iterations/neb0_image03_iter4_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:05:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.215 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207669950 0.528224660 0.314034740
0.259630400 0.398072050 0.265166460
0.129436550 0.457022470 0.215274220
0.652522910 0.637568860 0.498668920
0.555954060 0.579859360 0.499875670
0.602588000 0.774683240 0.498527050
0.261599460 0.491252670 0.272193700
0.160972970 0.536739270 0.233031920
0.353065290 0.540463930 0.348274090
0.442228460 0.475998170 0.348986430
0.367420120 0.423336580 0.472679770
0.613044200 0.573742170 0.450760210
0.650178690 0.724237580 0.453828990
0.643334800 0.421121320 0.447137750
0.578435910 0.319716340 0.376734320
0.573352300 0.365635980 0.571749120
0.274219910 0.524438540 0.174430150
0.301580300 0.511522670 0.343183510
0.185478640 0.562540300 0.138752320
0.125626750 0.597903440 0.259913540
0.610740140 0.582012390 0.341079970
0.632726440 0.499010830 0.475015580
0.645855870 0.713477090 0.343332910
0.697783620 0.765573650 0.469480560
0.387816930 0.477534080 0.389878690
0.338308980 0.461169040 0.558095970
0.464172350 0.555675240 0.355158720
0.598011300 0.368942360 0.465265470
0.608546280 0.384398410 0.658709370
0.613490600 0.257030700 0.339470500
0.196060450 0.499629500 0.372515230
0.215496350 0.579059840 0.338216540
0.248663850 0.544458360 0.143685850
0.254484010 0.375114610 0.331039950
0.291363940 0.379070290 0.238383860
0.232867330 0.380964770 0.220472110
0.102919990 0.463189200 0.165228110
0.113904280 0.439255920 0.277456290
0.151849710 0.417216240 0.191652790
0.166993350 0.585647590 0.095531940
0.097250810 0.585533260 0.285998620
0.369453430 0.560419770 0.258351150
0.351928270 0.599299060 0.409315740
0.466262330 0.423582760 0.401651170
0.444352300 0.458671690 0.252253860
0.335938760 0.374175960 0.432420900
0.406887800 0.389101360 0.511989440
0.306681880 0.477635730 0.547154940
0.354315500 0.491533670 0.602099590
0.487082860 0.570652800 0.309212350
0.470019270 0.577874050 0.415115250
0.648386540 0.639124330 0.571752460
0.686580150 0.618778650 0.486214910
0.623067190 0.624398860 0.319277990
0.556111100 0.569931370 0.571931670
0.533911850 0.542938840 0.468044380
0.541511300 0.629869960 0.488960880
0.601830820 0.825106880 0.469145460
0.604641600 0.780198880 0.571463940
0.570512910 0.750508810 0.483324820
0.653888930 0.750869010 0.305387460
0.698128890 0.800627290 0.514094630
0.654888120 0.416064320 0.350384490
0.682526980 0.400741710 0.501918300
0.536684830 0.287711050 0.409606730
0.570289900 0.362586390 0.297144570
0.536157150 0.415024570 0.577932510
0.556133570 0.296218210 0.583448640
0.615129490 0.432977050 0.673643810
0.635566170 0.355280070 0.671792210
0.638116460 0.268091640 0.295201810
0.623045270 0.219265210 0.380700110
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)
0.20766995 0.52822466 0.31403474
0.25963040 0.39807205 0.26516646
0.12943655 0.45702247 0.21527422
0.65252291 0.63756886 0.49866892
0.55595406 0.57985936 0.49987567
0.60258800 0.77468324 0.49852705
0.26159946 0.49125267 0.27219370
0.16097297 0.53673927 0.23303192
0.35306529 0.54046393 0.34827409
0.44222846 0.47599817 0.34898643
0.36742012 0.42333658 0.47267977
0.61304420 0.57374217 0.45076021
0.65017869 0.72423758 0.45382899
0.64333480 0.42112132 0.44713775
0.57843591 0.31971634 0.37673432
0.57335230 0.36563598 0.57174912
0.27421991 0.52443854 0.17443015
0.30158030 0.51152267 0.34318351
0.18547864 0.56254030 0.13875232
0.12562675 0.59790344 0.25991354
0.61074014 0.58201239 0.34107997
0.63272644 0.49901083 0.47501558
0.64585587 0.71347709 0.34333291
0.69778362 0.76557365 0.46948056
0.38781693 0.47753408 0.38987869
0.33830898 0.46116904 0.55809597
0.46417235 0.55567524 0.35515872
0.59801130 0.36894236 0.46526547
0.60854628 0.38439841 0.65870937
0.61349060 0.25703070 0.33947050
0.19606045 0.49962950 0.37251523
0.21549635 0.57905984 0.33821654
0.24866385 0.54445836 0.14368585
0.25448401 0.37511461 0.33103995
0.29136394 0.37907029 0.23838386
0.23286733 0.38096477 0.22047211
0.10291999 0.46318920 0.16522811
0.11390428 0.43925592 0.27745629
0.15184971 0.41721624 0.19165279
0.16699335 0.58564759 0.09553194
0.09725081 0.58553326 0.28599862
0.36945343 0.56041977 0.25835115
0.35192827 0.59929906 0.40931574
0.46626233 0.42358276 0.40165117
0.44435230 0.45867169 0.25225386
0.33593876 0.37417596 0.43242090
0.40688780 0.38910136 0.51198944
0.30668188 0.47763573 0.54715494
