400010680 0.474291620 0.412580650
0.351748230 0.458577490 0.580506410
0.468526430 0.555365820 0.362868200
0.584377620 0.371310520 0.443004750
0.595221690 0.386847150 0.636362810
0.599769880 0.259262730 0.317073090
0.209626620 0.497132030 0.394448070
0.229116240 0.576608530 0.360121960
0.262251160 0.541966390 0.165564680
0.268036850 0.372544320 0.352974150
0.304917460 0.376479850 0.260425060
0.246424390 0.378499660 0.242469570
0.116485130 0.460754810 0.187190590
0.127451300 0.436812700 0.299454420
0.165383550 0.414701770 0.213647730
0.180506530 0.583188090 0.117505310
0.110806800 0.582918300 0.308053430
0.382873780 0.557883890 0.280385420
0.365561130 0.596708440 0.431283820
0.479749670 0.422945210 0.422235190
0.457718500 0.453670710 0.270764220
0.349562000 0.371704160 0.454487030
0.420483580 0.386694200 0.533693680
0.320132230 0.475197470 0.569027990
0.367854280 0.489172610 0.624258480
0.497786660 0.566704730 0.329888550
0.472059550 0.576776200 0.423830220
0.634854380 0.641459930 0.549242700
0.674124510 0.621864320 0.464321290
0.609111530 0.626398230 0.297684350
0.545200620 0.574244960 0.559367520
0.532605710 0.541706750 0.456549490
0.529962580 0.630855510 0.469332420
0.588270380 0.827588870 0.447111390
0.591069260 0.782717170 0.549458590
0.556952640 0.753098920 0.461374830
0.640299920 0.753295450 0.283356570
0.684575520 0.803231950 0.492116970
0.641292590 0.418635730 0.328494750
0.669014540 0.403373730 0.480060070
0.523202860 0.290286970 0.387714120
0.556734640 0.364990940 0.275617600
0.522738550 0.417575600 0.557175750
0.542543090 0.298606200 0.561582620
0.601494820 0.435201570 0.651714470
0.621986570 0.357874400 0.649962680
0.624573590 0.270653190 0.273031190
0.609438930 0.221535610 0.358686800
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)
0.22125337 0.52575032 0.33597611
0.27320727 0.39556152 0.28717040
0.14299423 0.45452538 0.23724660
0.64054067 0.64098089 0.47665309
0.54799010 0.58524043 0.48777723
0.58905863 0.77711889 0.47651434
0.27518700 0.48879716 0.29426799
0.17460425 0.53419792 0.25498899
0.36648873 0.53825863 0.36986843
0.45356927 0.47196613 0.36699961
0.38071344 0.42044968 0.49523531
0.60266665 0.57744012 0.43031863
0.63675140 0.72693869 0.43161736
0.62989255 0.42330130 0.42521623
0.56490342 0.32223809 0.35485187
0.55987318 0.36798667 0.55022181
0.28770769 0.52170824 0.19629428
0.31501345 0.50922841 0.36508372
0.19907737 0.56027839 0.16073552
0.13919037 0.59522501 0.28200860
0.59629530 0.58499139 0.32121343
0.61953521 0.50111065 0.45280431
0.63240775 0.71582688 0.32130375
0.68426737 0.76826677 0.44737888
0.40001068 0.47429162 0.41258065
0.35174823 0.45857749 0.58050641
0.46852643 0.55536582 0.36286820
0.58437762 0.37131052 0.44300475
0.59522169 0.38684715 0.63636281
0.59976988 0.25926273 0.31707309
0.20962662 0.49713203 0.39444807
0.22911624 0.57660853 0.36012196
0.26225116 0.54196639 0.16556468
0.26803685 0.37254432 0.35297415
0.30491746 0.37647985 0.26042506
0.24642439 0.37849966 0.24246957
0.11648513 0.46075481 0.18719059
0.12745130 0.43681270 0.29945442
0.16538355 0.41470177 0.21364773
0.18050653 0.58318809 0.11750531
0.11080680 0.58291830 0.30805343
0.38287378 0.55788389 0.28038542
0.36556113 0.59670844 0.43128382
0.47974967 0.42294521 0.42223519
0.45771850 0.45367071 0.27076422
0.34956200 0.37170416 0.45448703
0.42048358 0.38669420 0.53369368
0.32013223 0.47519747 0.56902799
0.36785428 0.48917261 0.62425848
0.49778666 0.56670473 0.32988855
0.47205955 0.57677620 0.42383022
0.63485438 0.64145993 0.54924270
0.67412451 0.62186432 0.46432129
0.60911153 0.62639823 0.29768435
0.54520062 0.57424496 0.55936752
0.53260571 0.54170675 0.45654949
0.52996258 0.63085551 0.46933242
0.58827038 0.82758887 0.44711139
0.59106926 0.78271717 0.54945859
0.55695264 0.75309892 0.46137483
0.64029992 0.75329545 0.28335657
0.68457552 0.80323195 0.49211697
0.64129259 0.41863573 0.32849475
0.66901454 0.40337373 0.48006007
0.52320286 0.29028697 0.38771412
0.55673464 0.36499094 0.27561760
0.52273855 0.41757560 0.55717575
0.54254309 0.29860620 0.56158262
0.60149482 0.43520157 0.65171447
0.62198657 0.35787440 0.64996268
0.62457359 0.27065319 0.27303119
0.60943893 0.22153561 0.35868680
position of ions in cartesian coordinates (Angst):
6.63760110 10.51500640 5.03964165
8.19621810 7.91123040 4.30755600
4.28982690 9.09050760 3.55869900
19.21622010 12.81961780 7.14979635
16.43970300 11.70480860 7.31665845
17.67175890 15.54237780 7.14771510
8.25561000 9.77594320 4.41401985
5.23812750 10.68395840 3.82483485
10.99466190 10.76517260 5.54802645
13.60707810 9.43932260 5.50499415
11.42140320 8.40899360 7.42852965
18.07999950 11.54880240 6.45477945
19.10254200 14.53877380 6.47426040
18.89677650 8.46602600 6.37824345
16.94710260 6.44476180 5.32277805
16.79619540 7.35973340 8.25332715
8.63123070 10.43416480 2.94441420
9.45040350 10.18456820 5.47625580
5.97232110 11.20556780 2.41103280
4.17571110 11.90450020 4.23012900
17.88885900 11.69982780 4.81820145
18.58605630 10.02221300 6.79206465
18.97223250 14.31653760 4.81955625
20.52802110 15.36533540 6.71068320
