iterations/neb0_image03_iter72_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 13:34:52
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 1.11 8 1.87 7 1.88
2 0.260 0.398 0.265- 36 1.09 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.652 0.637 0.499- 53 1.10 52 1.10 13 1.86 12 1.90
5 0.555 0.580 0.498- 55 1.09 56 1.10 57 1.11 12 1.87
6 0.603 0.774 0.499- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.261 0.491 0.272- 18 1.63 17 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88
9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.68 25 1.76
10 0.443 0.476 0.349- 45 1.49 44 1.52 27 1.74 25 1.75
11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77
12 0.613 0.573 0.450- 21 1.66 22 1.66 5 1.87 4 1.90
13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.51 22 1.64 28 1.73
15 0.579 0.319 0.378- 65 1.49 66 1.51 30 1.69 28 1.73
16 0.574 0.366 0.573- 67 1.48 68 1.49 28 1.78 29 1.80
17 0.275 0.526 0.175- 33 0.99 7 1.66
18 0.301 0.511 0.343- 7 1.63 9 1.68
19 0.185 0.562 0.139- 40 0.97 8 1.67
20 0.125 0.598 0.259- 41 0.97 8 1.66
21 0.612 0.582 0.340- 54 0.98 12 1.66
22 0.632 0.498 0.475- 14 1.64 12 1.66
23 0.645 0.714 0.343- 61 0.96 13 1.68
24 0.698 0.765 0.469- 62 0.99 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77
26 0.339 0.462 0.558- 49 1.01 48 1.03 11 1.72
27 0.466 0.556 0.358- 51 1.02 50 1.03 10 1.74
28 0.598 0.369 0.465- 15 1.73 14 1.73 16 1.78
29 0.611 0.386 0.663- 69 0.86 70 0.88 16 1.80
30 0.613 0.258 0.341- 72 1.04 71 1.08 15 1.69
31 0.196 0.499 0.372- 1 1.10
32 0.215 0.579 0.338- 1 1.11
33 0.248 0.545 0.143- 17 0.99
34 0.255 0.376 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.09
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.095- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.257- 9 1.50
43 0.352 0.599 0.409- 9 1.48
44 0.467 0.423 0.403- 10 1.52
45 0.445 0.460 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.390 0.512- 11 1.47
48 0.306 0.478 0.547- 26 1.03
49 0.355 0.491 0.602- 26 1.01
50 0.487 0.572 0.309- 27 1.03
51 0.472 0.578 0.418- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.686 0.618 0.487- 4 1.10
54 0.623 0.625 0.320- 21 0.98
55 0.556 0.569 0.570- 5 1.09
56 0.532 0.544 0.466- 5 1.10
57 0.541 0.631 0.488- 5 1.11
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.572- 6 1.10
60 0.571 0.750 0.483- 6 1.10
61 0.654 0.751 0.306- 23 0.96
62 0.698 0.800 0.514- 24 0.99
63 0.655 0.416 0.350- 14 1.51
64 0.683 0.400 0.502- 14 1.49
65 0.537 0.287 0.409- 15 1.49
66 0.570 0.362 0.296- 15 1.51
67 0.537 0.415 0.577- 16 1.48
68 0.556 0.297 0.583- 16 1.49
69 0.615 0.428 0.672- 29 0.86
70 0.633 0.358 0.670- 29 0.88
71 0.639 0.268 0.294- 30 1.08
72 0.624 0.219 0.382- 30 1.04
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)
0.207521440 0.528271560 0.314346880
0.259664680 0.398158040 0.264591990
0.129301530 0.456983440 0.215188380
0.652102720 0.637412700 0.498938740
0.555262310 0.579673430 0.498178130
0.602698830 0.774472500 0.498985290
0.261426340 0.491497560 0.272440910
0.160782360 0.536891730 0.233034960
0.353014650 0.540875300 0.348199760
0.442545420 0.476373790 0.349398460
0.367205480 0.422616190 0.473363080
0.612508580 0.573334320 0.449917700
0.649989090 0.723946990 0.454077480
0.643168340 0.420784730 0.447283920
0.578798640 0.319496090 0.377736140
0.573681110 0.365909410 0.572788200
0.274549980 0.526027700 0.175434930
0.300659740 0.510855720 0.343207910
0.185347860 0.562461790 0.138843400
0.125329280 0.597816680 0.258943510
0.611799890 0.581654090 0.340130140
0.632184520 0.498145130 0.474861970
0.645173900 0.713909920 0.343377660
0.697661700 0.764673590 0.469121760
0.387643850 0.477181070 0.389669210
0.338588750 0.461651290 0.557601680
0.465542270 0.555821880 0.357981810
0.597866450 0.368599670 0.464724540
0.611051780 0.386050970 0.662986720
0.612871760 0.258013480 0.341385100
0.195884810 0.499330440 0.372450080
0.215324510 0.579247230 0.338422050
0.248403560 0.544566650 0.143482010
0.254683010 0.375715840 0.330675880
0.291446640 0.379288040 0.238057730
0.232996430 0.380972840 0.220363180
0.102710820 0.462915030 0.165128900
0.113933540 0.438964860 0.277520830
0.152073220 0.417457390 0.191564790
0.167021010 0.585576790 0.095162910
0.096906670 0.585999040 0.285806720
0.369254390 0.560149240 0.257049850
0.351962140 0.599276170 0.408736770
0.466504930 0.422867450 0.403177800
0.444531500 0.459747950 0.252383570
0.335920990 0.374482030 0.432422680
0.406618310 0.389556040 0.511725170
0.306421510 0.477852060 0.547207180
0.354610690 0.491285320 0.602121250
0.487266160 0.571595280 0.308943160
0.471818510 0.577869890 0.417807490
0.648450760 0.639099630 0.572129100
0.685842750 0.617912200 0.486506780
0.623331550 0.624649520 0.319612370
0.555526740 0.568990860 0.569769370
0.532286420 0.543986100 0.466288520
0.541161800 0.630641680 0.488373050
0.601987950 0.824853210 0.469141990
0.604630540 0.779959930 0.571992360
0.570728450 0.750239610 0.483215510
0.653830080 0.750681620 0.306029330
0.698207690 0.800465310 0.514354040
0.655168900 0.415971400 0.350055430
0.682512870 0.400367770 0.501519610
0.536791430 0.287113700 0.409057350
0.570356120 0.362443340 0.296295540
0.536801800 0.415244440 0.576558570
0.556217900 0.296778120 0.582756670
0.615256270 0.427965220 0.672232310
0.633395450 0.358329180 0.670278940
0.639338420 0.268214660 0.294469720
0.623617240 0.219119200 0.382221190
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)
0.20752144 0.52827156 0.31434688
0.25966468 0.39815804 0.26459199
0.12930153 0.45698344 0.21518838
0.65210272 0.63741270 0.49893874
0.55526231 0.57967343 0.49817813
