iterations/neb0_image07_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:15:15
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.271 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.141 0.455 0.234- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.641 0.480- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.552 0.584 0.496- 57 1.10 55 1.10 56 1.11 12 1.84
6 0.591 0.777 0.480- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.273 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.366- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.450 0.472 0.359- 45 1.48 44 1.51 25 1.73 27 1.75
11 0.378 0.421 0.492- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.577 0.437- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.639 0.727 0.435- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.632 0.423 0.429- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.567 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.562 0.368 0.554- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.362- 9 1.65 7 1.65
19 0.197 0.561 0.157- 40 0.97 8 1.68
20 0.137 0.596 0.279- 41 0.97 8 1.67
21 0.598 0.585 0.328- 54 0.98 12 1.66
22 0.623 0.501 0.456- 14 1.64 12 1.64
23 0.635 0.716 0.325- 61 0.97 13 1.68
24 0.687 0.769 0.450- 62 0.97 13 1.66
25 0.397 0.474 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.577- 49 1.02 48 1.02 11 1.72
27 0.463 0.557 0.353- 51 1.02 50 1.06 10 1.75
28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.640- 69 1.02 70 1.02 16 1.71
30 0.602 0.259 0.320- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.391- 1 1.10
32 0.227 0.577 0.356- 1 1.10
33 0.260 0.542 0.162- 17 0.98
34 0.266 0.373 0.349- 2 1.10
35 0.303 0.377 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.461 0.184- 3 1.10
38 0.125 0.437 0.296- 3 1.10
39 0.163 0.415 0.210- 3 1.10
40 0.178 0.584 0.114- 19 0.97
41 0.109 0.583 0.305- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.428- 9 1.50
44 0.478 0.426 0.417- 10 1.51
45 0.454 0.450 0.265- 10 1.48
46 0.347 0.371 0.451- 11 1.49
47 0.418 0.387 0.530- 11 1.49
48 0.318 0.476 0.566- 26 1.02
49 0.365 0.490 0.621- 26 1.02
50 0.494 0.566 0.322- 27 1.06
51 0.463 0.579 0.414- 27 1.02
52 0.638 0.641 0.553- 4 1.10
53 0.679 0.623 0.469- 4 1.10
54 0.611 0.626 0.302- 21 0.98
55 0.551 0.577 0.569- 5 1.10
56 0.537 0.539 0.466- 5 1.11
57 0.533 0.629 0.476- 5 1.10
58 0.591 0.827 0.451- 6 1.10
59 0.593 0.782 0.553- 6 1.10
60 0.559 0.753 0.465- 6 1.10
61 0.642 0.753 0.287- 23 0.97
62 0.687 0.803 0.496- 24 0.97
63 0.644 0.418 0.332- 14 1.50
64 0.671 0.403 0.484- 14 1.49
65 0.525 0.290 0.391- 15 1.49
66 0.559 0.365 0.279- 15 1.49
67 0.525 0.417 0.562- 16 1.49
68 0.545 0.298 0.565- 16 1.50
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.654- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.221 0.362- 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)
0.218952760 0.526252670 0.332213580
0.270995830 0.395924560 0.283754880
0.140816090 0.454994520 0.233621790
0.644801430 0.641059770 0.480314820
0.552188410 0.584034260 0.496102350
0.591315460 0.776637450 0.480184510
0.272726050 0.489134800 0.290332260
0.172308180 0.534735570 0.251371860
0.363919050 0.538487580 0.366079840
0.449799470 0.471932290 0.358778780
0.378223890 0.420613750 0.491895430
0.605716650 0.577468360 0.436924960
0.639411060 0.727038950 0.435004280
0.632301910 0.422778440 0.429199120
0.567285040 0.321624850 0.358584490
0.562083620 0.367623570 0.553810790
0.285379730 0.521567420 0.192155710
0.312320980 0.510294810 0.361625720
0.196746770 0.561029020 0.157250140
0.136892870 0.595512420 0.278866630
0.597592720 0.585152800 0.327626000
0.623079010 0.500978090 0.456495940
0.634549550 0.715500430 0.324762460
0.686695360 0.768899570 0.450414190
0.397489960 0.473997540 0.407224600
0.349354230 0.458799810 0.577283130
0.462731120 0.557379170 0.352593690
0.586669680 0.370886580 0.446681930
0.597649990 0.386338110 0.639660030
0.601924380 0.258694300 0.320397910
0.207416810 0.497614890 0.390705880
0.226981650 0.577022630 0.356345950
0.260047600 0.542386150 0.161700640
0.265795820 0.372801300 0.349461400
0.302701420 0.376842520 0.256985850
0.244220190 0.378959980 0.238957600
0.114281690 0.461228140 0.183572580
0.125243070 0.437365220 0.295869560
0.163155950 0.415050870 0.210111580
0.178160880 0.583733620 0.113894090
0.108525870 0.582996370 0.304730260
0.380297320 0.558179720 0.276397160
0.363475760 0.597193180 0.427846570
0.477501100 0.425853300 0.416603450
0.454283470 0.449841130 0.264737310
0.346887530 0.371135040 0.451338300
0.418296100 0.386954820 0.530187150
0.317863930 0.475661660 0.565625200
0.365416910 0.489627700 0.620649840
0.494074090 0.565699380 0.322369680
0.463247110 0.578980970 0.414347620
0.637978210 0.641236390 0.552635760
0.679027990 0.623138970 0.468747800
0.610717160 0.625676790 0.301586890
0.551288650 0.577394520 0.568998430
0.537330360 0.538606560 0.466074300
0.533360860 0.628734450 0.476224450
0.590557070 0.827080610 0.450682870
0.593328140 0.782361410 0.553120220
0.559155210 0.752732770 0.465018150
0.642472230 0.752815370 0.286571050
0.686850160 0.803319340 0.495845300
0.643537480 0.418119790 0.331867560
0.671480460 0.402701790 0.483848480
0.525440720 0.289781050 0.391429870
0.558987500 0.364772450 0.278946490
0.525084800 0.417004930 0.561573560
0.544842190 0.298002770 0.565293940
0.603678760 0.434969200 0.655598800
0.624564540 0.357238680 0.653879170
0.626650250 0.270063730 0.276610020
0.611549570 0.221051320 0.361605480
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)
0.21895276 0.52625267 0.33221358
0.27099583 0.39592456 0.28375488
0.14081609 0.45499452 0.23362179
0.64480143 0.64105977 0.48031482
0.55218841 0.58403426 0.49610235
0.59131546 0.77663745 0.48018451
0.27272605 0.48913480 0.29033226
0.17230818 0.53473557 0.25137186
0.36391905 0.53848758 0.36607984
0.44979947 0.47193229 0.35877878
0.37822389 0.42061375 0.49189543
0.60571665 0.57746836 0.43692496
0.63941106 0.72703895 0.43500428
0.63230191 0.42277844 0.42919912
0.56728504 0.32162485 0.35858449
0.56208362 0.36762357 0.55381079
0.28537973 0.52156742 0.19215571
0.31232098 0.51029481 0.36162572
0.19674677 0.56102902 0.15725014
0.13689287 0.59551242 0.27886663
0.59759272 0.58515280 0.32762600
0.62307901 0.50097809 0.45649594
0.63454955 0.71550043 0.32476246
0.68669536 0.76889957 0.45041419
0.39748996 0.47399754 0.40722460
0.34935423 0.45879981 0.57728313
0.46273112 0.55737917 0.35259369
0.58666968 0.37088658 0.44668193
0.59764999 0.38633811 0.63966003
0.60192438 0.25869430 0.32039791
0.20741681 0.49761489 0.39070588
0.22698165 0.57702263 0.35634595
0.26004760 0.54238615 0.16170064
0.26579582 0.37280130 0.34946140
0.30270142 0.37684252 0.25698585
0.24422019 0.37895998 0.23895760
0.11428169 0.46122814 0.18357258