12.00032040 9.48583240 6.18870975
10.55244690 9.17154980 8.70759615
14.05579290 11.10731640 5.44302300
17.53132860 7.42621040 6.64507125
17.85665070 7.73694300 9.54544215
17.99309640 5.18525460 4.75609635
6.28879860 9.94264060 5.91672105
6.87348720 11.53217060 5.40182940
7.86753480 10.83932780 2.48347020
8.04110550 7.45088640 5.29461225
9.14752380 7.52959700 3.90637590
7.39273170 7.56999320 3.63704355
3.49455390 9.21509620 2.80785885
3.82353900 8.73625400 4.49181630
4.96150650 8.29403540 3.20471595
5.41519590 11.66376180 1.76257965
3.32420400 11.65836600 4.62080145
11.48621340 11.15767780 4.20578130
10.96683390 11.93416880 6.46925730
14.39249010 8.45890420 6.33352785
13.73155500 9.07341420 4.06146330
10.48686000 7.43408320 6.81730545
12.61450740 7.73388400 8.00540520
9.60396690 9.50394940 8.53541985
11.03562840 9.78345220 9.36387720
14.93359980 11.33409460 4.94832825
14.16178650 11.53552400 6.35745330
19.04563140 12.82919860 8.23864050
20.22373530 12.43728640 6.96481935
18.27334590 12.52796460 4.46526525
16.35601860 11.48489920 8.39051280
15.97817130 10.83413500 6.84824235
15.89887740 12.61711020 7.03998630
17.64811140 16.55177740 6.70667085
17.73207780 15.65434340 8.24187885
16.70857920 15.06197840 6.92062245
19.20899760 15.06590900 4.25034855
20.53726560 16.06463900 7.38175455
19.23877770 8.37271460 4.92742125
20.07043620 8.06747460 7.20090105
15.69608580 5.80573940 5.81571180
16.70203920 7.29981880 4.13426400
15.68215650 8.35151200 8.35763625
16.27629270 5.97212400 8.42373930
18.04484460 8.70403140 9.77571705
18.65959710 7.15748800 9.74944020
18.73720770 5.41306380 4.09546785
18.28316790 4.43071220 5.38030200
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 1436 (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) : 0.1452626E+04 (-0.4425937E+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 = 15335.92500405
-Hartree energ DENC = -20848.61231899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60576933
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02326468
eigenvalues EBANDS = -1105.11902064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.62612126 eV
energy without entropy = 1452.64938594 energy(sigma->0) = 1452.63387615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222893E+04 (-0.1147420E+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 = 15335.92500405
-Hartree energ DENC = -20848.61231899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60576933
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05532543
eigenvalues EBANDS = -2328.09085767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.73287434 eV
energy without entropy = 229.67754891 energy(sigma->0) = 229.71443253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903285E+03 (-0.5867998E+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 = 15335.92500405
-Hartree energ DENC = -20848.61231899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60576933
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02443788
eigenvalues EBANDS = -2918.38851509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.59567063 eV
energy without entropy = -360.62010851 energy(sigma->0) = -360.60381659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7219972E+02 (-0.7191951E+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 = 15335.92500405
-Hartree energ DENC = -20848.61231899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60576933
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03651190
eigenvalues EBANDS = -2990.60031330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.79539483 eV
energy without entropy = -432.83190672 energy(sigma->0) = -432.80756546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1644359E+01 (-0.1641593E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2775626 magnetization
Broyden mixing:
rms(total) = 0.42717E+01 rms(broyden)= 0.42692E+01
rms(prec ) = 0.44312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -20848.61231899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60576933
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03697975
eigenvalues EBANDS = -2992.24513969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43975336 eV
energy without entropy = -434.47673311 energy(sigma->0) = -434.45207994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586656E+02 (-0.1477280E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3851182 magnetization
Broyden mixing:
rms(total) = 0.20858E+01 rms(broyden)= 0.20851E+01
rms(prec ) = 0.21239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21276.72897674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.82617949
PAW double counting = 10157.19063523 -10011.70678715
entropy T*S EENTRO = 0.03018537
eigenvalues EBANDS = -2538.35113773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.57319188 eV
energy without entropy = -388.60337725 energy(sigma->0) = -388.58325367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469182E+01 (-0.1303097E+01)
number of electron 184.0000032 magnetization