0.60269883 0.77447250 0.49898529
0.26142634 0.49149756 0.27244091
0.16078236 0.53689173 0.23303496
0.35301465 0.54087530 0.34819976
0.44254542 0.47637379 0.34939846
0.36720548 0.42261619 0.47336308
0.61250858 0.57333432 0.44991770
0.64998909 0.72394699 0.45407748
0.64316834 0.42078473 0.44728392
0.57879864 0.31949609 0.37773614
0.57368111 0.36590941 0.57278820
0.27454998 0.52602770 0.17543493
0.30065974 0.51085572 0.34320791
0.18534786 0.56246179 0.13884340
0.12532928 0.59781668 0.25894351
0.61179989 0.58165409 0.34013014
0.63218452 0.49814513 0.47486197
0.64517390 0.71390992 0.34337766
0.69766170 0.76467359 0.46912176
0.38764385 0.47718107 0.38966921
0.33858875 0.46165129 0.55760168
0.46554227 0.55582188 0.35798181
0.59786645 0.36859967 0.46472454
0.61105178 0.38605097 0.66298672
0.61287176 0.25801348 0.34138510
0.19588481 0.49933044 0.37245008
0.21532451 0.57924723 0.33842205
0.24840356 0.54456665 0.14348201
0.25468301 0.37571584 0.33067588
0.29144664 0.37928804 0.23805773
0.23299643 0.38097284 0.22036318
0.10271082 0.46291503 0.16512890
0.11393354 0.43896486 0.27752083
0.15207322 0.41745739 0.19156479
0.16702101 0.58557679 0.09516291
0.09690667 0.58599904 0.28580672
0.36925439 0.56014924 0.25704985
0.35196214 0.59927617 0.40873677
0.46650493 0.42286745 0.40317780
0.44453150 0.45974795 0.25238357
0.33592099 0.37448203 0.43242268
0.40661831 0.38955604 0.51172517
0.30642151 0.47785206 0.54720718
0.35461069 0.49128532 0.60212125
0.48726616 0.57159528 0.30894316
0.47181851 0.57786989 0.41780749
0.64845076 0.63909963 0.57212910
0.68584275 0.61791220 0.48650678
0.62333155 0.62464952 0.31961237
0.55552674 0.56899086 0.56976937
0.53228642 0.54398610 0.46628852
0.54116180 0.63064168 0.48837305
0.60198795 0.82485321 0.46914199
0.60463054 0.77995993 0.57199236
0.57072845 0.75023961 0.48321551
0.65383008 0.75068162 0.30602933
0.69820769 0.80046531 0.51435404
0.65516890 0.41597140 0.35005543
0.68251287 0.40036777 0.50151961
0.53679143 0.28711370 0.40905735
0.57035612 0.36244334 0.29629554
0.53680180 0.41524444 0.57655857
0.55621790 0.29677812 0.58275667
0.61525627 0.42796522 0.67223231
0.63339545 0.35832918 0.67027894
0.63933842 0.26821466 0.29446972
0.62361724 0.21911920 0.38222119
position of ions in cartesian coordinates (Angst):
6.22564320 10.56543120 4.71520320
7.78994040 7.96316080 3.96887985
3.87904590 9.13966880 3.22782570
19.56308160 12.74825400 7.48408110
16.65786930 11.59346860 7.47267195
18.08096490 15.48945000 7.48477935
7.84279020 9.82995120 4.08661365
4.82347080 10.73783460 3.49552440
10.59043950 10.81750600 5.22299640
13.27636260 9.52747580 5.24097690
11.01616440 8.45232380 7.10044620
18.37525740 11.46668640 6.74876550
19.49967270 14.47893980 6.81116220
19.29505020 8.41569460 6.70925880
17.36395920 6.38992180 5.66604210
17.21043330 7.31818820 8.59182300
8.23649940 10.52055400 2.63152395
9.01979220 10.21711440 5.14811865
5.56043580 11.24923580 2.08265100
3.75987840 11.95633360 3.88415265
18.35399670 11.63308180 5.10195210
18.96553560 9.96290260 7.12292955
19.35521700 14.27819840 5.15066490
20.92985100 15.29347180 7.03682640
11.62931550 9.54362140 5.84503815
10.15766250 9.23302580 8.36402520
13.96626810 11.11643760 5.36972715
17.93599350 7.37199340 6.97086810
18.33155340 7.72101940 9.94480080
18.38615280 5.16026960 5.12077650
5.87654430 9.98660880 5.58675120
6.45973530 11.58494460 5.07633075
7.45210680 10.89133300 2.15223015
7.64049030 7.51431680 4.96013820
8.74339920 7.58576080 3.57086595
6.98989290 7.61945680 3.30544770
3.08132460 9.25830060 2.47693350
3.41800620 8.77929720 4.16281245
4.56219660 8.34914780 2.87347185
5.01063030 11.71153580 1.42744365
2.90720010 11.71998080 4.28710080
11.07763170 11.20298480 3.85574775
10.55886420 11.98552340 6.13105155
13.99514790 8.45734900 6.04766700
13.33594500 9.19495900 3.78575355
10.07762970 7.48964060 6.48634020
12.19854930 7.79112080 7.67587755
9.19264530 9.55704120 8.20810770
10.63832070 9.82570640 9.03181875
14.61798480 11.43190560 4.63414740
14.15455530 11.55739780 6.26711235
19.45352280 12.78199260 8.58193650
20.57528250 12.35824400 7.29760170
18.69994650 12.49299040 4.79418555
16.66580220 11.37981720 8.54654055
15.96859260 10.87972200 6.99432780
16.23485400 12.61283360 7.32559575
18.05963850 16.49706420 7.03712985
18.13891620 15.59919860 8.57988540
17.12185350 15.00479220 7.24823265
19.61490240 15.01363240 4.59043995
20.94623070 16.00930620 7.71531060
19.65506700 8.31942800 5.25083145
20.47538610 8.00735540 7.52279415
16.10374290 5.74227400 6.13586025
17.11068360 7.24886680 4.44443310
16.10405400 8.30488880 8.64837855
16.68653700 5.93556240 8.74135005
18.45768810 8.55930440 10.08348465
19.00186350 7.16658360 10.05418410
19.18015260 5.36429320 4.41704580
18.70851720 4.38238400 5.73331785
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2386
Maximum index for augmentation-charges 1424 (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) : 0.1455170E+04 (-0.4421063E+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 = 14205.13822972
-Hartree energ DENC = -19715.65564880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03221892
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00090268
eigenvalues EBANDS = -1104.19359960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1455.17024975 eV
energy without entropy = 1455.17115243 energy(sigma->0) = 1455.17055064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1227343E+04 (-0.1152415E+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 = 14205.13822972
-Hartree energ DENC = -19715.65564880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03221892