0.12524307 0.43736522 0.29586956
0.16315595 0.41505087 0.21011158
0.17816088 0.58373362 0.11389409
0.10852587 0.58299637 0.30473026
0.38029732 0.55817972 0.27639716
0.36347576 0.59719318 0.42784657
0.47750110 0.42585330 0.41660345
0.45428347 0.44984113 0.26473731
0.34688753 0.37113504 0.45133830
0.41829610 0.38695482 0.53018715
0.31786393 0.47566166 0.56562520
0.36541691 0.48962770 0.62064984
0.49407409 0.56569938 0.32236968
0.46324711 0.57898097 0.41434762
0.63797821 0.64123639 0.55263576
0.67902799 0.62313897 0.46874780
0.61071716 0.62567679 0.30158689
0.55128865 0.57739452 0.56899843
0.53733036 0.53860656 0.46607430
0.53336086 0.62873445 0.47622445
0.59055707 0.82708061 0.45068287
0.59332814 0.78236141 0.55312022
0.55915521 0.75273277 0.46501815
0.64247223 0.75281537 0.28657105
0.68685016 0.80331934 0.49584530
0.64353748 0.41811979 0.33186756
0.67148046 0.40270179 0.48384848
0.52544072 0.28978105 0.39142987
0.55898750 0.36477245 0.27894649
0.52508480 0.41700493 0.56157356
0.54484219 0.29800277 0.56529394
0.60367876 0.43496920 0.65559880
0.62456454 0.35723868 0.65387917
0.62665025 0.27006373 0.27661002
0.61154957 0.22105132 0.36160548
position of ions in cartesian coordinates (Angst):
6.56858280 10.52505340 4.98320370
8.12987490 7.91849120 4.25632320
4.22448270 9.09989040 3.50432685
19.34404290 12.82119540 7.20472230
16.56565230 11.68068520 7.44153525
17.73946380 15.53274900 7.20276765
8.18178150 9.78269600 4.35498390
5.16924540 10.69471140 3.77057790
10.91757150 10.76975160 5.49119760
13.49398410 9.43864580 5.38168170
11.34671670 8.41227500 7.37843145
18.17149950 11.54936720 6.55387440
19.18233180 14.54077900 6.52506420
18.96905730 8.45556880 6.43798680
17.01855120 6.43249700 5.37876735
16.86250860 7.35247140 8.30716185
8.56139190 10.43134840 2.88233565
9.36962940 10.20589620 5.42438580
5.90240310 11.22058040 2.35875210
4.10678610 11.91024840 4.18299945
17.92778160 11.70305600 4.91439000
18.69237030 10.01956180 6.84743910
19.03648650 14.31000860 4.87143690
20.60086080 15.37799140 6.75621285
11.92469880 9.47995080 6.10836900
10.48062690 9.17599620 8.65924695
13.88193360 11.14758340 5.28890535
17.60009040 7.41773160 6.70022895
17.92949970 7.72676220 9.59490045
18.05773140 5.17388600 4.80596865
6.22250430 9.95229780 5.86058820
6.80944950 11.54045260 5.34518925
7.80142800 10.84772300 2.42550960
7.97387460 7.45602600 5.24192100
9.08104260 7.53685040 3.85478775
7.32660570 7.57919960 3.58436400
3.42845070 9.22456280 2.75358870
3.75729210 8.74730440 4.43804340
4.89467850 8.30101740 3.15167370
5.34482640 11.67467240 1.70841135
3.25577610 11.65992740 4.57095390
11.40891960 11.16359440 4.14595740
10.90427280 11.94386360 6.41769855
14.32503300 8.51706600 6.24905175
13.62850410 8.99682260 3.97105965
10.40662590 7.42270080 6.77007450
12.54888300 7.73909640 7.95280725
9.53591790 9.51323320 8.48437800
10.96250730 9.79255400 9.30974760
14.82222270 11.31398760 4.83554520
13.89741330 11.57961940 6.21521430
19.13934630 12.82472780 8.28953640
20.37083970 12.46277940 7.03121700
18.32151480 12.51353580 4.52380335
16.53865950 11.54789040 8.53497645
16.11991080 10.77213120 6.99111450
16.00082580 12.57468900 7.14336675
17.71671210 16.54161220 6.76024305
17.79984420 15.64722820 8.29680330
16.77465630 15.05465540 6.97527225
19.27416690 15.05630740 4.29856575
20.60550480 16.06638680 7.43767950
19.30612440 8.36239580 4.97801340
20.14441380 8.05403580 7.25772720
15.76322160 5.79562100 5.87144805
16.76962500 7.29544900 4.18419735
15.75254400 8.34009860 8.42360340
16.34526570 5.96005540 8.47940910
18.11036280 8.69938400 9.83398200
18.73693620 7.14477360 9.80818755
18.79950750 5.40127460 4.14915030
18.34648710 4.42102640 5.42408220
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2388
Maximum index for augmentation-charges 1432 (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) : 0.1448712E+04 (-0.4423472E+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 = 15056.81432657
-Hartree energ DENC = -20573.94801387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19846301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01350422
eigenvalues EBANDS = -1104.21597009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.71226203 eV
energy without entropy = 1448.69875781 energy(sigma->0) = 1448.70776062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217798E+04 (-0.1142046E+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 = 15056.81432657
-Hartree energ DENC = -20573.94801387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19846301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05440737
eigenvalues EBANDS = -2322.05528705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.91384822 eV
energy without entropy = 230.85944085 energy(sigma->0) = 230.89571243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5955650E+03 (-0.5921388E+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 = 15056.81432657
-Hartree energ DENC = -20573.94801387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19846301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02602412
eigenvalues EBANDS = -2917.59192608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.65117406 eV
energy without entropy = -364.67719818 energy(sigma->0) = -364.65984876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6819510E+02 (-0.6795915E+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 = 15056.81432657
-Hartree energ DENC = -20573.94801387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19846301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03633471
eigenvalues EBANDS = -2985.79733352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.84627092 eV
energy without entropy = -432.88260562 energy(sigma->0) = -432.85838249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1529105E+01 (-0.1525913E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2710707 magnetization
Broyden mixing:
rms(total) = 0.42624E+01 rms(broyden)= 0.42600E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -20573.94801387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19846301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03682781
eigenvalues EBANDS = -2987.32693176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.37537606 eV
energy without entropy = -434.41220387 energy(sigma->0) = -434.38765200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573693E+02 (-0.1486456E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3679916 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21001.88445172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41675857
PAW double counting = 10136.33054593 -9990.83409989
entropy T*S EENTRO = 0.03671325
eigenvalues EBANDS = -2533.75994820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63844990 eV