0.35431550 0.49153367 0.60209959
0.48708286 0.57065280 0.30921235
0.47001927 0.57787405 0.41511525
0.64838654 0.63912433 0.57175246
0.68658015 0.61877865 0.48621491
0.62306719 0.62439886 0.31927799
0.55611110 0.56993137 0.57193167
0.53391185 0.54293884 0.46804438
0.54151130 0.62986996 0.48896088
0.60183082 0.82510688 0.46914546
0.60464160 0.78019888 0.57146394
0.57051291 0.75050881 0.48332482
0.65388893 0.75086901 0.30538746
0.69812889 0.80062729 0.51409463
0.65488812 0.41606432 0.35038449
0.68252698 0.40074171 0.50191830
0.53668483 0.28771105 0.40960673
0.57028990 0.36258639 0.29714457
0.53615715 0.41502457 0.57793251
0.55613357 0.29621821 0.58344864
0.61512949 0.43297705 0.67364381
0.63556617 0.35528007 0.67179221
0.63811646 0.26809164 0.29520181
0.62304527 0.21926521 0.38070011
position of ions in cartesian coordinates (Angst):
6.23009850 10.56449320 4.71052110
7.78891200 7.96144100 3.97749690
3.88309650 9.14044940 3.22911330
19.57568730 12.75137720 7.48003380
16.67862180 11.59718720 7.49813505
18.07764000 15.49366480 7.47790575
7.84798380 9.82505340 4.08290550
4.82918910 10.73478540 3.49547880
10.59195870 10.80927860 5.22411135
13.26685380 9.51996340 5.23479645
11.02260360 8.46673160 7.09019655
18.39132600 11.47484340 6.76140315
19.50536070 14.48475160 6.80743485
19.30004400 8.42242640 6.70706625
17.35307730 6.39432680 5.65101480
17.20056900 7.31271960 8.57623680
8.22659730 10.48877080 2.61645225
9.04740900 10.23045340 5.14775265
5.56435920 11.25080600 2.08128480
3.76880250 11.95806880 3.89870310
18.32220420 11.64024780 5.11619955
18.98179320 9.98021660 7.12523370
19.37567610 14.26954180 5.14999365
20.93350860 15.31147300 7.04220840
11.63450790 9.55068160 5.84818035
10.14926940 9.22338080 8.37143955
13.92517050 11.11350480 5.32738080
17.94033900 7.37884720 6.97898205
18.25638840 7.68796820 9.88064055
18.40471800 5.14061400 5.09205750
5.88181350 9.99259000 5.58772845
6.46489050 11.58119680 5.07324810
7.45991550 10.88916720 2.15528775
7.63452030 7.50229220 4.96559925
8.74091820 7.58140580 3.57575790
6.98601990 7.61929540 3.30708165
3.08759970 9.26378400 2.47842165
3.41712840 8.78511840 4.16184435
4.55549130 8.34432480 2.87479185
5.00980050 11.71295180 1.43297910
2.91752430 11.71066520 4.28997930
11.08360290 11.20839540 3.87526725
10.55784810 11.98598120 6.13973610
13.98786990 8.47165520 6.02476755
13.33056900 9.17343380 3.78380790
10.07816280 7.48351920 6.48631350
12.20663400 7.78202720 7.67984160
9.20045640 9.55271460 8.20732410
10.62946500 9.83067340 9.03149385
14.61248580 11.41305600 4.63818525
14.10057810 11.55748100 6.22672875
19.45159620 12.78248660 8.57628690
20.59740450 12.37557300 7.29322365
18.69201570 12.48797720 4.78916985
16.68333300 11.39862740 8.57897505
16.01735550 10.85877680 7.02066570
16.24533900 12.59739920 7.33441320
18.05492460 16.50213760 7.03718190
18.13924800 15.60397760 8.57195910
17.11538730 15.01017620 7.24987230
19.61666790 15.01738020 4.58081190
20.94386670 16.01254580 7.71141945
19.64664360 8.32128640 5.25576735
20.47580940 8.01483420 7.52877450
16.10054490 5.75422100 6.14410095
17.10869700 7.25172780 4.45716855
16.08471450 8.30049140 8.66898765
16.68400710 5.92436420 8.75172960
18.45388470 8.65954100 10.10465715
19.06698510 7.10560140 10.07688315
19.14349380 5.36183280 4.42802715
18.69135810 4.38530420 5.71050165
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1423 (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) : 0.1448773E+04 (-0.4419436E+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 = 14193.79904609
-Hartree energ DENC = -19712.15162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84383324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00193354
eigenvalues EBANDS = -1102.57061389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.77252699 eV
energy without entropy = 1448.77059346 energy(sigma->0) = 1448.77188248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224026E+04 (-0.1148263E+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 = 14193.79904609
-Hartree energ DENC = -19712.15162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84383324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03392116
eigenvalues EBANDS = -2326.62830447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.74682403 eV
energy without entropy = 224.71290287 energy(sigma->0) = 224.73551698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871720E+03 (-0.5835054E+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 = 14193.79904609