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03421534
eigenvalues EBANDS = -2331.57196174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.82700563 eV
energy without entropy = 227.79279029 energy(sigma->0) = 227.81560052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5888234E+03 (-0.5849717E+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 = 14205.13822972
-Hartree energ DENC = -19715.65564880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03221892
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01713174
eigenvalues EBANDS = -2920.37827054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.99638678 eV
energy without entropy = -361.01351851 energy(sigma->0) = -361.00209736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7168261E+02 (-0.7142847E+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 = 14205.13822972
-Hartree energ DENC = -19715.65564880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03221892
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04357583
eigenvalues EBANDS = -2992.08732960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.67900175 eV
energy without entropy = -432.72257757 energy(sigma->0) = -432.69352702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1608364E+01 (-0.1605562E+01)
number of electron 183.9999831 magnetization
augmentation part 8.3370244 magnetization
Broyden mixing:
rms(total) = 0.42900E+01 rms(broyden)= 0.42875E+01
rms(prec ) = 0.44514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -19715.65564880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03221892
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04387492
eigenvalues EBANDS = -2993.69599224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.28736530 eV
energy without entropy = -434.33124021 energy(sigma->0) = -434.30199027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4686034E+02 (-0.1495915E+02)
number of electron 183.9999861 magnetization
augmentation part 6.4327531 magnetization
Broyden mixing:
rms(total) = 0.20954E+01 rms(broyden)= 0.20947E+01
rms(prec ) = 0.21338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20146.64870436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.51723978
PAW double counting = 10111.31527248 -9965.87215101
entropy T*S EENTRO = 0.03972453
eigenvalues EBANDS = -2536.15834219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42702545 eV
energy without entropy = -387.46674998 energy(sigma->0) = -387.44026696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3490450E+01 (-0.1379409E+01)
number of electron 183.9999864 magnetization
augmentation part 6.1323086 magnetization
Broyden mixing:
rms(total) = 0.10537E+01 rms(broyden)= 0.10535E+01
rms(prec ) = 0.10788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.2803 1.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20290.24115044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.77099299
PAW double counting = 15011.15771653 -14866.46562307
entropy T*S EENTRO = 0.02677202
eigenvalues EBANDS = -2396.56521887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93657553 eV
energy without entropy = -383.96334755 energy(sigma->0) = -383.94549953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1451026E+01 (-0.2267514E+00)
number of electron 183.9999862 magnetization
augmentation part 6.2259935 magnetization
Broyden mixing:
rms(total) = 0.44097E+00 rms(broyden)= 0.44090E+00
rms(prec ) = 0.46005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2705 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20362.93879648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69745273
PAW double counting = 17184.31516886 -17039.84619233
entropy T*S EENTRO = 0.02862091
eigenvalues EBANDS = -2326.12173804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48554903 eV
energy without entropy = -382.51416994 energy(sigma->0) = -382.49508933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5799375E+00 (-0.1115789E+00)
number of electron 183.9999862 magnetization
augmentation part 6.1980794 magnetization
Broyden mixing:
rms(total) = 0.13181E+00 rms(broyden)= 0.13166E+00
rms(prec ) = 0.15144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.2723 1.1273 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20447.26137253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96162504
PAW double counting = 18892.99564967 -18748.84509091
entropy T*S EENTRO = 0.02914053
eigenvalues EBANDS = -2245.16549867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90561154 eV
energy without entropy = -381.93475207 energy(sigma->0) = -381.91532505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5429797E-01 (-0.5054661E-01)
number of electron 183.9999862 magnetization
augmentation part 6.1914488 magnetization
Broyden mixing:
rms(total) = 0.95209E-01 rms(broyden)= 0.95031E-01
rms(prec ) = 0.11184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.3005 1.1531 0.9380 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20464.01665529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37208513
PAW double counting = 18940.19096726 -18796.00488025
entropy T*S EENTRO = 0.03276116
eigenvalues EBANDS = -2228.80552689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85131357 eV
energy without entropy = -381.88407473 energy(sigma->0) = -381.86223395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3494985E-01 (-0.1119786E-01)
number of electron 183.9999863 magnetization
augmentation part 6.1885349 magnetization
Broyden mixing:
rms(total) = 0.71163E-01 rms(broyden)= 0.71025E-01