energy without entropy = -388.67516315 energy(sigma->0) = -388.65068765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3429189E+01 (-0.1296544E+01)
number of electron 184.0000038 magnetization
augmentation part 6.0872226 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21143.58136453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50999420
PAW double counting = 15031.72542812 -14886.93362523
entropy T*S EENTRO = 0.01980191
eigenvalues EBANDS = -2396.00552751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.20926087 eV
energy without entropy = -385.22906278 energy(sigma->0) = -385.21586151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468787E+01 (-0.1848539E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1772640 magnetization
Broyden mixing:
rms(total) = 0.42975E+00 rms(broyden)= 0.42969E+00
rms(prec ) = 0.44937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.2565 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21218.43662214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53462307
PAW double counting = 17294.23311674 -17149.66151428
entropy T*S EENTRO = 0.04440854
eigenvalues EBANDS = -2323.51051787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74047377 eV
energy without entropy = -383.78488231 energy(sigma->0) = -383.75527662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5252446E+00 (-0.1471430E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1549937 magnetization
Broyden mixing:
rms(total) = 0.10874E+00 rms(broyden)= 0.10859E+00
rms(prec ) = 0.12901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.3300 1.0660 1.0660 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21300.75859057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56126199
PAW double counting = 18949.27121744 -18804.98930165
entropy T*S EENTRO = 0.02368544
eigenvalues EBANDS = -2244.37953395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21522913 eV
energy without entropy = -383.23891457 energy(sigma->0) = -383.22312428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7606966E-01 (-0.1179153E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1426180 magnetization
Broyden mixing:
rms(total) = 0.99528E-01 rms(broyden)= 0.99461E-01
rms(prec ) = 0.11712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.3061 1.1307 0.9966 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21321.31064975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17779834
PAW double counting = 19068.48636361 -18924.19137693
entropy T*S EENTRO = 0.04855460
eigenvalues EBANDS = -2224.40588150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13915947 eV
energy without entropy = -383.18771407 energy(sigma->0) = -383.15534434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3139798E-01 (-0.1923634E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1406442 magnetization
Broyden mixing:
rms(total) = 0.89343E-01 rms(broyden)= 0.89095E-01
rms(prec ) = 0.10466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.1985 1.6186 1.0593 1.0593 0.6316 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21331.28415639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32745156
PAW double counting = 19059.20853487 -18914.87073994
entropy T*S EENTRO = 0.05270990
eigenvalues EBANDS = -2214.59759365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10776149 eV
energy without entropy = -383.16047139 energy(sigma->0) = -383.12533146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2989064E-01 (-0.6282780E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1403289 magnetization
Broyden mixing:
rms(total) = 0.42261E-01 rms(broyden)= 0.42137E-01
rms(prec ) = 0.57521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.2905 2.2905 1.1298 1.1298 0.9217 0.5713 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21346.62152016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57325095
PAW double counting = 19043.56944866 -18899.18078960
entropy T*S EENTRO = 0.05197273
eigenvalues EBANDS = -2199.52626559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07787085 eV
energy without entropy = -383.12984358 energy(sigma->0) = -383.09519509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5203276E-02 (-0.1336519E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1353958 magnetization
Broyden mixing:
rms(total) = 0.87536E-01 rms(broyden)= 0.87381E-01
rms(prec ) = 0.10012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.4755 2.4755 1.1107 1.1107 0.8915 0.6511 0.6511 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21365.63572208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88514094
PAW double counting = 19036.40147771 -18891.96769183
entropy T*S EENTRO = 0.05306400
eigenvalues EBANDS = -2180.86496848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07266758 eV
energy without entropy = -383.12573158 energy(sigma->0) = -383.09035558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1512656E-01 (-0.1479083E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1352270 magnetization
Broyden mixing:
rms(total) = 0.42836E-01 rms(broyden)= 0.42798E-01
rms(prec ) = 0.51794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.7173 2.7173 1.1199 1.1199 0.9589 0.7997 0.7997 0.4847 0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21374.54376809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01920773
PAW double counting = 19028.17634110 -18883.72633550
entropy T*S EENTRO = 0.05104095
eigenvalues EBANDS = -2172.09005937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05754102 eV
energy without entropy = -383.10858197 energy(sigma->0) = -383.07455467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3036902E-02 (-0.1815041E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1343433 magnetization
Broyden mixing:
rms(total) = 0.23596E-01 rms(broyden)= 0.23491E-01
rms(prec ) = 0.29550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.9181 2.6466 1.1271 1.1271 0.9737 0.7967 0.7967 0.6014 0.6014 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21387.62159364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17629941
PAW double counting = 19004.36341345 -18859.89518687
entropy T*S EENTRO = 0.05209486
eigenvalues EBANDS = -2159.19163729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06057792 eV
energy without entropy = -383.11267278 energy(sigma->0) = -383.07794287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4188089E-02 (-0.4106970E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1332795 magnetization
Broyden mixing:
rms(total) = 0.12510E-01 rms(broyden)= 0.12451E-01
rms(prec ) = 0.18802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.3881 2.4920 1.3126 1.1981 1.1981 0.8261 0.8261 0.8424 0.5496 0.5496
0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21392.09711809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22202834