-Hartree energ DENC = -19712.15162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84383324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02553357
eigenvalues EBANDS = -2913.79189461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42515369 eV
energy without entropy = -362.45068727 energy(sigma->0) = -362.43366489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094900E+02 (-0.7071648E+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 = 14193.79904609
-Hartree energ DENC = -19712.15162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84383324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927093
eigenvalues EBANDS = -2984.75463119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37415291 eV
energy without entropy = -433.41342384 energy(sigma->0) = -433.38724322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590970E+01 (-0.1588252E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2851510 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -19712.15162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84383324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946636
eigenvalues EBANDS = -2986.34579673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96512302 eV
energy without entropy = -435.00458938 energy(sigma->0) = -434.97827848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4591747E+02 (-0.1479043E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3925545 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20140.66313130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13862120
PAW double counting = 10121.06306349 -9975.56994540
entropy T*S EENTRO = 0.04964195
eigenvalues EBANDS = -2532.10665110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04764946 eV
energy without entropy = -389.09729142 energy(sigma->0) = -389.06419678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444097E+01 (-0.1370814E+01)
number of electron 183.9999979 magnetization
augmentation part 6.0993594 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20283.68800242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34722685
PAW double counting = 15015.43500580 -14870.66337151
entropy T*S EENTRO = 0.02783717
eigenvalues EBANDS = -2393.10299971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60355213 eV
energy without entropy = -385.63138930 energy(sigma->0) = -385.61283118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468991E+01 (-0.2112276E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1959988 magnetization
Broyden mixing:
rms(total) = 0.43365E+00 rms(broyden)= 0.43357E+00
rms(prec ) = 0.45310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2727 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20356.65096465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30935259
PAW double counting = 17227.93188076 -17083.36885414
entropy T*S EENTRO = 0.04103681
eigenvalues EBANDS = -2322.43776455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13456149 eV
energy without entropy = -384.17559830 energy(sigma->0) = -384.14824043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5405372E+00 (-0.1673965E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1676471 magnetization
Broyden mixing:
rms(total) = 0.13923E+00 rms(broyden)= 0.13906E+00
rms(prec ) = 0.15805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.2832 1.0999 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20439.55202519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50950777
PAW double counting = 18917.68809402 -18773.43463106
entropy T*S EENTRO = 0.02575737
eigenvalues EBANDS = -2242.87147894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59402434 eV
energy without entropy = -383.61978171 energy(sigma->0) = -383.60261013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6283784E-01 (-0.3902654E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1604685 magnetization
Broyden mixing:
rms(total) = 0.10341E+00 rms(broyden)= 0.10322E+00
rms(prec ) = 0.12024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.3108 1.0887 1.0335 0.7709 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20455.74048254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91586826
PAW double counting = 18970.79053360 -18826.50603060
entropy T*S EENTRO = 0.03096969
eigenvalues EBANDS = -2227.06279659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53118649 eV