rms(prec ) = 0.87347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.2048 1.5566 1.0533 1.0533 0.6497 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20474.32412540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61297468
PAW double counting = 18976.24617378 -18832.03517019
entropy T*S EENTRO = 0.04164407
eigenvalues EBANDS = -2218.73779597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81636371 eV
energy without entropy = -381.85800778 energy(sigma->0) = -381.83024507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1926693E-01 (-0.7483772E-02)
number of electron 183.9999862 magnetization
augmentation part 6.1843475 magnetization
Broyden mixing:
rms(total) = 0.61008E-01 rms(broyden)= 0.60858E-01
rms(prec ) = 0.75327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.2490 2.2490 1.1052 1.1052 0.8188 0.6220 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20488.75876213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86111152
PAW double counting = 18963.46161846 -18819.19967151
entropy T*S EENTRO = 0.03984406
eigenvalues EBANDS = -2204.58117251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79709678 eV
energy without entropy = -381.83694084 energy(sigma->0) = -381.81037814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1199706E-01 (-0.1518299E-01)
number of electron 183.9999863 magnetization
augmentation part 6.1825590 magnetization
Broyden mixing:
rms(total) = 0.88494E-01 rms(broyden)= 0.88307E-01
rms(prec ) = 0.10135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3980 2.3980 1.1220 1.1220 0.9030 0.5913 0.5913 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20509.24425761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21003013
PAW double counting = 18960.66437631 -18816.34669846
entropy T*S EENTRO = 0.04089449
eigenvalues EBANDS = -2184.48937989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78509972 eV
energy without entropy = -381.82599420 energy(sigma->0) = -381.79873121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1009102E-01 (-0.1656277E-01)
number of electron 183.9999863 magnetization
augmentation part 6.1850774 magnetization
Broyden mixing:
rms(total) = 0.58765E-01 rms(broyden)= 0.58403E-01
rms(prec ) = 0.67070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.5593 2.5593 1.0958 1.0958 0.9133 0.7069 0.7069 0.4525 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20516.00219469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30107863
PAW double counting = 18953.64385828 -18809.31038134
entropy T*S EENTRO = 0.04196455
eigenvalues EBANDS = -2177.82926946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77500870 eV
energy without entropy = -381.81697325 energy(sigma->0) = -381.78899688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2076432E-03 (-0.1644144E-02)
number of electron 183.9999863 magnetization
augmentation part 6.1824329 magnetization
Broyden mixing:
rms(total) = 0.36371E-01 rms(broyden)= 0.36259E-01
rms(prec ) = 0.43603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.9505 2.5740 1.0904 1.0904 1.0701 0.7142 0.7142 0.6190 0.4397 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20525.33052065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43402449
PAW double counting = 18940.05740477 -18795.71294585
entropy T*S EENTRO = 0.04173529
eigenvalues EBANDS = -2168.64443443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77480105 eV
energy without entropy = -381.81653634 energy(sigma->0) = -381.78871282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2497316E-02 (-0.6803510E-03)
number of electron 183.9999863 magnetization
augmentation part 6.1806002 magnetization
Broyden mixing:
rms(total) = 0.27816E-01 rms(broyden)= 0.27813E-01
rms(prec ) = 0.33358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
3.3807 2.4810 1.1975 1.1975 1.1718 0.8070 0.8070 0.6525 0.6525 0.4549
0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20533.87487018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54199189
PAW double counting = 18926.42067883 -18782.06548617
entropy T*S EENTRO = 0.04072145
eigenvalues EBANDS = -2160.22026951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77729837 eV
energy without entropy = -381.81801982 energy(sigma->0) = -381.79087219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8425954E-02 (-0.5240926E-03)
number of electron 183.9999863 magnetization
augmentation part 6.1793435 magnetization
Broyden mixing:
rms(total) = 0.11319E-01 rms(broyden)= 0.11200E-01
rms(prec ) = 0.15680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
3.9091 2.4477 1.6378 1.1378 1.1378 0.9316 0.9316 0.7538 0.6553 0.6553
0.4512 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20542.45056848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61597040
PAW double counting = 18912.09155899 -18767.73183491
entropy T*S EENTRO = 0.03938948
eigenvalues EBANDS = -2151.73017512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78572432 eV
energy without entropy = -381.82511381 energy(sigma->0) = -381.79885415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1089514E-01 (-0.2248390E-03)
number of electron 183.9999863 magnetization
augmentation part 6.1797389 magnetization
Broyden mixing:
rms(total) = 0.67087E-02 rms(broyden)= 0.66885E-02
rms(prec ) = 0.94333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
4.9336 2.4459 2.4459 1.2899 1.1069 1.1069 0.8267 0.8271 0.8271 0.6581
0.6581 0.4523 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20549.87787037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65488683
PAW double counting = 18900.15162938 -18755.78725420
entropy T*S EENTRO = 0.03954728