PAW double counting = 18998.20877825 -18853.73833287
entropy T*S EENTRO = 0.05145725
eigenvalues EBANDS = -2154.76761105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06476601 eV
energy without entropy = -383.11622326 energy(sigma->0) = -383.08191843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1050051E-01 (-0.3567425E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1333187 magnetization
Broyden mixing:
rms(total) = 0.16341E-01 rms(broyden)= 0.16313E-01
rms(prec ) = 0.19775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
3.7315 2.4883 1.7800 1.2117 1.0487 0.7975 0.7975 0.8586 0.7846 0.6092
0.6092 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21400.76577137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29165963
PAW double counting = 18988.60713227 -18844.13133875
entropy T*S EENTRO = 0.05133776
eigenvalues EBANDS = -2146.18431821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07526652 eV
energy without entropy = -383.12660428 energy(sigma->0) = -383.09237911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8421706E-02 (-0.4634643E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1330955 magnetization
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11793E-01
rms(prec ) = 0.14525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
4.8326 2.4084 2.2683 1.2688 1.1397 1.1397 0.8076 0.8076 0.9273 0.6322
0.6322 0.5050 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21406.36893369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31987290
PAW double counting = 18980.27296531 -18835.79424679
entropy T*S EENTRO = 0.05101902
eigenvalues EBANDS = -2140.62039714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08368823 eV
energy without entropy = -383.13470725 energy(sigma->0) = -383.10069457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8059523E-02 (-0.2749527E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1333444 magnetization
Broyden mixing:
rms(total) = 0.54600E-02 rms(broyden)= 0.54202E-02
rms(prec ) = 0.69886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
5.4390 2.5299 2.5299 1.1042 1.1085 1.1085 1.0670 1.0670 0.7812 0.7812
0.6210 0.6210 0.4894 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21411.57321205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34618960
PAW double counting = 18976.23900849 -18831.75754011
entropy T*S EENTRO = 0.05176762
eigenvalues EBANDS = -2135.45399346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09174775 eV
energy without entropy = -383.14351537 energy(sigma->0) = -383.10900363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5821997E-02 (-0.8770559E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1330990 magnetization
Broyden mixing:
rms(total) = 0.92024E-02 rms(broyden)= 0.91898E-02
rms(prec ) = 0.10437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
5.9109 2.8045 2.4578 1.2544 1.2036 1.2036 1.0460 1.0460 0.7727 0.7727
0.6279 0.6279 0.5870 0.5114 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21413.54292813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35058529
PAW double counting = 18978.21509226 -18833.73509142
entropy T*S EENTRO = 0.05179081
eigenvalues EBANDS = -2133.49305072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09756975 eV
energy without entropy = -383.14936056 energy(sigma->0) = -383.11483335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4700442E-02 (-0.2845595E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1328456 magnetization
Broyden mixing:
rms(total) = 0.50634E-02 rms(broyden)= 0.50595E-02
rms(prec ) = 0.58094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
6.5155 3.1616 2.4328 1.8149 1.2445 1.2445 0.8039 0.8039 0.9796 0.9434
0.7578 0.7578 0.6231 0.6231 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21414.50051904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34510736
PAW double counting = 18982.12183501 -18837.64197528
entropy T*S EENTRO = 0.05162571
eigenvalues EBANDS = -2132.53437612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10227019 eV
energy without entropy = -383.15389590 energy(sigma->0) = -383.11947876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5155669E-02 (-0.4909146E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1326977 magnetization
Broyden mixing:
rms(total) = 0.26028E-02 rms(broyden)= 0.25744E-02
rms(prec ) = 0.31047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
7.1963 3.5208 2.3079 2.3079 1.2243 1.2243 0.7979 0.7979 0.9484 0.9122
0.9122 0.8597 0.8597 0.6244 0.6244 0.4963 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.25322453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33764956
PAW double counting = 18987.01479680 -18842.53469770
entropy T*S EENTRO = 0.05129011
eigenvalues EBANDS = -2131.77927226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10742586 eV
energy without entropy = -383.15871597 energy(sigma->0) = -383.12452256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2349316E-02 (-0.1450423E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1326922 magnetization
Broyden mixing:
rms(total) = 0.32545E-02 rms(broyden)= 0.32504E-02
rms(prec ) = 0.36613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
7.4367 3.6995 2.3690 2.3690 1.3296 1.3296 1.0169 1.0169 0.8155 0.8155
0.9374 0.8158 0.8158 0.6226 0.6226 0.7046 0.4984 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.52230179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33298190
PAW double counting = 18987.94331132 -18843.46250418
entropy T*S EENTRO = 0.05133862
eigenvalues EBANDS = -2131.50863321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10977518 eV
energy without entropy = -383.16111379 energy(sigma->0) = -383.12688805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1241600E-02 (-0.7508848E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1328710 magnetization
Broyden mixing:
rms(total) = 0.12208E-02 rms(broyden)= 0.12160E-02
rms(prec ) = 0.14068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.7628 3.9930 2.4830 2.4830 1.3400 1.3400 1.1958 0.8903 0.8903 0.8304
0.8304 1.0260 1.0260 0.6247 0.6247 0.7398 0.7398 0.4975 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.57631687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32954988
PAW double counting = 18987.57005798 -18843.08887531
entropy T*S EENTRO = 0.05142480
eigenvalues EBANDS = -2131.45288941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11101678 eV
energy without entropy = -383.16244157 energy(sigma->0) = -383.12815837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7520579E-03 (-0.2454247E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1328080 magnetization
Broyden mixing:
rms(total) = 0.14194E-02 rms(broyden)= 0.14192E-02