energy without entropy = -383.56215618 energy(sigma->0) = -383.54150972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3227773E-01 (-0.1877479E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1556434 magnetization
Broyden mixing:
rms(total) = 0.94388E-01 rms(broyden)= 0.94214E-01
rms(prec ) = 0.11177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.2527 1.3270 1.1064 1.1064 0.9149 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20465.36284680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14328515
PAW double counting = 19002.56984087 -18858.26264886
entropy T*S EENTRO = 0.04190939
eigenvalues EBANDS = -2217.66920020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49890876 eV
energy without entropy = -383.54081815 energy(sigma->0) = -383.51287856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1835353E-01 (-0.2486691E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1585785 magnetization
Broyden mixing:
rms(total) = 0.89554E-01 rms(broyden)= 0.89299E-01
rms(prec ) = 0.10259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
2.0651 1.8852 1.0622 1.0622 0.7503 0.7503 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20480.59825578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37744917
PAW double counting = 18987.55356885 -18843.18879571
entropy T*S EENTRO = 0.04317936
eigenvalues EBANDS = -2202.70845282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48055523 eV
energy without entropy = -383.52373459 energy(sigma->0) = -383.49494835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1533353E-01 (-0.1692253E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1540263 magnetization
Broyden mixing:
rms(total) = 0.72872E-01 rms(broyden)= 0.72593E-01
rms(prec ) = 0.85742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.1148 2.1148 1.0852 1.0852 0.7934 0.7934 0.4265 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20490.12932999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54869596
PAW double counting = 18975.37582142 -18830.98860576
entropy T*S EENTRO = 0.04504141
eigenvalues EBANDS = -2193.35759644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46522170 eV
energy without entropy = -383.51026311 energy(sigma->0) = -383.48023550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1339068E-01 (-0.7269735E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1528725 magnetization
Broyden mixing:
rms(total) = 0.46672E-01 rms(broyden)= 0.46519E-01
rms(prec ) = 0.56927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
2.5385 2.5385 1.0877 1.0877 0.9561 0.9561 0.8057 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20501.20335370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72984503
PAW double counting = 18968.85688620 -18824.44547125
entropy T*S EENTRO = 0.04390431
eigenvalues EBANDS = -2182.47439331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45183102 eV
energy without entropy = -383.49573533 energy(sigma->0) = -383.46646579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3298063E-02 (-0.1548231E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1502741 magnetization
Broyden mixing:
rms(total) = 0.35894E-01 rms(broyden)= 0.35712E-01
rms(prec ) = 0.43094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.7904 2.6781 1.1206 1.1206 1.0347 0.9255 0.9255 0.4766 0.4467 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20518.66381853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98329718
PAW double counting = 18948.35193901 -18803.90563005
entropy T*S EENTRO = 0.04403357
eigenvalues EBANDS = -2165.29910581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44853296 eV
energy without entropy = -383.49256652 energy(sigma->0) = -383.46321081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3396073E-02 (-0.1705492E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1497909 magnetization
Broyden mixing:
rms(total) = 0.20370E-01 rms(broyden)= 0.20303E-01
rms(prec ) = 0.26005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
3.3051 2.5300 0.9688 0.9688 1.1229 1.1229 0.9759 0.7807 0.6401 0.4271
0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20526.47506980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07498974
PAW double counting = 18935.61349148 -18791.15842584
entropy T*S EENTRO = 0.04462490
eigenvalues EBANDS = -2157.59229121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45192903 eV
energy without entropy = -383.49655393 energy(sigma->0) = -383.46680400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6687336E-02 (-0.2926517E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1487003 magnetization