eigenvalues EBANDS = -2144.35749370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79661946 eV
energy without entropy = -381.83616674 energy(sigma->0) = -381.80980189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1075677E-01 (-0.1972558E-03)
number of electron 183.9999863 magnetization
augmentation part 6.1793659 magnetization
Broyden mixing:
rms(total) = 0.12865E-01 rms(broyden)= 0.12842E-01
rms(prec ) = 0.14532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
5.6678 2.6266 2.4206 1.1996 1.1996 1.1954 0.9149 0.9149 0.6535 0.6535
0.7732 0.7732 0.4530 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20555.17893531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67520281
PAW double counting = 18897.92066983 -18753.55593179
entropy T*S EENTRO = 0.03911711
eigenvalues EBANDS = -2139.08743420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80737623 eV
energy without entropy = -381.84649334 energy(sigma->0) = -381.82041527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5420634E-02 (-0.1179342E-03)
number of electron 183.9999863 magnetization
augmentation part 6.1795009 magnetization
Broyden mixing:
rms(total) = 0.47231E-02 rms(broyden)= 0.46648E-02
rms(prec ) = 0.55888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
5.9986 2.7649 2.4262 1.4790 1.4790 1.2159 0.9549 0.9549 0.8374 0.8374
0.6501 0.6501 0.6547 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20556.80355988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67453577
PAW double counting = 18899.19707387 -18754.83189428
entropy T*S EENTRO = 0.03954605
eigenvalues EBANDS = -2137.46843371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81279687 eV
energy without entropy = -381.85234291 energy(sigma->0) = -381.82597888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6859956E-02 (-0.5414854E-04)
number of electron 183.9999863 magnetization
augmentation part 6.1791814 magnetization
Broyden mixing:
rms(total) = 0.26786E-02 rms(broyden)= 0.26736E-02
rms(prec ) = 0.32717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
6.6978 3.1703 2.3330 1.9294 1.2344 1.2344 1.0199 1.0199 0.8881 0.8881
0.6505 0.6505 0.4528 0.4528 0.6876 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20557.78358725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66752883
PAW double counting = 18906.53845101 -18762.17319597
entropy T*S EENTRO = 0.03938535
eigenvalues EBANDS = -2136.48817410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81965682 eV
energy without entropy = -381.85904217 energy(sigma->0) = -381.83278527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2961438E-02 (-0.1433250E-04)
number of electron 183.9999863 magnetization
augmentation part 6.1790770 magnetization
Broyden mixing:
rms(total) = 0.22380E-02 rms(broyden)= 0.22361E-02
rms(prec ) = 0.26078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
7.0528 3.3647 2.2495 2.2495 1.2244 1.2244 1.1010 1.1010 0.9293 0.9293
0.8272 0.8272 0.6521 0.6521 0.4528 0.4528 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.30947395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66319041
PAW double counting = 18908.53282908 -18764.16733875
entropy T*S EENTRO = 0.03945177
eigenvalues EBANDS = -2135.96121214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82261826 eV
energy without entropy = -381.86207003 energy(sigma->0) = -381.83576885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2275274E-02 (-0.1227594E-04)
number of electron 183.9999863 magnetization
augmentation part 6.1792798 magnetization
Broyden mixing:
rms(total) = 0.20048E-02 rms(broyden)= 0.20017E-02
rms(prec ) = 0.22823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
7.5505 3.9365 2.3522 2.3522 1.3967 1.3967 1.0082 1.0082 1.0545 1.0545
0.8658 0.8658 0.6525 0.6525 0.4528 0.4528 0.6963 0.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.49987051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65804446
PAW double counting = 18908.99616573 -18764.63023057
entropy T*S EENTRO = 0.03951787
eigenvalues EBANDS = -2135.76845582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82489353 eV
energy without entropy = -381.86441140 energy(sigma->0) = -381.83806616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1543082E-02 (-0.7321568E-05)
number of electron 183.9999863 magnetization
augmentation part 6.1792594 magnetization
Broyden mixing:
rms(total) = 0.12095E-02 rms(broyden)= 0.12071E-02
rms(prec ) = 0.13640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
7.8810 4.2852 2.5681 2.5681 1.8647 1.3225 1.0893 1.0893 1.0737 1.0737
0.9772 0.8370 0.8370 0.6522 0.6522 0.4528 0.4528 0.7599 0.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.65980984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65586862
PAW double counting = 18910.22825065 -18765.86263532
entropy T*S EENTRO = 0.03947568
eigenvalues EBANDS = -2135.60752171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82643662 eV
energy without entropy = -381.86591229 energy(sigma->0) = -381.83959517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8195493E-03 (-0.3804081E-05)
number of electron 183.9999863 magnetization
augmentation part 6.1792455 magnetization
Broyden mixing:
rms(total) = 0.90879E-03 rms(broyden)= 0.90770E-03
rms(prec ) = 0.10042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
8.0694 4.6522 2.5578 2.5578 1.8321 1.1400 1.1400 1.2026 1.2026 1.0758
1.0758 0.4528 0.4528 0.6521 0.6521 0.8723 0.8723 0.7853 0.7853 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.74615978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65510807
PAW double counting = 18909.33674770 -18764.97105394