rms(prec ) = 0.16102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.0431 4.6950 2.6509 2.6509 1.8595 1.4394 1.1512 1.1512 0.8224 0.8224
0.8809 0.8809 0.9455 0.9455 0.8022 0.8022 0.6236 0.6236 0.4979 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.65799521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32936104
PAW double counting = 18987.80381615 -18843.32275236
entropy T*S EENTRO = 0.05139132
eigenvalues EBANDS = -2131.37162193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11176883 eV
energy without entropy = -383.16316015 energy(sigma->0) = -383.12889927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6493737E-03 (-0.6875227E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1327541 magnetization
Broyden mixing:
rms(total) = 0.11219E-02 rms(broyden)= 0.11135E-02
rms(prec ) = 0.12787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
8.1246 4.8846 2.6589 2.6589 1.9640 1.2732 1.1166 1.1166 0.8214 0.8214
0.9104 0.9104 0.9983 0.9983 0.6239 0.6239 0.4980 0.4980 0.8139 0.7340
0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.71411115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32908650
PAW double counting = 18987.19864723 -18842.71780366
entropy T*S EENTRO = 0.05151881
eigenvalues EBANDS = -2131.31578811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11241821 eV
energy without entropy = -383.16393702 energy(sigma->0) = -383.12959114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.8841559E-04 (-0.4509280E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1327244 magnetization
Broyden mixing:
rms(total) = 0.87034E-03 rms(broyden)= 0.87013E-03
rms(prec ) = 0.98429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
8.1802 4.9725 2.6648 2.6648 1.7148 1.7148 1.3055 1.3055 0.8111 0.8111
1.0948 1.0185 1.0185 0.8573 0.8573 0.6234 0.6234 0.4979 0.4979 0.8244
0.7304 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.71870576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32886526
PAW double counting = 18987.11964998 -18842.63883495
entropy T*S EENTRO = 0.05148728
eigenvalues EBANDS = -2131.31100059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11250662 eV
energy without entropy = -383.16399390 energy(sigma->0) = -383.12966905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1279552E-03 (-0.3512252E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1327586 magnetization
Broyden mixing:
rms(total) = 0.73727E-03 rms(broyden)= 0.73720E-03
rms(prec ) = 0.83514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
8.4532 5.4016 2.9033 2.5293 2.0757 2.0757 1.2144 1.2144 0.8177 0.8177
1.1651 1.0884 1.0884 0.8766 0.8766 0.6237 0.6237 0.4980 0.4980 0.8495
0.8495 0.7499 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.73428437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32854811
PAW double counting = 18986.75719057 -18842.27636212
entropy T*S EENTRO = 0.05148316
eigenvalues EBANDS = -2131.29524210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11263458 eV
energy without entropy = -383.16411774 energy(sigma->0) = -383.12979563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9962517E-04 (-0.6281512E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1327454 magnetization
Broyden mixing:
rms(total) = 0.18774E-03 rms(broyden)= 0.18145E-03
rms(prec ) = 0.21419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
8.4432 5.6867 2.9997 2.4682 2.1295 2.1295 1.2516 1.2516 1.1980 1.1980
0.8176 0.8176 0.8705 0.8705 0.9693 0.9693 1.0089 0.6236 0.6236 0.4980
0.4980 0.7320 0.7320 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.75896546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32880412
PAW double counting = 18986.71311490 -18842.23234683
entropy T*S EENTRO = 0.05143397
eigenvalues EBANDS = -2131.27080707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11273420 eV
energy without entropy = -383.16416818 energy(sigma->0) = -383.12987886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3224411E-04 (-0.1754446E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1327367 magnetization
Broyden mixing:
rms(total) = 0.27501E-03 rms(broyden)= 0.27419E-03
rms(prec ) = 0.30980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
8.5990 5.8859 3.3460 2.3241 2.3241 1.9877 1.2299 1.2299 1.3417 1.3417
0.8189 0.8189 1.0591 1.0591 0.8856 0.8856 0.9226 0.8823 0.8823 0.6236
0.6236 0.4979 0.4979 0.7115 0.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.76212358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32880957
PAW double counting = 18986.74913858 -18842.26838668
entropy T*S EENTRO = 0.05143685
eigenvalues EBANDS = -2131.26767335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11276645 eV
energy without entropy = -383.16420330 energy(sigma->0) = -383.12991206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3285505E-04 (-0.1093173E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1327473 magnetization
Broyden mixing:
rms(total) = 0.10363E-03 rms(broyden)= 0.10334E-03
rms(prec ) = 0.12075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6830
8.6689 6.2204 3.6554 2.3530 2.3530 1.7966 1.7966 1.2525 1.2525 1.3292
1.3292 0.8182 0.8182 0.8795 0.8795 1.0491 0.9512 0.9512 0.6236 0.6236
0.4979 0.4979 0.9063 0.8331 0.7110 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.77067427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32880470
PAW double counting = 18986.72984921 -18842.24907890
entropy T*S EENTRO = 0.05144502
eigenvalues EBANDS = -2131.25917722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11279930 eV
energy without entropy = -383.16424432 energy(sigma->0) = -383.12994764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1889400E-04 (-0.6363020E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1327481 magnetization
Broyden mixing:
rms(total) = 0.53436E-04 rms(broyden)= 0.52903E-04
rms(prec ) = 0.65562E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
8.7682 6.6758 4.2665 2.6440 2.5880 1.7068 1.7068 1.7281 1.2933 1.2933
1.2271 1.2271 0.8184 0.8184 0.8830 0.8830 0.9963 0.9963 0.9147 0.9147
0.6236 0.6236 0.4979 0.4979 0.7765 0.7131 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.77608658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32884679
PAW double counting = 18986.73612651 -18842.25536146
entropy T*S EENTRO = 0.05144892
eigenvalues EBANDS = -2131.25382454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11281820 eV
energy without entropy = -383.16426711 energy(sigma->0) = -383.12996784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1401562E-04 (-0.5203570E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1327424 magnetization
Broyden mixing:
rms(total) = 0.30217E-04 rms(broyden)= 0.30172E-04
rms(prec ) = 0.37075E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