augmentation part 6.0955550 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926 1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21420.07606419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.00857482
PAW double counting = 15113.20880366 -14968.45819410
entropy T*S EENTRO = 0.01477955
eigenvalues EBANDS = -2398.96861890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10400951 eV
energy without entropy = -385.11878906 energy(sigma->0) = -385.10893602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461166E+01 (-0.1839201E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1898277 magnetization
Broyden mixing:
rms(total) = 0.42135E+00 rms(broyden)= 0.42131E+00
rms(prec ) = 0.44022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.3038 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21494.55502081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98632727
PAW double counting = 17377.26502052 -17232.72936839
entropy T*S EENTRO = 0.03440890
eigenvalues EBANDS = -2326.81092053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64284339 eV
energy without entropy = -383.67725229 energy(sigma->0) = -383.65431303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5507845E+00 (-0.7491030E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1622734 magnetization
Broyden mixing:
rms(total) = 0.10048E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.12131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
2.3152 1.0120 1.0120 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21580.50402190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19534650
PAW double counting = 19089.57978629 -18945.35502612
entropy T*S EENTRO = 0.03458802
eigenvalues EBANDS = -2244.20944133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09205889 eV
energy without entropy = -383.12664691 energy(sigma->0) = -383.10358823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6002220E-01 (-0.1541169E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1526897 magnetization
Broyden mixing:
rms(total) = 0.76267E-01 rms(broyden)= 0.76201E-01
rms(prec ) = 0.92981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
2.2599 1.3741 1.0394 1.0394 0.6630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21598.73002654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64233333
PAW double counting = 19135.08874080 -18990.83128670
entropy T*S EENTRO = 0.04177411
eigenvalues EBANDS = -2226.41028134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03203669 eV
energy without entropy = -383.07381080 energy(sigma->0) = -383.04596139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2745521E-01 (-0.2840993E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1488608 magnetization
Broyden mixing:
rms(total) = 0.50263E-01 rms(broyden)= 0.50229E-01
rms(prec ) = 0.67503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.1065 2.1065 1.1125 1.1125 0.7905 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21613.35719443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87512414
PAW double counting = 19127.93141241 -18983.61803064
entropy T*S EENTRO = 0.04138103
eigenvalues EBANDS = -2212.04398364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00458148 eV
energy without entropy = -383.04596250 energy(sigma->0) = -383.01837515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2624991E-01 (-0.1351580E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1506889 magnetization
Broyden mixing:
rms(total) = 0.30247E-01 rms(broyden)= 0.30202E-01
rms(prec ) = 0.44880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.4927 2.4927 1.1034 1.1034 0.8951 0.8477 0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21633.13915114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19250672
PAW double counting = 19122.86028978 -18978.48877202
entropy T*S EENTRO = 0.04210449
eigenvalues EBANDS = -2192.61201905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97833157 eV
energy without entropy = -383.02043605 energy(sigma->0) = -382.99236640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1065205E-01 (-0.1477377E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1471330 magnetization
Broyden mixing:
rms(total) = 0.18791E-01 rms(broyden)= 0.18775E-01
rms(prec ) = 0.30041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.7921 2.6605 1.0863 1.0863 1.0189 1.0189 0.8179 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21651.91722563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49697243
PAW double counting = 19118.68687948 -18974.28311462
entropy T*S EENTRO = 0.04198407
eigenvalues EBANDS = -2174.15988490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96767952 eV
energy without entropy = -383.00966359 energy(sigma->0) = -382.98167421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3568931E-02 (-0.1024143E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1444524 magnetization
Broyden mixing:
rms(total) = 0.14896E-01 rms(broyden)= 0.14879E-01
rms(prec ) = 0.22094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