entropy T*S EENTRO = 0.03944340
eigenvalues EBANDS = -2135.52127694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82725617 eV
energy without entropy = -381.86669957 energy(sigma->0) = -381.84040397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2230479E-03 (-0.6256482E-06)
number of electron 183.9999863 magnetization
augmentation part 6.1791807 magnetization
Broyden mixing:
rms(total) = 0.62963E-03 rms(broyden)= 0.62941E-03
rms(prec ) = 0.70180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
8.1863 4.8180 2.6162 2.6162 1.5965 1.4350 1.4350 1.1673 1.1673 1.2955
0.4528 0.4528 0.6522 0.6522 0.9915 0.9915 0.8543 0.8543 0.9721 0.7727
0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.78595953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65562725
PAW double counting = 18909.58801378 -18765.22252328
entropy T*S EENTRO = 0.03943322
eigenvalues EBANDS = -2135.48200597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82747921 eV
energy without entropy = -381.86691243 energy(sigma->0) = -381.84062362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2137954E-03 (-0.6587130E-06)
number of electron 183.9999863 magnetization
augmentation part 6.1791496 magnetization
Broyden mixing:
rms(total) = 0.27911E-03 rms(broyden)= 0.27738E-03
rms(prec ) = 0.33492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
8.4006 5.3092 2.9409 2.6398 1.9940 1.9940 1.2010 1.2010 1.1115 1.1115
1.1120 1.1120 1.0556 0.6521 0.6521 0.4528 0.4528 0.8525 0.8525 0.7938
0.7938 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.81043026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65555382
PAW double counting = 18909.08024000 -18764.71476524
entropy T*S EENTRO = 0.03943291
eigenvalues EBANDS = -2135.45765954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82769301 eV
energy without entropy = -381.86712592 energy(sigma->0) = -381.84083731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1316845E-03 (-0.4571143E-06)
number of electron 183.9999863 magnetization
augmentation part 6.1791435 magnetization
Broyden mixing:
rms(total) = 0.20841E-03 rms(broyden)= 0.20808E-03
rms(prec ) = 0.23704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
8.4835 5.5205 2.8891 2.5559 1.9765 1.9765 1.2180 1.2180 1.2645 1.2645
1.1278 1.1278 0.4528 0.4528 0.6522 0.6522 1.0928 0.8444 0.8444 0.9737
0.7956 0.7956 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.82189406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65527603
PAW double counting = 18908.79990445 -18764.43435706
entropy T*S EENTRO = 0.03942884
eigenvalues EBANDS = -2135.44611820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82782469 eV
energy without entropy = -381.86725353 energy(sigma->0) = -381.84096764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3020633E-04 (-0.1602872E-06)
number of electron 183.9999863 magnetization
augmentation part 6.1791416 magnetization
Broyden mixing:
rms(total) = 0.33961E-03 rms(broyden)= 0.33906E-03
rms(prec ) = 0.37615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
8.5613 5.7820 3.1643 2.5559 2.2623 2.2623 1.4209 1.4209 1.1246 1.1246
0.4528 0.4528 0.6521 0.6521 1.1590 1.1590 0.8578 0.8578 0.9851 0.9851
0.9905 0.8231 0.8231 0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.82062926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65511796
PAW double counting = 18908.90299511 -18764.53742708
entropy T*S EENTRO = 0.03942122
eigenvalues EBANDS = -2135.44726817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82785490 eV
energy without entropy = -381.86727612 energy(sigma->0) = -381.84099531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4841768E-04 (-0.1879062E-06)
number of electron 183.9999863 magnetization
augmentation part 6.1791511 magnetization
Broyden mixing:
rms(total) = 0.19237E-03 rms(broyden)= 0.19204E-03
rms(prec ) = 0.21022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
8.6531 5.9082 3.2825 2.5121 2.1970 2.1970 1.5168 1.5168 1.1894 1.1894
1.2115 1.2115 1.0696 1.0696 0.4528 0.4528 0.6522 0.6522 0.8514 0.8514
0.9108 0.9108 0.6724 0.7732 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.82900980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65517234
PAW double counting = 18908.84255466 -18764.47696730
entropy T*S EENTRO = 0.03942407
eigenvalues EBANDS = -2135.43901260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82790332 eV
energy without entropy = -381.86732739 energy(sigma->0) = -381.84104468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1001741E-04 (-0.6204029E-07)
number of electron 183.9999863 magnetization
augmentation part 6.1791562 magnetization
Broyden mixing:
rms(total) = 0.11170E-03 rms(broyden)= 0.11097E-03
rms(prec ) = 0.12452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
8.6183 6.0915 3.4858 2.5281 2.3172 1.7965 1.7965 1.2991 1.2991 1.4179
1.4179 1.0955 1.0955 0.4528 0.4528 0.6521 0.6521 1.0540 1.0540 1.0404
0.8530 0.8530 0.8251 0.8251 0.8103 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.83071875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65512594
PAW double counting = 18908.82211727 -18764.45655418
entropy T*S EENTRO = 0.03942951
eigenvalues EBANDS = -2135.43724844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82791333 eV
energy without entropy = -381.86734285 energy(sigma->0) = -381.84105651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1697785E-04 (-0.6210623E-07)
number of electron 183.9999863 magnetization
augmentation part 6.1791595 magnetization
Broyden mixing:
rms(total) = 0.80458E-04 rms(broyden)= 0.80393E-04