Broyden mixing:
rms(total) = 0.16000E-01 rms(broyden)= 0.15977E-01
rms(prec ) = 0.20276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
3.8001 2.4808 1.4984 1.0179 1.0179 1.1537 1.1537 0.8699 0.8699 0.4618
0.4618 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20533.38525701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13565695
PAW double counting = 18921.97530974 -18777.51394900
entropy T*S EENTRO = 0.04563920
eigenvalues EBANDS = -2150.75676793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45861637 eV
energy without entropy = -383.50425556 energy(sigma->0) = -383.47382943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1126942E-01 (-0.3380210E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1477425 magnetization
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10868E-01
rms(prec ) = 0.13649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
4.0801 2.4936 1.8533 1.0447 1.0447 1.1740 1.0288 0.9647 0.8157 0.8157
0.4579 0.4579 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20541.38708736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19134473
PAW double counting = 18912.05963323 -18767.59704446
entropy T*S EENTRO = 0.04800887
eigenvalues EBANDS = -2142.82549248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46988578 eV
energy without entropy = -383.51789465 energy(sigma->0) = -383.48588874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7309839E-02 (-0.2354853E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1481530 magnetization
Broyden mixing:
rms(total) = 0.10086E-01 rms(broyden)= 0.10065E-01
rms(prec ) = 0.12357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
4.0765 2.4917 1.8497 1.0427 1.0427 1.1720 1.0502 0.9360 0.8290 0.8290
0.4584 0.4584 0.4478 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20544.85291256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19805568
PAW double counting = 18908.67157299 -18764.20815484
entropy T*S EENTRO = 0.05043455
eigenvalues EBANDS = -2139.37694314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47719562 eV
energy without entropy = -383.52763018 energy(sigma->0) = -383.49400714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1250698E-02 (-0.8120109E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483052 magnetization
Broyden mixing:
rms(total) = 0.10450E-01 rms(broyden)= 0.10446E-01
rms(prec ) = 0.12637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
4.2285 2.5054 2.0036 0.9988 0.9988 1.1716 1.0225 1.0225 0.8351 0.8351
0.4584 0.4584 0.4479 0.6274 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20545.12997386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19704693
PAW double counting = 18909.65545143 -18765.19213153
entropy T*S EENTRO = 0.05083867
eigenvalues EBANDS = -2139.10042966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47844632 eV
energy without entropy = -383.52928499 energy(sigma->0) = -383.49539254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6539333E-03 (-0.1494559E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1482769 magnetization
Broyden mixing:
rms(total) = 0.12613E-01 rms(broyden)= 0.12610E-01
rms(prec ) = 0.14967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
4.2676 2.5060 2.0516 0.7584 1.0110 1.0110 1.1640 1.0308 1.0308 0.8292
0.8292 0.4586 0.4586 0.4496 0.5817 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20545.78425721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20143365
PAW double counting = 18910.45652218 -18765.99307123
entropy T*S EENTRO = 0.05109307
eigenvalues EBANDS = -2138.45157240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47910025 eV
energy without entropy = -383.53019332 energy(sigma->0) = -383.49613128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8070485E-05 (-0.3551847E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1482769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.79904609
-Hartree energ DENC = -20545.78481386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20142124
PAW double counting = 18910.53217076 -18766.06872200
entropy T*S EENTRO = 0.05109888
eigenvalues EBANDS = -2138.45099888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47909218 eV
energy without entropy = -383.53019106 energy(sigma->0) = -383.49612514
--------------------------------------------------------------------------------------------------------