3.2785 2.5717 1.3568 1.3568 1.0067 1.0067 0.8216 0.8216 0.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21665.75029156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65723364
PAW double counting = 19095.35986825 -18950.93975918
entropy T*S EENTRO = 0.04134640
eigenvalues EBANDS = -2160.50635565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97124845 eV
energy without entropy = -383.01259485 energy(sigma->0) = -382.98503058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1099637E-01 (-0.6674995E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1441690 magnetization
Broyden mixing:
rms(total) = 0.16174E-01 rms(broyden)= 0.16140E-01
rms(prec ) = 0.20185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
3.6371 2.4763 1.4099 1.1840 1.1840 1.0414 1.0414 0.6620 0.6620 0.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21676.71005722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74066520
PAW double counting = 19072.07540627 -18927.64735511
entropy T*S EENTRO = 0.04117560
eigenvalues EBANDS = -2149.64878920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98224482 eV
energy without entropy = -383.02342041 energy(sigma->0) = -382.99597002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4023632E-02 (-0.3989729E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1442732 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13465E-01
rms(prec ) = 0.16849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
4.2560 2.3279 2.3279 1.0953 1.0953 1.1512 1.1512 0.9339 0.6849 0.4905
0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21680.64650754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77302092
PAW double counting = 19071.13654190 -18926.70491436
entropy T*S EENTRO = 0.04029128
eigenvalues EBANDS = -2145.75141031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98626845 eV
energy without entropy = -383.02655973 energy(sigma->0) = -382.99969888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9623165E-02 (-0.3451321E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1440762 magnetization
Broyden mixing:
rms(total) = 0.92537E-02 rms(broyden)= 0.92067E-02
rms(prec ) = 0.11286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
5.4063 2.5698 2.3353 1.3042 1.2168 1.2168 1.0619 1.0619 0.8582 0.7312
0.4878 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21686.93789767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81093759
PAW double counting = 19069.39610040 -18924.96509042
entropy T*S EENTRO = 0.04050822
eigenvalues EBANDS = -2139.50715938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99589161 eV
energy without entropy = -383.03639984 energy(sigma->0) = -383.00939435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9049758E-02 (-0.1355566E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1439040 magnetization
Broyden mixing:
rms(total) = 0.44331E-02 rms(broyden)= 0.44102E-02
rms(prec ) = 0.56753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
6.1198 2.7339 2.3622 1.6039 1.2410 1.2410 1.1003 1.1003 0.8822 0.8220
0.7716 0.4873 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21690.64206959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81358414
PAW double counting = 19068.93647257 -18924.50268944
entropy T*S EENTRO = 0.03988832
eigenvalues EBANDS = -2135.81683702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00494137 eV
energy without entropy = -383.04482969 energy(sigma->0) = -383.01823748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6744495E-02 (-0.6394505E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1441705 magnetization
Broyden mixing:
rms(total) = 0.27252E-02 rms(broyden)= 0.27230E-02
rms(prec ) = 0.35284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
6.4925 3.0696 2.4254 1.8440 1.0927 1.0927 1.1446 1.1446 1.0276 1.0276
0.7392 0.7392 0.4874 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21692.02037989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80769700
PAW double counting = 19072.06124886 -18927.62691827
entropy T*S EENTRO = 0.03980337
eigenvalues EBANDS = -2134.43984658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01168587 eV
energy without entropy = -383.05148923 energy(sigma->0) = -383.02495365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5463733E-02 (-0.3358312E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1436947 magnetization
Broyden mixing:
rms(total) = 0.24187E-02 rms(broyden)= 0.24136E-02
rms(prec ) = 0.29155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
7.1571 3.5665 2.3951 2.1238 1.1418 1.1418 1.2058 1.2058 0.9966 0.9966
0.8266 0.8266 0.7158 0.4875 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21692.78526169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80328419
PAW double counting = 19078.73009881 -18934.29724493
entropy T*S EENTRO = 0.03978564
eigenvalues EBANDS = -2133.67452127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01714960 eV
energy without entropy = -383.05693524 energy(sigma->0) = -383.03041148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2571839E-02 (-0.1389838E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1438006 magnetization