rms(prec ) = 0.90117E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
8.7567 6.6793 4.1176 2.6784 2.4617 1.9106 1.9106 1.2286 1.2286 1.1683
1.1683 1.2694 1.2694 1.1311 1.1311 0.4528 0.4528 0.6522 0.6522 1.0763
0.8522 0.8522 0.6733 0.8407 0.8407 0.8025 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.83544123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65517184
PAW double counting = 18908.79827369 -18764.43271726
entropy T*S EENTRO = 0.03942855
eigenvalues EBANDS = -2135.43258121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82793031 eV
energy without entropy = -381.86735886 energy(sigma->0) = -381.84107316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8178131E-05 (-0.2686089E-07)
number of electron 183.9999863 magnetization
augmentation part 6.1791595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14205.13822972
-Hartree energ DENC = -20558.83807100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65516093
PAW double counting = 18908.81293366 -18764.44736418
entropy T*S EENTRO = 0.03942899
eigenvalues EBANDS = -2135.42996222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82793849 eV
energy without entropy = -381.86736748 energy(sigma->0) = -381.84108149
--------------------------------------------------------------------------------------------------------
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 -57.5380 2 -57.3551 3 -57.9298 4 -57.6630 5 -57.6325
6 -58.0317 7 -92.9514 8 -93.4839 9 -93.1332 10 -92.8346
11 -92.7463 12 -93.2589 13 -93.5690 14 -93.1289 15 -92.7038
16 -93.0650 17 -79.2753 18 -79.6422 19 -80.4087 20 -80.2300
21 -79.5400 22 -79.8386 23 -80.4986 24 -80.3189 25 -71.9212
26 -72.2179 27 -72.2615 28 -71.9654 29 -72.3600 30 -72.2971
31 -41.6616 32 -41.5497 33 -43.2115 34 -41.1857 35 -41.1275
36 -41.2658 37 -41.7150 38 -41.7455 39 -41.6707 40 -44.7093
41 -44.6392 42 -39.7634 43 -39.8873 44 -39.5987 45 -39.8142
46 -39.8079 47 -39.9115 48 -42.8044 49 -42.9834 50 -42.7873
51 -42.9969 52 -41.7681 53 -41.7131 54 -43.6064 55 -41.4808
56 -41.3615 57 -41.4445 58 -41.8182 59 -41.8566 60 -41.8153
61 -44.9491 62 -44.5677 63 -39.8240 64 -39.8668 65 -39.7318
66 -39.5961 67 -39.9638 68 -40.0434 69 -45.8369 70 -45.3605
71 -42.4728 72 -42.7992
E-fermi : -5.1323 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0859 2.00000
2 -24.9798 2.00000
3 -24.4895 2.00000
4 -24.4164 2.00000
5 -24.1921 2.00000
6 -23.9645 2.00000
7 -23.6915 2.00000
8 -23.3925 2.00000
9 -21.5059 2.00000
10 -20.4348 2.00000
11 -20.3019 2.00000
12 -20.2689 2.00000
13 -19.6185 2.00000
14 -19.4228 2.00000
15 -17.3118 2.00000
16 -17.1672 2.00000
17 -16.8281 2.00000
18 -16.6384 2.00000
19 -16.4288 2.00000
20 -16.2256 2.00000
21 -13.7288 2.00000
22 -13.5619 2.00000
23 -13.3851 2.00000
24 -13.1790 2.00000
25 -12.8913 2.00000
26 -12.8509 2.00000
27 -12.7783 2.00000
28 -12.5653 2.00000
29 -12.4948 2.00000
30 -12.2764 2.00000
31 -12.0586 2.00000
32 -11.7229 2.00000
33 -11.5957 2.00000
34 -11.3501 2.00000
35 -11.3074 2.00000
36 -11.0513 2.00000
37 -10.5357 2.00000
38 -10.4675 2.00000
39 -10.2485 2.00000
40 -10.1252 2.00000
41 -10.0283 2.00000
42 -9.8760 2.00000
43 -9.8696 2.00000
44 -9.7366 2.00000
45 -9.7064 2.00000
46 -9.6590 2.00000
47 -9.5136 2.00000
48 -9.4931 2.00000
49 -9.4132 2.00000
50 -9.3621 2.00000
51 -9.2897 2.00000
52 -9.1853 2.00000
53 -9.1382 2.00000
54 -9.0933 2.00000
55 -9.0744 2.00000
56 -8.9193 2.00000
57 -8.8203 2.00000
58 -8.6801 2.00000
59 -8.6664 2.00000
60 -8.6190 2.00000
61 -8.4528 2.00000
62 -8.4020 2.00000
63 -8.2341 2.00000
64 -8.1521 2.00000
65 -8.1472 2.00000
66 -8.0551 2.00000
67 -7.9926 2.00000
68 -7.8883 2.00000
69 -7.8688 2.00000
70 -7.7500 2.00000
71 -7.6184 2.00000
72 -7.4499 2.00000
73 -7.4345 2.00000
74 -7.3145 2.00000
75 -7.2232 2.00000
76 -7.1123 2.00000
77 -7.0396 2.00000
78 -7.0056 2.00000
79 -6.8796 2.00000
80 -6.8349 2.00000
81 -6.7687 2.00000
82 -6.7088 2.00000
83 -6.7035 2.00000
84 -6.4864 2.00000
85 -6.1323 2.00000
86 -6.0830 2.00000
87 -5.9084 2.00000
88 -5.8481 2.00001
89 -5.5987 2.00475
90 -5.3542 2.06615
91 -5.3110 2.02055
92 -5.2692 1.90855
93 -0.8518 -0.00000
94 -0.7499 -0.00000
95 -0.3754 -0.00000
96 -0.3444 -0.00000
97 -0.2011 -0.00000
98 -0.0952 -0.00000
99 -0.0413 -0.00000
100 -0.0217 -0.00000
101 0.1552 -0.00000
102 0.2371 0.00000
103 0.2744 0.00000
104 0.3447 0.00000
105 0.3667 0.00000
106 0.3991 0.00000
107 0.5082 0.00000
108 0.5264 0.00000
109 0.5462 0.00000
110 0.5995 0.00000
111 0.6244 0.00000
112 0.6583 0.00000
113 0.6682 0.00000
114 0.7080 0.00000
115 0.7430 0.00000
116 0.7615 0.00000
117 0.8055 0.00000
118 0.8217 0.00000
119 0.8407 0.00000
120 0.8474 0.00000
121 0.8988 0.00000
122 0.9217 0.00000
123 0.9365 0.00000
124 1.0342 0.00000
125 1.0601 0.00000
126 1.0782 0.00000
127 1.0868 0.00000
128 1.1140 0.00000
129 1.1584 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 0.004
13.533 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.002 -0.003 8.442 -0.003 0.005
0.003 0.004 0.002 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.232 -3.061 0.096 0.203 -0.036 0.014 0.031 -0.006
-3.061 1.324 -0.074 -0.159 0.038 -0.008 -0.017 0.004
0.096 -0.074 1.588 -0.002 -0.005 0.137 -0.003 0.005
0.203 -0.159 -0.002 1.583 -0.002 -0.003 0.130 -0.002
-0.036 0.038 -0.005 -0.002 1.599 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.130 -0.002 -0.001 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 5023.57378 3860.27232 5321.27953 611.78870 -445.32437 1380.39137
Hartree 7014.29446 5970.59119 7573.95703 522.74171 -380.61644 1329.10096
E(xc) -724.30081 -724.59328 -724.30486 0.29773 -0.36160 -0.07260