8.8645 6.9965 4.6027 2.8565 2.5004 1.9341 1.9341 1.5117 1.5117 1.2661
1.2661 0.8184 0.8184 1.1361 1.1361 0.8823 0.8823 0.9607 0.9607 0.6236
0.6236 0.4979 0.4979 0.9392 0.9073 0.8025 0.7224 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.78244783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32891276
PAW double counting = 18986.76567177 -18842.28491772
entropy T*S EENTRO = 0.05144541
eigenvalues EBANDS = -2131.24752875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11283221 eV
energy without entropy = -383.16427762 energy(sigma->0) = -383.12998068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5455484E-05 (-0.2101301E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1327424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15056.81432657
-Hartree energ DENC = -21415.78293935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32887793
PAW double counting = 18986.78251184 -18842.30174889
entropy T*S EENTRO = 0.05144773
eigenvalues EBANDS = -2131.24701908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11283767 eV
energy without entropy = -383.16428539 energy(sigma->0) = -383.12998691
--------------------------------------------------------------------------------------------------------
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 -57.5339 2 -57.3861 3 -57.9399 4 -57.6457 5 -57.5224
6 -58.0642 7 -93.0049 8 -93.4774 9 -92.9507 10 -92.7358
11 -92.7822 12 -93.1308 13 -93.6168 14 -93.1604 15 -92.8210
16 -92.8175 17 -79.3215 18 -79.6123 19 -80.3980 20 -80.2123
21 -79.5810 22 -79.8573 23 -80.5203 24 -80.3104 25 -71.9424
26 -72.2674 27 -72.1028 28 -71.9802 29 -72.2093 30 -72.3416
31 -41.6655 32 -41.5666 33 -43.3795 34 -41.1851 35 -41.1397
36 -41.2430 37 -41.7350 38 -41.7709 39 -41.7041 40 -44.7301
41 -44.6699 42 -39.6159 43 -39.7063 44 -39.6618 45 -39.8143
46 -39.6742 47 -39.8052 48 -42.9394 49 -42.9690 50 -42.3704
51 -42.7572 52 -41.8421 53 -41.7379 54 -43.5911 55 -41.4269
56 -41.3684 57 -41.4870 58 -41.8441 59 -41.8666 60 -41.8060
61 -44.8401 62 -44.7607 63 -39.8836 64 -39.8648 65 -39.8320
66 -39.7862 67 -39.7707 68 -39.7990 69 -42.9557 70 -42.9573
71 -43.0530 72 -43.0776
E-fermi : -5.2220 XC(G=0): -1.0228 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0873 2.00000
2 -24.9775 2.00000
3 -24.5471 2.00000
4 -24.4239 2.00000
5 -24.2099 2.00000
6 -23.9998 2.00000
7 -23.6905 2.00000
8 -23.4688 2.00000
9 -20.5459 2.00000
10 -20.5155 2.00000
11 -20.3714 2.00000
12 -20.2756 2.00000
13 -19.5794 2.00000
14 -19.4487 2.00000
15 -17.3673 2.00000
16 -17.1964 2.00000
17 -16.8973 2.00000
18 -16.6644 2.00000
19 -16.4371 2.00000
20 -16.2402 2.00000
21 -13.7446 2.00000
22 -13.5557 2.00000
23 -13.4143 2.00000
24 -13.1621 2.00000
25 -12.7848 2.00000
26 -12.7746 2.00000
27 -12.5779 2.00000
28 -12.4768 2.00000
29 -12.2881 2.00000
30 -12.0340 2.00000
31 -11.7464 2.00000
32 -11.5145 2.00000
33 -11.4587 2.00000
34 -11.3749 2.00000
35 -11.3518 2.00000
36 -10.9772 2.00000
37 -10.5764 2.00000
38 -10.4899 2.00000
39 -10.3309 2.00000
40 -10.1474 2.00000
41 -10.0630 2.00000
42 -9.8969 2.00000
43 -9.8908 2.00000
44 -9.7517 2.00000
45 -9.7320 2.00000
46 -9.6478 2.00000
47 -9.5530 2.00000
48 -9.5324 2.00000
49 -9.4822 2.00000
50 -9.3746 2.00000
51 -9.2715 2.00000
52 -9.1969 2.00000
53 -9.0985 2.00000
54 -9.0577 2.00000
55 -9.0214 2.00000
56 -8.8699 2.00000
57 -8.8605 2.00000
58 -8.6777 2.00000
59 -8.6168 2.00000
60 -8.6000 2.00000
61 -8.5053 2.00000
62 -8.3586 2.00000
63 -8.1965 2.00000
64 -8.1716 2.00000
65 -8.1304 2.00000
66 -8.0237 2.00000
67 -7.9140 2.00000
68 -7.8761 2.00000
69 -7.8347 2.00000
70 -7.7548 2.00000
71 -7.5267 2.00000
72 -7.4660 2.00000
73 -7.4432 2.00000
74 -7.3278 2.00000
75 -7.2092 2.00000
76 -7.1267 2.00000
77 -7.0720 2.00000
78 -6.9859 2.00000
79 -6.8974 2.00000
80 -6.8200 2.00000
81 -6.7981 2.00000
82 -6.6665 2.00000
83 -6.6494 2.00000
84 -6.4868 2.00000
85 -6.1219 2.00000
86 -6.0419 2.00000
87 -5.8812 2.00003
88 -5.7865 2.00049
89 -5.4587 2.07036
90 -5.4284 2.05629
91 -5.3841 1.98523
92 -5.3533 1.88760
93 -0.8385 -0.00000
94 -0.7390 -0.00000
95 -0.4105 -0.00000
96 -0.2960 -0.00000
97 -0.2037 -0.00000
98 -0.1100 -0.00000
99 -0.0238 -0.00000
100 -0.0111 -0.00000
101 0.1646 0.00000
102 0.2283 0.00000
103 0.2494 0.00000
104 0.3406 0.00000
105 0.3893 0.00000
106 0.4109 0.00000
107 0.5145 0.00000
108 0.5483 0.00000
109 0.5520 0.00000
110 0.6163 0.00000
111 0.6438 0.00000
112 0.6766 0.00000
113 0.7013 0.00000
114 0.7155 0.00000
115 0.7709 0.00000
116 0.7985 0.00000
117 0.8097 0.00000
118 0.8311 0.00000
119 0.8517 0.00000
120 0.8840 0.00000
121 0.9090 0.00000
122 0.9266 0.00000
123 0.9758 0.00000
124 1.0461 0.00000
125 1.0754 0.00000
126 1.0877 0.00000
127 1.1155 0.00000
128 1.1306 0.00000
129 1.1511 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.098 0.199 -0.034 0.015 0.031 -0.006
-3.081 1.334 -0.074 -0.157 0.034 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.199 -0.157 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.034 0.034 -0.005 0.002 1.604 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
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4783.37040 4498.63046 5774.80067 660.61961 -481.53563 1219.42381
Hartree 6754.17902 6622.02100 8039.58340 585.89371 -414.67835 1190.58702
E(xc) -723.81861 -724.21687 -724.06524 0.17007 -0.32342 -0.12076
Local -13525.24839-13110.86724-15786.06865 -1243.96301 876.42510 -2414.28541
n-local -64.88951 -61.31058 -62.86567 -1.01214 0.82600 -2.11947
augment 10.77105 10.14185 9.94131 -0.27161 1.35012 0.01626
Kinetic 2746.05989 2741.83889 2723.64043 0.17930 18.32516 8.27998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8134182 -10.9997395 -12.2710031 1.6159444 0.3889843 1.7814426
in kB -1.2129227 -1.9581704 -2.1844803 0.2876699 0.0692469 0.3171319
external PRESSURE = -1.7851911 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.312E+02 -.107E+03 -.103E+03 0.299E+02 0.103E+03 -.115E+01 0.133E+01 0.327E+01 -.217E-05 -.161E-04 0.166E-04
0.624E+02 0.184E+03 0.276E+02 -.620E+02 -.181E+03 -.273E+02 -.344E+00 -.305E+01 -.310E+00 0.254E-04 -.147E-04 0.763E-05
0.158E+03 0.112E+03 0.253E+02 -.156E+03 -.110E+03 -.251E+02 -.170E+01 -.261E+01 -.250E+00 0.156E-04 0.188E-04 0.121E-04
-.149E+03 -.329E+02 -.100E+03 0.147E+03 0.334E+02 0.978E+02 0.213E+01 -.513E+00 0.265E+01 -.494E-05 -.902E-06 -.297E-04
0.648E+02 -.720E+02 -.118E+03 -.618E+02 0.727E+02 0.118E+03 -.334E+01 -.113E+01 0.105E+00 0.279E-06 0.191E-04 -.383E-04
0.513E+02 -.152E+03 -.623E+02 -.492E+02 0.151E+03 0.611E+02 -.205E+01 0.167E+01 0.118E+01 0.735E-05 -.635E-04 0.303E-04
0.898E+02 0.561E+02 -.244E-01 -.919E+02 -.578E+02 -.137E+01 0.216E+01 0.172E+01 0.143E+01 0.226E-04 -.866E-05 0.199E-04
0.121E+03 0.232E+02 -.204E+02 -.121E+03 -.260E+02 0.222E+02 0.117E+00 0.283E+01 -.178E+01 0.144E-04 -.353E-04 0.233E-04