Broyden mixing:
rms(total) = 0.13789E-02 rms(broyden)= 0.13781E-02
rms(prec ) = 0.17067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
7.6377 3.9526 2.3928 2.3928 1.3285 1.3285 1.0760 1.0760 1.1497 1.0304
1.0304 0.8402 0.8402 0.7434 0.4875 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.12316340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79705291
PAW double counting = 19080.84824580 -18936.41485084
entropy T*S EENTRO = 0.03968803
eigenvalues EBANDS = -2133.33340358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01972144 eV
energy without entropy = -383.05940947 energy(sigma->0) = -383.03295078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1915567E-02 (-0.1046602E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1438898 magnetization
Broyden mixing:
rms(total) = 0.95572E-03 rms(broyden)= 0.95270E-03
rms(prec ) = 0.11347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
7.8714 4.3105 2.5409 2.5409 1.5971 1.0839 1.0839 1.2076 1.2076 0.9593
0.9593 0.9349 0.9349 0.7744 0.7744 0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.20682090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79184979
PAW double counting = 19080.36229457 -18935.92820853
entropy T*S EENTRO = 0.03959792
eigenvalues EBANDS = -2133.24705951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02163701 eV
energy without entropy = -383.06123492 energy(sigma->0) = -383.03483631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7082430E-03 (-0.2389215E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1438290 magnetization
Broyden mixing:
rms(total) = 0.50041E-03 rms(broyden)= 0.50022E-03
rms(prec ) = 0.64311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
8.1266 4.8768 2.6507 2.6507 1.4339 1.4339 1.2911 1.2911 1.0781 1.0781
1.0196 1.0196 0.9597 0.8593 0.8593 0.7432 0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.27349500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79134556
PAW double counting = 19079.60963291 -18935.17561719
entropy T*S EENTRO = 0.03958847
eigenvalues EBANDS = -2133.18050966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02234525 eV
energy without entropy = -383.06193372 energy(sigma->0) = -383.03554141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5014605E-03 (-0.2723029E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1436938 magnetization
Broyden mixing:
rms(total) = 0.56162E-03 rms(broyden)= 0.56126E-03
rms(prec ) = 0.62733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
8.1154 5.2946 2.7728 2.6273 1.6659 1.5242 1.0621 1.0621 1.2359 1.1206
1.1206 0.9957 0.9957 0.8703 0.8703 0.7575 0.7575 0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.34148075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79220343
PAW double counting = 19079.39993398 -18934.96625637
entropy T*S EENTRO = 0.03958657
eigenvalues EBANDS = -2133.11354322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02284671 eV
energy without entropy = -383.06243328 energy(sigma->0) = -383.03604223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1303713E-03 (-0.2608196E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1437048 magnetization
Broyden mixing:
rms(total) = 0.35460E-03 rms(broyden)= 0.35456E-03
rms(prec ) = 0.41185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8034
8.3613 5.4178 3.0436 2.5133 1.9645 1.5967 1.1691 1.1691 1.3269 1.1220
1.1220 1.0481 1.0481 0.9385 0.9385 0.8421 0.8421 0.7463 0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.34615867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79178618
PAW double counting = 19079.13430087 -18934.70058807
entropy T*S EENTRO = 0.03958200
eigenvalues EBANDS = -2133.10860904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02297708 eV
energy without entropy = -383.06255908 energy(sigma->0) = -383.03617108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1515351E-03 (-0.1149466E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1438538 magnetization
Broyden mixing:
rms(total) = 0.36414E-03 rms(broyden)= 0.36365E-03
rms(prec ) = 0.39412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
8.5524 5.5994 3.2155 2.3834 2.3834 1.4164 1.4164 1.0868 1.0868 1.0322
1.0322 1.1197 1.1197 0.9607 0.9607 0.8856 0.8856 0.7844 0.7547 0.4874
0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.36259045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79145772
PAW double counting = 19078.72820423 -18934.29437511
entropy T*S EENTRO = 0.03957567
eigenvalues EBANDS = -2133.09211032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02312862 eV
energy without entropy = -383.06270429 energy(sigma->0) = -383.03632051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4229228E-04 (-0.1330379E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1438229 magnetization
Broyden mixing:
rms(total) = 0.24727E-03 rms(broyden)= 0.24722E-03
rms(prec ) = 0.27146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