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 -57.6076 2 -57.4487 3 -57.9873 4 -57.6831 5 -57.6007
6 -58.0483 7 -93.0917 8 -93.5442 9 -93.0725 10 -92.8103
11 -92.7950 12 -93.2134 13 -93.6056 14 -93.1719 15 -92.8492
16 -92.8497 17 -79.3920 18 -79.7346 19 -80.4536 20 -80.2641
21 -79.5381 22 -79.8519 23 -80.5254 24 -80.3267 25 -71.9866
26 -72.2348 27 -72.2812 28 -71.9744 29 -72.2256 30 -72.3638
31 -41.7249 32 -41.6295 33 -43.4365 34 -41.2440 35 -41.1976
36 -41.3070 37 -41.7852 38 -41.8185 39 -41.7531 40 -44.7778
41 -44.7092 42 -39.7727 43 -39.7517 44 -39.7211 45 -39.7841
46 -39.7455 47 -39.8244 48 -42.9376 49 -42.9577 50 -42.9285
51 -42.9847 52 -41.8006 53 -41.7152 54 -43.5696 55 -41.4297
56 -41.3609 57 -41.5012 58 -41.8430 59 -41.8714 60 -41.8187
61 -44.8525 62 -44.7669 63 -39.9502 64 -39.8870 65 -39.8757
66 -39.8537 67 -39.7941 68 -39.8544 69 -43.0127 70 -43.0136
71 -43.0478 72 -43.0707
E-fermi : -5.2069 XC(G=0): -1.1993 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0903 2.00000
2 -25.0281 2.00000
3 -24.5437 2.00000
4 -24.4701 2.00000
5 -24.1937 2.00000
6 -24.0850 2.00000
7 -23.6843 2.00000
8 -23.5531 2.00000
9 -20.5579 2.00000
10 -20.5298 2.00000
11 -20.3957 2.00000
12 -20.3398 2.00000
13 -19.5910 2.00000
14 -19.5524 2.00000
15 -17.3252 2.00000
16 -17.2491 2.00000
17 -16.8381 2.00000
18 -16.7223 2.00000
19 -16.4370 2.00000
20 -16.2992 2.00000
21 -13.7467 2.00000
22 -13.6138 2.00000
23 -13.4051 2.00000
24 -13.2498 2.00000
25 -12.8273 2.00000
26 -12.8087 2.00000
27 -12.5921 2.00000
28 -12.5314 2.00000
29 -12.2997 2.00000
30 -12.1571 2.00000
31 -11.7431 2.00000
32 -11.6458 2.00000
33 -11.4664 2.00000
34 -11.3979 2.00000
35 -11.3767 2.00000
36 -11.3281 2.00000
37 -10.6032 2.00000
38 -10.5353 2.00000
39 -10.2769 2.00000
40 -10.1953 2.00000
41 -10.0407 2.00000
42 -9.9442 2.00000
43 -9.8795 2.00000
44 -9.8033 2.00000
45 -9.6935 2.00000
46 -9.6658 2.00000
47 -9.5742 2.00000
48 -9.5301 2.00000
49 -9.4766 2.00000
50 -9.4113 2.00000
51 -9.3137 2.00000
52 -9.2203 2.00000
53 -9.1857 2.00000
54 -9.1331 2.00000
55 -9.1073 2.00000
56 -8.9651 2.00000
57 -8.8368 2.00000
58 -8.7395 2.00000
59 -8.6755 2.00000
60 -8.6638 2.00000
61 -8.5038 2.00000
62 -8.4686 2.00000
63 -8.2609 2.00000
64 -8.2099 2.00000
65 -8.1396 2.00000
66 -8.0927 2.00000
67 -7.9645 2.00000
68 -7.9477 2.00000
69 -7.8885 2.00000
70 -7.8113 2.00000
71 -7.5697 2.00000
72 -7.4863 2.00000
73 -7.4614 2.00000
74 -7.3714 2.00000
75 -7.2358 2.00000
76 -7.1380 2.00000
77 -7.0922 2.00000
78 -7.0641 2.00000
79 -6.9092 2.00000
80 -6.8750 2.00000
81 -6.8041 2.00000
82 -6.7518 2.00000
83 -6.7439 2.00000
84 -6.5878 2.00000
85 -6.1337 2.00000
86 -6.0844 2.00000
87 -5.9750 2.00000
88 -5.9140 2.00001
89 -5.4667 2.06939
90 -5.4130 2.05599
91 -5.3695 1.98665
92 -5.3383 1.88796
93 -0.8443 -0.00000
94 -0.7541 -0.00000
95 -0.3809 -0.00000
96 -0.3489 -0.00000
97 -0.2315 -0.00000
98 -0.1020 -0.00000
99 -0.0578 -0.00000
100 -0.0356 -0.00000
101 0.0973 -0.00000
102 0.1340 0.00000
103 0.2077 0.00000
104 0.2647 0.00000
105 0.3131 0.00000
106 0.3406 0.00000
107 0.3621 0.00000
108 0.3961 0.00000
109 0.4582 0.00000
110 0.5017 0.00000
111 0.5220 0.00000
112 0.5593 0.00000
113 0.5844 0.00000
114 0.6072 0.00000
115 0.6475 0.00000
116 0.6649 0.00000
117 0.6934 0.00000
118 0.7067 0.00000
119 0.7249 0.00000
120 0.7338 0.00000
121 0.7951 0.00000
122 0.8070 0.00000
123 0.8470 0.00000
124 0.8621 0.00000
125 0.8943 0.00000
126 0.9375 0.00000
127 0.9763 0.00000
128 0.9866 0.00000
129 1.0262 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.002 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.318 0.001 -0.003 8.449 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.437
-0.004 -0.006 8.449 -0.003 0.005 -18.668 0.005 -0.009
-0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.659 0.003
0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.646
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.102 0.203 -0.039 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.89652 3840.73580 5329.15385 626.41794 -454.67168 1363.59489
Hartree 7006.07990 5975.35351 7570.05428 526.39973 -382.11735 1315.14815
E(xc) -723.81607 -724.08073 -723.88412 0.27491 -0.29738 -0.07954
Local -14021.58767-11805.20331-14866.38436 -1144.85758 815.05338 -2680.53244
n-local -65.32568 -62.97312 -64.69187 0.03568 -0.28130 -1.27235
augment 10.97004 10.20684 10.07477 -0.36732 1.46507 -0.05731