-.100E+02 -.160E+03 0.218E+02 0.113E+02 0.162E+03 -.236E+02 -.142E+01 -.206E+01 0.175E+01 0.459E-04 -.361E-04 0.184E-05
-.505E+02 0.105E+03 0.796E+02 0.516E+02 -.105E+03 -.798E+02 -.754E+00 -.123E+00 0.516E+00 -.351E-04 0.449E-04 0.113E-04
0.223E+02 0.164E+03 -.833E+02 -.226E+02 -.166E+03 0.843E+02 0.218E+00 0.205E+01 -.116E+01 0.248E-04 0.189E-04 -.114E-03
-.621E+02 -.529E+02 -.432E+02 0.602E+02 0.565E+02 0.453E+02 0.189E+01 -.359E+01 -.233E+01 0.181E-04 -.154E-04 -.604E-04
-.430E+02 -.937E+02 -.531E+02 0.416E+02 0.932E+02 0.557E+02 0.142E+01 0.438E+00 -.265E+01 -.123E-04 -.610E-04 -.533E-05
-.213E+03 0.106E+03 0.520E+02 0.216E+03 -.108E+03 -.536E+02 -.223E+01 0.202E+01 0.137E+01 0.118E-03 0.326E-04 -.120E-03
0.459E+02 0.106E+03 0.916E+02 -.479E+02 -.107E+03 -.931E+02 0.180E+01 0.289E+00 0.137E+01 0.869E-04 -.216E-03 -.151E-03
0.657E+02 0.117E+03 -.102E+03 -.672E+02 -.117E+03 0.105E+03 0.144E+01 -.530E-01 -.246E+01 -.106E-03 -.300E-04 -.114E-03
-.767E+02 -.615E+02 0.265E+03 0.113E+03 0.580E+02 -.276E+03 -.359E+02 0.347E+01 0.106E+02 0.789E-05 -.342E-04 0.376E-04
0.897E+02 -.594E+02 -.107E+03 -.968E+02 0.570E+02 0.125E+03 0.694E+01 0.236E+01 -.178E+02 0.150E-04 -.226E-04 -.162E-04
0.708E+02 -.114E+03 0.243E+03 -.369E+02 0.105E+03 -.241E+03 -.340E+02 0.826E+01 -.187E+01 0.106E-04 -.785E-04 0.374E-04
0.240E+03 -.228E+03 -.529E+02 -.225E+03 0.261E+03 0.447E+02 -.159E+02 -.332E+02 0.828E+01 0.279E-04 -.958E-04 0.742E-04
-.249E+02 0.120E+02 0.291E+03 0.598E+01 -.398E+02 -.306E+03 0.189E+02 0.278E+02 0.157E+02 0.291E-04 -.304E-04 -.486E-04
-.225E+03 0.512E+02 -.736E+02 0.230E+03 -.502E+02 0.870E+02 -.458E+01 -.953E+00 -.133E+02 0.359E-04 0.515E-05 -.136E-03
-.877E+02 -.120E+03 0.255E+03 0.768E+02 0.872E+02 -.260E+03 0.110E+02 0.331E+02 0.549E+01 0.126E-04 -.891E-04 -.400E-04
-.313E+03 -.179E+03 -.238E+02 0.340E+03 0.165E+03 0.184E+00 -.266E+02 0.135E+02 0.236E+02 -.708E-04 -.123E-03 0.856E-05
0.741E+01 0.620E+02 -.184E+02 -.796E+01 -.634E+02 0.200E+02 0.329E+00 0.127E+01 -.157E+01 0.169E-04 0.173E-04 -.450E-04
0.102E+03 0.421E+02 -.208E+03 -.101E+03 -.576E+02 0.211E+03 -.945E+00 0.154E+02 -.364E+01 -.745E-05 0.379E-04 -.637E-04
0.166E+02 -.142E+03 0.101E+03 -.333E+02 0.145E+03 -.115E+03 0.181E+02 -.411E+01 0.131E+02 -.966E-04 0.439E-04 -.776E-04
-.499E+02 0.133E+03 0.160E+01 0.486E+02 -.133E+03 -.103E+01 0.130E+01 0.666E+00 -.319E+00 0.184E-04 -.694E-04 -.237E-03
-.782E+02 0.829E+02 -.214E+03 0.656E+02 -.881E+02 0.219E+03 0.127E+02 0.523E+01 -.507E+01 0.613E-04 -.933E-05 -.182E-03
-.761E+02 0.186E+03 0.103E+03 0.618E+02 -.188E+03 -.109E+03 0.142E+02 0.144E+01 0.631E+01 -.184E-04 -.254E-05 -.364E-04
0.451E+02 0.278E+02 -.720E+02 -.467E+02 -.305E+02 0.762E+02 0.161E+01 0.270E+01 -.422E+01 -.387E-05 0.160E-05 0.552E-05
0.103E+02 -.739E+02 -.427E+02 -.913E+01 0.788E+02 0.445E+02 -.116E+01 -.485E+01 -.178E+01 -.155E-05 -.654E-05 0.661E-05
0.464E+02 -.475E+02 0.776E+02 -.526E+02 0.510E+02 -.815E+02 0.612E+01 -.347E+01 0.392E+01 0.252E-05 -.777E-05 0.548E-05
0.278E+02 0.636E+02 -.495E+02 -.286E+02 -.659E+02 0.543E+02 0.724E+00 0.231E+01 -.482E+01 0.771E-05 -.589E-05 -.757E-06
-.348E+02 0.604E+02 0.340E+02 0.394E+02 -.623E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.694E-05 -.905E-05 0.470E-05
0.506E+02 0.584E+02 0.413E+02 -.544E+02 -.602E+02 -.446E+02 0.386E+01 0.170E+01 0.327E+01 0.501E-05 -.472E-05 0.466E-06
0.727E+02 0.143E+02 0.469E+02 -.766E+02 -.138E+02 -.506E+02 0.388E+01 -.555E+00 0.366E+01 0.244E-05 0.216E-05 -.968E-07
0.576E+02 0.405E+02 -.475E+02 -.599E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.159E-05 0.641E-05 0.856E-05
0.403E+01 0.678E+02 0.277E+02 -.796E+00 -.718E+02 -.294E+02 -.324E+01 0.394E+01 0.174E+01 0.470E-05 0.407E-05 0.921E-06
0.656E+02 -.597E+02 0.936E+02 -.702E+02 0.636E+02 -.993E+02 0.461E+01 -.396E+01 0.569E+01 0.578E-06 -.956E-05 -.191E-05
0.114E+03 0.671E+00 -.449E+02 -.122E+03 -.259E+01 0.483E+02 0.738E+01 0.190E+01 -.335E+01 -.130E-04 -.143E-04 0.221E-04
-.746E+01 -.347E+02 0.504E+02 0.843E+01 0.356E+02 -.533E+02 -.110E+01 -.891E+00 0.288E+01 0.103E-04 0.155E-05 0.838E-05
0.107E+02 -.631E+02 -.288E+02 -.107E+02 0.654E+02 0.306E+02 0.311E-01 -.242E+01 -.188E+01 0.704E-05 0.153E-05 -.372E-05
-.987E+01 0.364E+02 -.101E+02 0.114E+02 -.380E+02 0.116E+02 -.159E+01 0.179E+01 -.170E+01 -.252E-05 -.227E-05 -.110E-04
-.527E+01 0.265E+02 0.570E+02 0.542E+01 -.276E+02 -.602E+02 -.315E+00 0.894E+00 0.298E+01 0.208E-05 0.264E-05 0.637E-05
0.278E+02 0.605E+02 -.246E+01 -.297E+02 -.625E+02 0.129E+01 0.192E+01 0.203E+01 0.127E+01 0.361E-05 -.102E-04 -.184E-04
-.149E+02 0.438E+02 -.331E+02 0.173E+02 -.452E+02 0.343E+02 -.249E+01 0.142E+01 -.119E+01 0.217E-05 -.336E-05 -.256E-04
0.870E+02 -.196E+02 -.263E+02 -.937E+02 0.219E+02 0.251E+02 0.670E+01 -.229E+01 0.119E+01 -.152E-04 0.998E-05 -.529E-05
-.178E+02 -.438E+02 -.790E+02 0.212E+02 0.481E+02 0.837E+02 -.339E+01 -.427E+01 -.467E+01 0.116E-05 0.187E-04 0.255E-05
-.476E+02 -.287E+02 0.546E+02 0.521E+02 0.299E+02 -.570E+02 -.559E+01 -.105E+01 0.282E+01 -.356E-04 -.143E-05 0.681E-05
0.827E+01 -.586E+02 -.605E+02 -.815E+01 0.618E+02 0.669E+02 0.999E-02 -.307E+01 -.636E+01 -.798E-05 -.120E-04 -.414E-04
-.207E+02 -.112E+02 -.860E+02 0.199E+02 0.112E+02 0.911E+02 0.973E+00 0.172E-01 -.517E+01 -.216E-05 0.719E-05 -.177E-05
-.965E+02 0.154E+02 -.733E+01 0.102E+03 -.170E+02 0.661E+01 -.497E+01 0.178E+01 0.820E+00 -.522E-05 -.190E-05 -.998E-05
-.383E+02 -.606E+02 0.801E+02 0.413E+02 0.671E+02 -.834E+02 -.313E+01 -.654E+01 0.337E+01 -.290E-05 -.188E-04 -.225E-05
0.112E+02 -.910E+01 -.849E+02 -.112E+02 0.852E+01 0.901E+02 0.211E+00 0.680E+00 -.531E+01 -.378E-05 0.127E-04 -.228E-05
0.329E+02 0.304E+02 -.561E+00 -.356E+02 -.346E+02 -.129E+01 0.210E+01 0.437E+01 0.210E+01 -.177E-05 0.466E-06 -.136E-04
0.433E+02 -.638E+02 -.725E+01 -.462E+02 0.681E+02 0.585E+01 0.276E+01 -.438E+01 0.146E+01 -.159E-05 0.170E-05 -.341E-05
0.107E+02 -.825E+02 0.142E+02 -.109E+02 0.874E+02 -.163E+02 0.174E+00 -.492E+01 0.213E+01 -.412E-06 -.152E-04 0.625E-05
0.360E+01 -.365E+02 -.734E+02 -.337E+01 0.371E+02 0.788E+02 -.220E+00 -.577E+00 -.532E+01 0.481E-06 -.103E-04 0.229E-04
0.616E+02 -.162E+02 0.524E-01 -.663E+02 0.139E+02 -.117E+01 0.476E+01 0.230E+01 0.110E+01 -.340E-05 -.156E-04 0.381E-05
-.359E+02 -.890E+02 0.876E+02 0.379E+02 0.952E+02 -.927E+02 -.202E+01 -.625E+01 0.507E+01 0.165E-05 -.150E-04 -.161E-04
-.376E+02 -.900E+02 -.721E+02 0.379E+02 0.960E+02 0.780E+02 -.287E+00 -.595E+01 -.580E+01 -.836E-05 -.712E-05 0.222E-04
-.479E+02 0.152E+02 0.522E+02 0.486E+02 -.153E+02 -.550E+02 -.692E+00 0.130E+00 0.295E+01 0.826E-05 -.141E-04 -.535E-05
-.731E+02 0.263E+02 -.191E+02 0.756E+02 -.272E+02 0.208E+02 -.246E+01 0.817E+00 -.172E+01 0.156E-04 -.827E-05 -.314E-04