8.6067 5.9212 3.5261 2.5547 2.5547 1.8006 1.0956 1.0956 1.0595 1.0595
1.2571 1.2571 1.1008 1.1008 0.9917 0.9917 0.8494 0.8494 0.7674 0.7674
0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.38103626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79186251
PAW double counting = 19078.74694966 -18934.31325697
entropy T*S EENTRO = 0.03957419
eigenvalues EBANDS = -2133.07397369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02317091 eV
energy without entropy = -383.06274510 energy(sigma->0) = -383.03636230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5095675E-04 (-0.2764003E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1437668 magnetization
Broyden mixing:
rms(total) = 0.99083E-04 rms(broyden)= 0.98734E-04
rms(prec ) = 0.11741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
8.7298 6.1695 3.8782 2.5620 2.5620 1.9291 1.0700 1.0700 1.3667 1.3667
1.0587 1.0587 1.1620 1.1620 0.9812 0.9812 0.8416 0.8416 0.8277 0.8277
0.7555 0.4874 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.39247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79200146
PAW double counting = 19078.85222411 -18934.41856728
entropy T*S EENTRO = 0.03957176
eigenvalues EBANDS = -2133.06269014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02322186 eV
energy without entropy = -383.06279362 energy(sigma->0) = -383.03641245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1988665E-04 (-0.7185052E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1437705 magnetization
Broyden mixing:
rms(total) = 0.81383E-04 rms(broyden)= 0.81308E-04
rms(prec ) = 0.92807E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
8.7416 6.5737 4.2028 2.6221 2.6221 1.8826 1.7007 1.0491 1.0491 1.3093
1.3093 1.0713 1.0713 1.0711 1.0711 1.1036 0.3702 0.4874 0.9268 0.9268
0.8916 0.7577 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.39367508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79180547
PAW double counting = 19078.87401479 -18934.44027408
entropy T*S EENTRO = 0.03956731
eigenvalues EBANDS = -2133.06138981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02324175 eV
energy without entropy = -383.06280906 energy(sigma->0) = -383.03643085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1374310E-04 (-0.3970224E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1437640 magnetization
Broyden mixing:
rms(total) = 0.67309E-04 rms(broyden)= 0.67302E-04
rms(prec ) = 0.74282E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8758
8.8883 6.9228 4.6014 2.9328 2.4035 2.2429 1.0816 1.0816 1.5009 1.3789
1.3789 1.0726 1.0726 1.2964 0.3702 0.4874 1.0079 1.0079 1.0289 1.0289
0.8640 0.8640 0.7534 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.39784262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79190930
PAW double counting = 19078.93682122 -18934.50309046
entropy T*S EENTRO = 0.03956594
eigenvalues EBANDS = -2133.05732853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02325549 eV
energy without entropy = -383.06282143 energy(sigma->0) = -383.03644414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7835932E-05 (-0.3442649E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1437640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.92500405
-Hartree energ DENC = -21693.39795939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79179829
PAW double counting = 19078.92764844 -18934.49389394
entropy T*S EENTRO = 0.03956531
eigenvalues EBANDS = -2133.05713168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02326333 eV
energy without entropy = -383.06282864 energy(sigma->0) = -383.03645177
--------------------------------------------------------------------------------------------------------
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 -57.5176 2 -57.3494 3 -57.9216 4 -57.6545 5 -57.4627
6 -58.0657 7 -92.9727 8 -93.4670 9 -92.9170 10 -92.6793
11 -92.6679 12 -93.1947 13 -93.6269 14 -93.1893 15 -92.7826
16 -92.8925 17 -79.2829 18 -79.5891 19 -80.3755 20 -80.1912
21 -79.7320 22 -79.9248 23 -80.5630 24 -80.3166 25 -71.8791
26 -72.1761 27 -72.0369 28 -71.9708 29 -72.4388 30 -72.2269
31 -41.6378 32 -41.5405 33 -43.3400 34 -41.1477 35 -41.1010
36 -41.2091 37 -41.7214 38 -41.7551 39 -41.6873 40 -44.7038
41 -44.6448 42 -39.6242 43 -39.6701 44 -39.7284 45 -39.6067
46 -39.6607 47 -39.7705 48 -42.8516 49 -42.8784 50 -42.5795
51 -42.7858 52 -41.8747 53 -41.8457 54 -43.7488 55 -41.4169
56 -41.4795 57 -41.5539 58 -41.8508 59 -41.8793 60 -41.8218
61 -44.8800 62 -44.7582 63 -39.9696 64 -39.9264 65 -39.8231
66 -39.8325 67 -39.7742 68 -39.8902 69 -43.2016 70 -43.2102
71 -42.9201 72 -42.9350
E-fermi : -5.1299 XC(G=0): -1.0186 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1221 2.00000
2 -24.9514 2.00000
3 -24.5636 2.00000
4 -24.3960 2.00000
5 -24.3388 2.00000
6 -23.9697 2.00000
7 -23.8198 2.00000
8 -23.4351 2.00000
9 -20.6718 2.00000
10 -20.5129 2.00000
11 -20.3497 2.00000
12 -20.2737 2.00000
13 -19.5920 2.00000
14 -19.4435 2.00000
15 -17.4133 2.00000
16 -17.1736 2.00000
17 -16.9183 2.00000
18 -16.6365 2.00000
19 -16.4971 2.00000