Kinetic 2746.19367 2742.18866 2721.79563 -7.69422 20.79625 3.31812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8265380 -11.0096206 -11.1190866 0.2091448 -0.0530219 0.1195168
in kB -1.9273371 -1.9599294 -1.9794165 0.0372319 -0.0094390 0.0212763
external PRESSURE = -1.9555610 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
-----------------------------------------------------------------------------------------------
0.963E+02 -.308E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.266E-01 -.438E-02 0.180E-01
0.551E+02 0.183E+03 0.277E+02 -.548E+02 -.180E+03 -.274E+02 -.303E+00 -.302E+01 -.265E+00 0.289E-01 0.913E-02 0.203E-01
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.164E+01 -.259E+01 -.248E+00 0.365E-02 -.647E-02 0.285E-02
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.191E+00 0.259E+01 -.550E-02 0.454E-01 -.878E-02
0.775E+02 -.575E+02 -.909E+02 -.746E+02 0.569E+02 0.897E+02 -.281E+01 0.654E+00 0.129E+01 -.641E-01 0.519E-01 -.313E-01
0.541E+02 -.149E+03 -.633E+02 -.519E+02 0.148E+03 0.620E+02 -.220E+01 0.165E+01 0.125E+01 -.257E-01 0.260E-01 0.477E-02
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0.866E+01 -.737E+02 -.428E+02 -.753E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.545E-02 -.251E-02 0.532E-02
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0.761E+01 -.626E+02 -.270E+02 -.767E+01 0.651E+02 0.289E+02 0.611E-01 -.245E+01 -.190E+01 0.425E-02 -.195E-01 0.442E-02
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0.257E+02 0.598E+02 -.158E+01 -.276E+02 -.619E+02 0.323E+00 0.195E+01 0.205E+01 0.125E+01 0.520E-02 0.248E-01 0.121E-01
-.171E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.332E-01 0.241E-01 -.931E-02
0.856E+02 -.191E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.562E-01 -.178E-01 0.835E-02
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0.145E+02 -.408E+01 -.813E+02 -.145E+02 0.306E+01 0.867E+02 0.282E-01 0.100E+01 -.530E+01 -.173E-01 0.201E-01 -.442E-02
0.416E+02 0.247E+02 0.517E+01 -.448E+02 -.284E+02 -.749E+01 0.326E+01 0.365E+01 0.235E+01 -.218E-01 0.135E-01 -.111E-01
0.403E+02 -.653E+02 -.103E+02 -.423E+02 0.701E+02 0.958E+01 0.212E+01 -.480E+01 0.774E+00 -.141E-01 0.717E-02 -.385E-02
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.869E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.633E-02 0.754E-02 -.264E-04
0.424E+01 -.354E+02 -.735E+02 -.400E+01 0.359E+02 0.788E+02 -.230E+00 -.558E+00 -.533E+01 -.605E-02 0.720E-02 0.479E-02
0.620E+02 -.147E+02 -.429E+00 -.667E+02 0.124E+02 -.672E+00 0.474E+01 0.232E+01 0.110E+01 -.902E-02 0.696E-02 0.219E-03
-.355E+02 -.889E+02 0.867E+02 0.376E+02 0.952E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.211E-02 0.612E-02 -.667E-02
-.371E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 0.194E-02 0.902E-02 0.380E-02
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.725E+00 0.158E+00 0.298E+01 0.616E-02 0.618E-02 -.179E-01
-.712E+02 0.256E+02 -.191E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.843E+00 -.170E+01 0.259E-01 0.348E-02 -.180E-01
0.374E+02 0.437E+02 -.222E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.983E+00 -.225E-01 -.679E-02 -.155E-01
0.705E+01 0.133E+01 0.522E+02 -.758E+01 0.454E+00 -.547E+02 0.537E+00 -.179E+01 0.249E+01 -.156E-01 0.469E-02 -.167E-01
0.375E+02 -.279E+01 -.276E+02 -.398E+02 0.477E+01 0.278E+02 0.232E+01 -.201E+01 -.189E+00 -.447E-01 0.179E-01 -.145E-01
0.187E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.254E+02 0.110E+01 0.286E+01 -.387E+00 -.285E-01 -.275E-01 -.978E-02
-.282E+02 -.581E+02 -.551E+02 0.296E+02 0.649E+02 0.567E+02 -.133E+01 -.688E+01 -.167E+01 0.873E-02 0.648E-01 0.224E-01
-.757E+02 0.573E+02 -.448E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.513E-01 -.364E-01 0.199E-01
-.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.262E-01 -.192E-02 -.316E-01
-.350E+02 0.832E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.112E-01 -.400E-01 0.960E-02
-----------------------------------------------------------------------------------------------
0.399E+02 -.592E+02 -.314E+02 0.568E-13 0.995E-13 -.497E-12 -.392E+02 0.586E+02 0.319E+02 -.581E+00 0.550E+00 -.531E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23010 10.56449 4.71052 -0.000258 0.003121 -0.006974
7.78891 7.96144 3.97750 0.007995 -0.001018 0.003902
3.88310 9.14045 3.22911 0.001195 -0.004061 0.000915
19.57569 12.75138 7.48003 -0.000139 0.007134 0.003301
16.67862 11.59719 7.49814 0.019575 0.037717 -0.006014