0.357E+02 0.464E+02 0.868E+00 -.383E+02 -.477E+02 0.112E+00 0.263E+01 0.133E+01 -.981E+00 0.183E-04 -.130E-04 -.221E-04
0.496E+01 0.252E+01 0.540E+02 -.549E+01 -.795E+00 -.564E+02 0.543E+00 -.178E+01 0.246E+01 0.165E-04 -.279E-04 0.765E-05
0.326E+02 -.134E+01 -.308E+02 -.350E+02 0.338E+01 0.310E+02 0.233E+01 -.202E+01 -.249E+00 -.155E-04 0.597E-05 -.328E-04
0.164E+02 0.590E+02 -.256E+02 -.175E+02 -.618E+02 0.260E+02 0.110E+01 0.284E+01 -.380E+00 -.826E-05 -.218E-04 -.394E-04
-.292E+02 -.571E+02 -.570E+02 0.304E+02 0.639E+02 0.588E+02 -.121E+01 -.685E+01 -.176E+01 0.127E-04 0.559E-04 -.585E-05
-.771E+02 0.578E+02 -.462E+02 0.827E+02 -.619E+02 0.478E+02 -.563E+01 0.413E+01 -.158E+01 0.523E-04 -.355E-04 -.162E-04
-.716E+02 0.118E+02 0.649E+02 0.768E+02 -.102E+02 -.697E+02 -.519E+01 -.158E+01 0.475E+01 -.694E-04 -.114E-04 0.731E-04
-.363E+02 0.839E+02 -.327E+02 0.382E+02 -.894E+02 0.371E+02 -.198E+01 0.541E+01 -.434E+01 -.284E-04 0.874E-04 -.611E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.519E+02 -.329E+02 -.277E-12 -.313E-12 0.213E-12 -.308E+02 0.519E+02 0.328E+02 0.215E-03 -.898E-03 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.56858 10.52505 4.98320 -0.020658 -0.004166 -0.014172
8.12987 7.91849 4.25632 -0.010711 -0.007043 -0.012387
4.22448 9.09989 3.50433 -0.014254 -0.011093 -0.013194
19.34404 12.82120 7.20472 0.148663 -0.021528 0.039702
16.56565 11.68069 7.44154 -0.378349 -0.482292 -0.210881
17.73946 15.53275 7.20277 0.049015 -0.033204 -0.009917
8.18178 9.78270 4.35498 0.051429 0.019672 0.037189
5.16925 10.69471 3.77058 0.006870 -0.014970 -0.004421
10.91757 10.76975 5.49120 -0.090794 0.025344 -0.064441
13.49398 9.43865 5.38168 0.313482 0.351970 0.324857
11.34672 8.41228 7.37843 -0.005640 -0.075352 -0.182576
18.17150 11.54937 6.55387 -0.015461 0.007848 -0.239193
19.18233 14.54078 6.52506 0.029929 -0.030964 0.013476
18.96906 8.45557 6.43799 0.070834 -0.037484 -0.177785
17.01855 6.43250 5.37877 -0.135287 0.015214 -0.194802
16.86251 7.35247 8.30716 -0.005034 -0.137251 -0.150459
8.56139 10.43135 2.88234 0.001322 -0.017678 -0.003698
9.36963 10.20590 5.42439 -0.155677 0.001276 0.005115
5.90240 11.22058 2.35875 0.000552 -0.014000 0.026229
4.10679 11.91025 4.18300 -0.007533 0.038482 -0.011420
17.92778 11.70306 4.91439 0.041761 0.021605 0.171088
18.69237 10.01956 6.84744 0.142401 0.017464 0.079775
19.03649 14.31001 4.87144 0.040011 0.051989 0.011534
20.60086 15.37799 6.75621 0.045392 0.145675 -0.035589
11.92470 9.47995 6.10837 -0.217357 -0.109449 -0.029814
10.48063 9.17600 8.65925 -0.014891 0.020310 -0.031640
13.88193 11.14758 5.28891 1.472749 -0.371592 -0.330329
17.60009 7.41773 6.70023 0.055362 0.148451 0.252960
17.92950 7.72676 9.59490 0.134405 0.049998 0.126585
18.05773 5.17389 4.80597 -0.038006 0.067395 0.018125
6.22250 9.95230 5.86059 -0.006085 0.002564 0.004163
6.80945 11.54045 5.34519 -0.000812 -0.001769 -0.003944
7.80143 10.84772 2.42551 -0.017230 0.005224 -0.016652
7.97387 7.45603 5.24192 -0.006153 0.002001 0.017355
9.08104 7.53685 3.85479 -0.000609 0.007629 -0.001977
7.32661 7.57920 3.58436 0.001516 -0.012908 -0.000532
3.42845 9.22456 2.75359 0.007789 -0.005543 0.005828
3.75729 8.74730 4.43804 0.005540 0.008875 -0.011090
4.89468 8.30102 3.15167 -0.007225 0.007497 -0.000055
5.34483 11.67467 1.70841 -0.022788 0.018315 -0.020601
3.25578 11.65993 4.57095 -0.033581 -0.016818 0.017682
11.40892 11.16359 4.14596 -0.133488 -0.020469 -0.034435
10.90427 11.94386 6.41770 0.018258 -0.047090 -0.018516
14.32503 8.51707 6.24905 -0.038305 0.185082 -0.188558
13.62850 8.99682 3.97106 -0.166947 -0.213041 -0.146916
10.40663 7.42270 6.77007 0.011323 -0.001796 0.101892
12.54888 7.73910 7.95281 -0.050166 0.026892 -0.004174
9.53592 9.51323 8.48438 0.005193 -0.010218 0.008850
10.96251 9.79255 9.30975 0.011443 -0.003869 0.009048
14.82222 11.31399 4.83555 -1.106359 0.075173 0.441482
13.89741 11.57962 6.21521 0.126418 0.138419 -0.010603
19.13935 12.82473 8.28954 0.253087 0.081307 0.021848
20.37084 12.46278 7.03122 0.125972 0.157198 0.098626
18.32151 12.51354 4.52380 -0.088417 -0.047713 0.107334
16.53866 11.54789 8.53498 0.203532 0.093896 -0.160798
16.11991 10.77213 6.99111 -0.620118 0.240092 0.250170
16.00083 12.57469 7.14337 -0.120360 -0.094356 0.060629
17.71671 16.54161 6.76024 0.011862 -0.018944 0.004351
17.79984 15.64723 8.29680 0.012775 -0.005754 -0.010028
16.77466 15.05466 6.97527 0.029509 -0.023936 -0.007711
19.27417 15.05631 4.29857 -0.009573 0.001877 -0.020255
20.60550 16.06639 7.43768 0.023803 0.046652 0.003029
19.30612 8.36240 4.97801 -0.004462 -0.031293 0.091995
20.14441 8.05404 7.25773 0.028865 -0.087146 0.015437
15.76322 5.79562 5.87145 0.015982 -0.005933 -0.001156
16.76963 7.29545 4.18420 0.015048 -0.048145 0.052437
15.75254 8.34010 8.42360 -0.008247 0.016902 -0.024058
16.34527 5.96006 8.47941 0.027332 0.052928 -0.008668
18.11036 8.69938 9.83398 0.001936 -0.064477 0.002109
18.73694 7.14477 9.80819 -0.038617 0.042621 -0.017197
18.79951 5.40127 4.14915 0.031014 0.008166 -0.038106
18.34649 4.42103 5.42408 0.016822 -0.072723 0.041847
-----------------------------------------------------------------------------------
total drift: -0.023807 -0.014446 -0.029316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1128376682 eV
energy without entropy= -383.1642853934 energy(sigma->0) = -383.12998691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.193
5 0.673 1.514 0.017 2.204
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.672 0.960 0.319 1.951
9 0.679 0.962 0.268 1.909
10 0.683 0.983 0.233 1.900
11 0.679 0.980 0.234 1.893
12 0.669 0.978 0.347 1.993
13 0.672 0.960 0.319 1.951
14 0.673 0.965 0.276 1.914
15 0.679 0.981 0.237 1.897
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.201
21 1.243 2.944 0.010 4.198
22 1.233 2.983 0.004 4.221
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.201
25 0.974 2.200 0.006 3.180
26 0.964 2.233 0.014 3.211
27 0.980 2.182 0.015 3.178
28 0.975 2.193 0.006 3.174
29 0.960 2.243 0.014 3.218
30 0.965 2.232 0.014 3.211
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 0.161
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 0.152
44 0.149 0.001 0.000 0.150
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.152 0.003 0.000 0.155
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
64 0.153 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 0.153
68 0.151 0.001 0.000 0.152
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 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.77 3.04 91.93
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 724.489
User time (sec): 644.107
System time (sec): 80.382
Elapsed time (sec): 725.970
Maximum memory used (kb): 1304904.
Average memory used (kb): N/A
Minor page faults: 362138
Major page faults: 0
Voluntary context switches: 14151