20 -16.2060 2.00000
21 -13.7983 2.00000
22 -13.5294 2.00000
23 -13.4548 2.00000
24 -13.1461 2.00000
25 -12.8332 2.00000
26 -12.7450 2.00000
27 -12.6184 2.00000
28 -12.4548 2.00000
29 -12.3332 2.00000
30 -12.0237 2.00000
31 -11.8109 2.00000
32 -11.6030 2.00000
33 -11.5028 2.00000
34 -11.3420 2.00000
35 -11.2817 2.00000
36 -10.9331 2.00000
37 -10.6524 2.00000
38 -10.4709 2.00000
39 -10.3638 2.00000
40 -10.1259 2.00000
41 -10.1081 2.00000
42 -9.9099 2.00000
43 -9.8672 2.00000
44 -9.7464 2.00000
45 -9.7333 2.00000
46 -9.7062 2.00000
47 -9.5610 2.00000
48 -9.5192 2.00000
49 -9.4562 2.00000
50 -9.3860 2.00000
51 -9.3443 2.00000
52 -9.2816 2.00000
53 -9.1239 2.00000
54 -9.0310 2.00000
55 -9.0042 2.00000
56 -8.9145 2.00000
57 -8.8385 2.00000
58 -8.7299 2.00000
59 -8.6178 2.00000
60 -8.5675 2.00000
61 -8.5102 2.00000
62 -8.3781 2.00000
63 -8.2337 2.00000
64 -8.2084 2.00000
65 -8.1139 2.00000
66 -7.9956 2.00000
67 -7.9287 2.00000
68 -7.8361 2.00000
69 -7.8312 2.00000
70 -7.7303 2.00000
71 -7.5679 2.00000
72 -7.5228 2.00000
73 -7.4280 2.00000
74 -7.3085 2.00000
75 -7.2756 2.00000
76 -7.1369 2.00000
77 -7.0151 2.00000
78 -6.9635 2.00000
79 -6.9529 2.00000
80 -6.8699 2.00000
81 -6.7681 2.00000
82 -6.7298 2.00000
83 -6.6433 2.00000
84 -6.4547 2.00000
85 -6.1397 2.00000
86 -6.0898 2.00000
87 -5.8474 2.00000
88 -5.7666 2.00006
89 -5.5911 2.00527
90 -5.3593 2.06886
91 -5.3044 2.01271
92 -5.2680 1.91310
93 -0.8521 -0.00000
94 -0.7230 -0.00000
95 -0.4391 -0.00000
96 -0.2711 -0.00000
97 -0.1910 -0.00000
98 -0.1250 -0.00000
99 -0.0070 -0.00000
100 0.0235 -0.00000
101 0.1843 -0.00000
102 0.2227 0.00000
103 0.2653 0.00000
104 0.3626 0.00000
105 0.3788 0.00000
106 0.4205 0.00000
107 0.5027 0.00000
108 0.5512 0.00000
109 0.5893 0.00000
110 0.6393 0.00000
111 0.6614 0.00000
112 0.6749 0.00000
113 0.7031 0.00000
114 0.7261 0.00000
115 0.7771 0.00000
116 0.7962 0.00000
117 0.8158 0.00000
118 0.8426 0.00000
119 0.8506 0.00000
120 0.8928 0.00000
121 0.9071 0.00000
122 0.9302 0.00000
123 0.9835 0.00000
124 1.0496 0.00000
125 1.0757 0.00000
126 1.0900 0.00000
127 1.1200 0.00000
128 1.1387 0.00000
129 1.1685 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.428
-0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.001 0.005 -18.640 0.003
0.004 0.005 0.005 -0.001 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.099 0.200 -0.040 0.015 0.031 -0.007
-3.067 1.327 -0.075 -0.158 0.039 -0.008 -0.017 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 4783.80367 4676.52322 5875.58550 709.69787 -485.39225 1208.07600
Hartree 6747.99690 6797.33858 8148.06147 620.21561 -410.52947 1165.88790
E(xc) -724.22943 -724.72563 -724.55494 0.19947 -0.31079 -0.04371
Local -13520.85707-13462.52822-15995.00263 -1324.96904 874.64263 -2377.03141
n-local -66.22766 -61.30021 -62.92852 -0.51708 -0.17621 -1.84149
augment 10.85977 10.06343 9.98096 -0.32995 1.43239 -0.00816
Kinetic 2750.20191 2743.09472 2726.07797 -2.01648 21.21569 7.72753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6891607 -8.7713662 -10.0174450 2.2804075 0.8819723 2.7666664
in kB -1.0127827 -1.5614760 -1.7833026 0.4059575 0.1570084 0.4925211
external PRESSURE = -1.4525204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.384E+02 -.908E+02 -.712E+02 0.387E+02 0.968E+02 0.769E+02 -.328E+00 -.603E+01 -.570E+01 -.932E-05 -.204E-04 0.198E-04
-.490E+02 0.155E+02 0.523E+02 0.497E+02 -.157E+02 -.553E+02 -.715E+00 0.144E+00 0.300E+01 0.501E-05 0.114E-04 -.391E-05
-.738E+02 0.262E+02 -.192E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.823E+00 -.172E+01 0.449E-05 -.756E-05 0.127E-04
0.354E+02 0.475E+02 0.134E+01 -.381E+02 -.489E+02 -.344E+00 0.263E+01 0.135E+01 -.984E+00 -.171E-04 0.106E-04 0.203E-04
0.466E+01 0.323E+01 0.550E+02 -.522E+01 -.137E+01 -.576E+02 0.549E+00 -.180E+01 0.252E+01 -.373E-05 0.259E-04 0.138E-05
0.309E+02 -.372E+00 -.320E+02 -.331E+02 0.233E+01 0.323E+02 0.232E+01 -.201E+01 -.200E+00 0.821E-05 0.302E-05 -.397E-05
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.112E+01 0.286E+01 -.367E+00 0.965E-05 -.459E-06 -.440E-05
-.306E+02 -.576E+02 -.571E+02 0.320E+02 0.648E+02 0.589E+02 -.130E+01 -.700E+01 -.174E+01 0.869E-05 0.959E-05 0.579E-05
-.781E+02 0.584E+02 -.462E+02 0.841E+02 -.628E+02 0.479E+02 -.578E+01 0.425E+01 -.156E+01 0.182E-04 -.760E-05 -.162E-05
-.717E+02 0.122E+02 0.649E+02 0.767E+02 -.106E+02 -.695E+02 -.510E+01 -.155E+01 0.469E+01 0.876E-05 0.358E-04 0.852E-05
-.365E+02 0.838E+02 -.327E+02 0.384E+02 -.889E+02 0.368E+02 -.194E+01 0.529E+01 -.428E+01 -.174E-05 0.271E-04 0.307E-04
-----------------------------------------------------------------------------------------------
0.330E+02 -.523E+02 -.344E+02 0.142E-13 0.568E-13 -.263E-12 -.330E+02 0.523E+02 0.344E+02 0.427E-03 -.471E-03 0.722E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63760 10.51501 5.03964 -0.016739 0.010392 0.009976
8.19622 7.91123 4.30756 -0.002329 0.002565 0.003856
4.28983 9.09051 3.55870 0.007336 0.006805 -0.000430
19.21622 12.81962 7.14980 0.268415 0.063987 0.006185