18.07764 15.49366 7.47791 -0.000659 -0.007734 0.002128
7.84798 9.82505 4.08291 0.001642 0.004267 0.003560
4.82919 10.73479 3.49548 -0.006462 0.000450 -0.002106
10.59196 10.80928 5.22411 -0.013331 0.015918 -0.006431
13.26685 9.51996 5.23480 0.013488 -0.026125 -0.008792
11.02260 8.46673 7.09020 0.009605 -0.036284 -0.013487
18.39133 11.47484 6.76140 0.002922 0.018160 -0.009185
19.50536 14.48475 6.80743 -0.015016 -0.003796 -0.012125
19.30004 8.42243 6.70707 -0.016620 -0.003571 -0.003033
17.35308 6.39433 5.65101 0.030352 -0.005165 -0.006627
17.20057 7.31272 8.57624 0.023428 -0.004004 -0.023833
8.22660 10.48877 2.61645 -0.006053 -0.020523 0.004608
9.04741 10.23045 5.14775 0.000340 -0.004119 -0.010374
5.56436 11.25081 2.08128 0.005572 0.000358 -0.002228
3.76880 11.95807 3.89870 0.014619 -0.008916 0.003717
18.32220 11.64025 5.11620 -0.007802 0.016759 0.001122
18.98179 9.98022 7.12523 0.021363 -0.014912 0.007835
19.37568 14.26954 5.14999 0.019642 -0.003034 0.006259
20.93351 15.31147 7.04221 0.007905 0.012703 0.007571
11.63451 9.55068 5.84818 -0.015124 -0.000408 0.004363
10.14927 9.22338 8.37144 -0.009336 -0.015622 -0.012245
13.92517 11.11350 5.32738 0.002188 0.026041 -0.003318
17.94034 7.37885 6.97898 -0.003130 -0.001514 0.021187
18.25639 7.68797 9.88064 0.007581 -0.009086 0.014654
18.40472 5.14061 5.09206 0.003392 0.016972 -0.011672
5.88181 9.99259 5.58773 -0.001678 -0.002807 0.000227
6.46489 11.58120 5.07325 0.004442 0.002048 -0.004900
7.45992 10.88917 2.15529 -0.004816 0.005851 -0.011479
7.63452 7.50229 4.96560 -0.002876 -0.004638 -0.005395
8.74092 7.58141 3.57576 -0.010043 -0.002416 0.005793
6.98602 7.61930 3.30708 -0.006130 -0.001169 -0.001488
3.08760 9.26378 2.47842 -0.001538 0.004363 -0.002680
3.41713 8.78512 4.16184 -0.002238 0.004075 -0.002971
4.55549 8.34432 2.87479 -0.005362 0.001725 0.000689
5.00980 11.71295 1.43298 -0.003712 0.001583 -0.000302
2.91752 11.71067 4.28998 -0.005380 -0.003795 0.004334
11.08360 11.20840 3.87527 0.000945 0.001825 0.007107
10.55785 11.98598 6.13974 0.001100 0.004888 0.003572
13.98787 8.47166 6.02477 -0.001185 0.008214 -0.009189
13.33057 9.17343 3.78381 -0.006049 -0.010255 -0.012488
10.07816 7.48352 6.48631 0.002468 0.000496 -0.005291
12.20663 7.78203 7.67984 0.001747 -0.003696 -0.001156
9.20046 9.55271 8.20732 -0.028785 0.006019 -0.000980
10.62946 9.83067 9.03149 0.014253 0.029155 0.029440
14.61249 11.41306 4.63819 -0.013879 -0.007628 0.010523
14.10058 11.55748 6.22673 -0.035524 -0.009817 -0.052377
19.45160 12.78249 8.57629 0.003672 0.000135 -0.001751
20.59740 12.37557 7.29322 0.008119 0.006045 -0.001282
18.69202 12.48798 4.78917 -0.007606 -0.014429 0.003314
16.68333 11.39863 8.57898 0.001196 0.002831 0.050876
16.01736 10.85878 7.02067 0.034018 -0.017212 0.014272
16.24534 12.59740 7.33441 0.014726 -0.023702 0.010848
18.05492 16.50214 7.03718 -0.001333 0.003959 -0.002821
18.13925 15.60398 8.57196 -0.001689 0.003520 0.001955
17.11539 15.01018 7.24987 0.007715 0.007638 0.002924
19.61667 15.01738 4.58081 0.001841 0.002526 -0.006876
20.94387 16.01255 7.71142 0.001202 -0.000427 -0.003954
19.64664 8.32129 5.25577 -0.000345 0.002360 0.006831
20.47581 8.01483 7.52877 0.001943 0.003667 0.007055
16.10054 5.75422 6.14410 -0.006944 0.002804 0.003504
17.10870 7.25173 4.45717 -0.002984 -0.002165 0.003375
16.08471 8.30049 8.66899 -0.000081 -0.005852 0.013576
16.68401 5.92436 8.75173 0.006700 0.001059 0.004567
18.45388 8.65954 10.10466 0.001455 -0.006744 -0.008148
19.06699 7.10560 10.07688 -0.016393 0.020576 -0.002025
19.14349 5.36183 4.42803 -0.030559 -0.006005 0.018209
18.69136 4.38530 5.71050 -0.009286 0.005687 -0.012117
-----------------------------------------------------------------------------------
total drift: 0.036160 -0.030889 0.038390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4790921833 eV
energy without entropy= -383.5301910585 energy(sigma->0) = -383.49612514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.265 1.904
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.234 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.190 0.006 3.169
26 0.963 2.229 0.014 3.207
27 0.964 2.235 0.014 3.213
28 0.975 2.197 0.006 3.178
29 0.961 2.245 0.014 3.221
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 597.906
User time (sec): 532.239
System time (sec): 65.667
Elapsed time (sec): 599.975
Maximum memory used (kb): 1281900.
Average memory used (kb): N/A
Minor page faults: 327429
Major page faults: 0
Voluntary context switches: 11332