16.43970 11.70481 7.31666 0.133737 -0.498330 -0.128261
17.67176 15.54238 7.14772 0.002745 0.003090 -0.008692
8.25561 9.77594 4.41402 -0.006199 -0.022433 -0.035616
5.23813 10.68396 3.82483 -0.004874 0.019184 -0.007811
10.99466 10.76517 5.54803 -0.078130 -0.106397 0.019908
13.60708 9.43932 5.50499 -0.211720 0.008638 -0.182607
11.42140 8.40899 7.42853 -0.077625 0.006742 0.071722
18.08000 11.54880 6.45478 -0.507721 -0.025855 0.482776
19.10254 14.53877 6.47426 0.090403 0.103013 0.015882
18.89678 8.46603 6.37824 -0.046045 -0.112051 -0.080827
16.94710 6.44476 5.32278 0.051856 -0.251725 -0.098322
16.79620 7.35973 8.25333 -0.234160 -0.020097 -0.396470
8.63123 10.43416 2.94441 0.008122 -0.015871 -0.004584
9.45040 10.18457 5.47626 -0.086373 0.052958 0.024397
5.97232 11.20557 2.41103 -0.003549 -0.005648 0.023706
4.17571 11.90450 4.23013 0.012575 0.006285 -0.000620
17.88886 11.69983 4.81820 -0.008999 -0.081277 0.094147
18.58606 10.02221 6.79206 0.169572 0.124647 0.015216
18.97223 14.31654 4.81956 0.017123 0.003089 -0.029064
20.52802 15.36534 6.71068 0.042524 0.110024 -0.000877
12.00032 9.48583 6.18871 0.344401 0.040915 -0.361710
10.55245 9.17155 8.70760 -0.067280 0.046773 0.064035
14.05579 11.10732 5.44302 0.662122 0.178468 -0.114109
17.53133 7.42621 6.64507 0.090721 0.162353 0.370359
17.85665 7.73694 9.54544 -0.037188 -0.028955 0.029178
17.99310 5.18525 4.75610 0.062504 0.008667 0.029615
6.28880 9.94264 5.91672 0.000877 0.006310 -0.003580
6.87349 11.53217 5.40183 -0.002092 -0.014629 -0.007921
7.86753 10.83933 2.48347 -0.014420 0.004763 -0.010106
8.04111 7.45089 5.29461 -0.004941 -0.006350 0.008216
9.14752 7.52960 3.90638 -0.002201 0.002710 -0.000219
7.39273 7.56999 3.63704 -0.001992 0.001052 -0.001924
3.49455 9.21510 2.80786 -0.002303 0.002202 -0.002044
3.82354 8.73625 4.49182 0.000874 0.006682 -0.004866
4.96151 8.29404 3.20472 -0.003257 -0.008453 -0.002134
5.41520 11.66376 1.76258 -0.012850 0.008842 -0.008305
3.32420 11.65837 4.62080 -0.013269 -0.017039 0.008523
11.48621 11.15768 4.20578 -0.057852 -0.008132 -0.078109
10.96683 11.93417 6.46926 0.005100 0.058118 0.031618
14.39249 8.45890 6.33353 -0.023500 0.143367 -0.098964
13.73155 9.07341 4.06146 -0.167141 -0.291442 0.018101
10.48686 7.43408 6.81731 -0.115698 -0.153563 0.016105
12.61451 7.73388 8.00541 0.025995 -0.034013 0.034960
9.60397 9.50395 8.53542 0.081977 -0.020069 0.032487
11.03563 9.78345 9.36388 -0.050152 -0.033818 -0.040181
14.93360 11.33409 4.94833 -0.444200 -0.126384 -0.123128
14.16179 11.53552 6.35745 -0.202457 0.183018 0.241630
19.04563 12.82920 8.23864 0.100836 0.008374 0.005448
20.22374 12.43729 6.96482 0.475170 0.128688 0.061939
18.27335 12.52796 4.46527 -0.017477 0.112061 -0.061804
16.35602 11.48490 8.39051 0.361817 0.325816 0.036349
15.97817 10.83414 6.84824 -0.636848 -0.098561 -0.078024
15.89888 12.61711 7.03999 -0.098200 0.006083 0.098714
17.64811 16.55178 6.70667 0.012561 -0.024435 0.003068
17.73208 15.65434 8.24188 0.009791 -0.003256 -0.006011
16.70858 15.06198 6.92062 -0.005326 -0.011204 -0.004935
19.20900 15.06591 4.25035 -0.006329 -0.004023 -0.014761
20.53727 16.06464 7.38175 0.008162 0.010890 -0.015430
19.23878 8.37271 4.92742 0.020491 -0.020525 -0.022913
20.07044 8.06747 7.20090 0.046212 -0.051711 0.034397
15.69609 5.80574 5.81571 -0.031786 -0.013116 0.016841
16.70204 7.29982 4.13426 -0.016777 0.062405 -0.074986
15.68216 8.35151 8.35764 0.077993 -0.045681 0.034941
16.27629 5.97212 8.42374 0.022804 -0.000044 0.028542
18.04484 8.70403 9.77572 0.027743 0.210772 0.073551
18.65960 7.15749 9.74944 0.221652 -0.153534 0.075730
18.73721 5.41306 4.09547 -0.103091 -0.041785 0.096356
18.28317 4.43071 5.38030 -0.041122 0.109657 -0.108127
-----------------------------------------------------------------------------------
total drift: 0.060095 -0.040050 0.028325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0232633297 eV
energy without entropy= -383.0628286376 energy(sigma->0) = -383.03645177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.675 1.514 0.014 2.203
5 0.674 1.520 0.018 2.212
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.317 1.947
9 0.679 0.962 0.267 1.909
10 0.682 0.986 0.236 1.904
11 0.680 0.991 0.241 1.912
12 0.667 0.978 0.349 1.994
13 0.673 0.963 0.321 1.956
14 0.674 0.969 0.277 1.919
15 0.679 0.984 0.238 1.901
16 0.680 0.980 0.235 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.203
22 1.234 2.982 0.004 4.221
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.201
25 0.974 2.200 0.006 3.180
26 0.963 2.233 0.014 3.210
27 0.980 2.212 0.016 3.208
28 0.974 2.195 0.006 3.175
29 0.963 2.246 0.014 3.224
30 0.964 2.228 0.014 3.205
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.164 0.002 0.000 0.167
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.14 55.84 3.06 92.04
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 696.662
User time (sec): 628.738
System time (sec): 67.924
Elapsed time (sec): 697.710
Maximum memory used (kb): 1305012.
Average memory used (kb): N/A
Minor page faults: 407385
Major page faults: 0
Voluntary context switches: 12511