Local -14029.51655-11808.97613-14865.26085 -1130.07355 805.86612 -2710.57304
n-local -67.13798 -65.30711 -66.70627 -0.46203 0.64281 -1.65947
augment 11.03630 10.05143 10.22708 -0.28354 1.39326 -0.05921
Kinetic 2750.27024 2746.03755 2723.17724 -7.09782 21.18645 3.88041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0178071 0.8387179 -14.8683583 -3.0887912 2.7862300 1.0084222
in kB -1.6053473 0.1493083 -2.6468607 -0.5498657 0.4960038 0.1795190
external PRESSURE = -1.3676333 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.312E+02 -.107E+03 -.965E+02 0.298E+02 0.104E+03 -.135E+01 0.140E+01 0.321E+01 0.142E-04 -.137E-04 0.107E-03
0.546E+02 0.183E+03 0.297E+02 -.543E+02 -.179E+03 -.295E+02 -.290E+00 -.300E+01 -.159E+00 0.775E-04 -.667E-04 0.185E-04
0.152E+03 0.112E+03 0.249E+02 -.151E+03 -.109E+03 -.246E+02 -.157E+01 -.267E+01 -.235E+00 -.733E-05 -.106E-04 0.198E-04
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0.759E+02 -.580E+02 -.885E+02 -.733E+02 0.574E+02 0.870E+02 -.281E+01 0.935E+00 0.135E+01 -.184E-03 0.105E-03 0.259E-04
0.539E+02 -.150E+03 -.650E+02 -.517E+02 0.149E+03 0.638E+02 -.228E+01 0.167E+01 0.118E+01 -.660E-04 -.659E-04 0.923E-04
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0.592E+02 0.971E+02 0.877E+02 -.604E+02 -.982E+02 -.893E+02 0.388E+00 0.162E+01 0.110E+01 -.366E-03 0.204E-03 -.286E-04
0.703E+02 0.108E+03 -.109E+03 -.733E+02 -.108E+03 0.109E+03 0.383E+01 0.795E+00 0.531E-01 -.982E-04 0.376E-04 0.260E-03
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0.651E+02 -.541E+02 -.109E+03 -.698E+02 0.515E+02 0.128E+03 0.586E+01 0.311E+01 -.183E+02 0.323E-03 -.645E-04 0.167E-03
0.615E+02 -.110E+03 0.243E+03 -.280E+02 0.101E+03 -.241E+03 -.335E+02 0.873E+01 -.188E+01 0.962E-04 -.102E-03 -.308E-04
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0.437E+02 0.282E+02 -.716E+02 -.453E+02 -.309E+02 0.759E+02 0.163E+01 0.274E+01 -.419E+01 0.694E-06 0.577E-05 0.289E-04
0.895E+01 -.737E+02 -.427E+02 -.784E+01 0.785E+02 0.445E+02 -.112E+01 -.483E+01 -.176E+01 0.280E-05 -.111E-04 0.288E-04
0.446E+02 -.429E+02 0.778E+02 -.502E+02 0.457E+02 -.815E+02 0.597E+01 -.295E+01 0.388E+01 0.119E-04 -.796E-05 -.125E-04
0.258E+02 0.630E+02 -.497E+02 -.265E+02 -.653E+02 0.546E+02 0.692E+00 0.225E+01 -.487E+01 0.246E-04 -.543E-06 -.105E-04
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0.490E+02 0.583E+02 0.413E+02 -.531E+02 -.602E+02 -.447E+02 0.393E+01 0.175E+01 0.331E+01 0.353E-04 -.963E-05 0.105E-04
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0.558E+02 0.408E+02 -.475E+02 -.580E+02 -.426E+02 0.519E+02 0.223E+01 0.181E+01 -.449E+01 -.594E-05 0.109E-05 0.276E-04
0.214E+01 0.673E+02 0.277E+02 0.107E+01 -.712E+02 -.294E+02 -.328E+01 0.386E+01 0.173E+01 0.116E-04 -.891E-05 -.552E-05
0.630E+02 -.598E+02 0.936E+02 -.675E+02 0.638E+02 -.992E+02 0.449E+01 -.397E+01 0.566E+01 0.129E-04 -.169E-04 -.128E-04
0.112E+03 -.748E+00 -.456E+02 -.119E+03 -.979E+00 0.489E+02 0.726E+01 0.174E+01 -.341E+01 -.160E-04 -.157E-04 0.381E-04
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0.745E+01 -.625E+02 -.268E+02 -.754E+01 0.651E+02 0.288E+02 0.497E-01 -.250E+01 -.195E+01 0.370E-04 -.344E-04 0.953E-05
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-.700E+01 0.220E+02 0.562E+02 0.714E+01 -.227E+02 -.592E+02 -.101E+00 0.711E+00 0.300E+01 -.164E-04 0.374E-04 0.255E-04
0.258E+02 0.598E+02 -.126E+01 -.280E+02 -.620E+02 -.116E+00 0.200E+01 0.206E+01 0.133E+01 0.280E-04 0.311E-04 0.125E-04
-.176E+02 0.438E+02 -.315E+02 0.204E+02 -.454E+02 0.328E+02 -.258E+01 0.146E+01 -.126E+01 -.376E-04 0.436E-04 -.260E-04
0.851E+02 -.185E+02 -.268E+02 -.911E+02 0.204E+02 0.259E+02 0.652E+01 -.209E+01 0.102E+01 0.748E-04 -.980E-05 0.108E-04
-.191E+02 -.426E+02 -.792E+02 0.226E+02 0.468E+02 0.842E+02 -.344E+01 -.416E+01 -.485E+01 -.247E-04 -.255E-04 -.575E-04
-.379E+02 -.391E+02 0.706E+02 0.419E+02 0.411E+02 -.750E+02 -.428E+01 -.212E+01 0.496E+01 -.127E-03 -.298E-04 0.740E-04
-.296E-01 -.533E+02 -.591E+02 0.128E+01 0.565E+02 0.654E+02 -.125E+01 -.317E+01 -.634E+01 -.749E-04 -.526E-04 -.129E-03
-.207E+02 -.102E+02 -.857E+02 0.202E+02 0.103E+02 0.910E+02 0.472E+00 -.113E+00 -.524E+01 -.137E-04 0.123E-04 0.175E-04
-.933E+02 0.167E+02 -.801E+01 0.984E+02 -.187E+02 0.711E+01 -.491E+01 0.192E+01 0.848E+00 -.105E-04 0.796E-05 -.558E-06
-.349E+02 -.641E+02 0.731E+02 0.379E+02 0.714E+02 -.760E+02 -.285E+01 -.711E+01 0.278E+01 -.114E-04 0.241E-05 -.347E-04
0.144E+02 -.326E+01 -.812E+02 -.144E+02 0.217E+01 0.868E+02 0.126E-01 0.110E+01 -.535E+01 -.388E-04 0.289E-04 0.157E-04
0.411E+02 0.235E+02 0.484E+01 -.443E+02 -.270E+02 -.719E+01 0.339E+01 0.352E+01 0.235E+01 -.642E-04 0.367E-04 -.133E-04
0.391E+02 -.654E+02 -.111E+02 -.410E+02 0.698E+02 0.105E+02 0.199E+01 -.470E+01 0.668E+00 -.382E-04 -.723E-05 0.401E-05
0.110E+02 -.819E+02 0.140E+02 -.111E+02 0.868E+02 -.161E+02 0.162E+00 -.489E+01 0.216E+01 -.133E-04 -.279E-04 0.181E-04
0.430E+01 -.353E+02 -.736E+02 -.410E+01 0.359E+02 0.789E+02 -.215E+00 -.550E+00 -.532E+01 -.142E-04 -.135E-04 0.427E-04
0.620E+02 -.148E+02 -.239E+00 -.667E+02 0.125E+02 -.886E+00 0.472E+01 0.233E+01 0.115E+01 -.233E-04 -.208E-04 0.136E-04
-.377E+02 -.895E+02 0.872E+02 0.401E+02 0.964E+02 -.927E+02 -.231E+01 -.647E+01 0.520E+01 -.180E-05 -.153E-04 -.410E-04
-.376E+02 -.890E+02 -.695E+02 0.380E+02 0.941E+02 0.742E+02 -.373E+00 -.570E+01 -.531E+01 -.155E-04 -.356E-05 0.388E-04
-.467E+02 0.149E+02 0.510E+02 0.474E+02 -.151E+02 -.538E+02 -.737E+00 0.141E+00 0.293E+01 0.499E-04 0.440E-04 -.420E-04
-.713E+02 0.256E+02 -.188E+02 0.737E+02 -.264E+02 0.206E+02 -.246E+01 0.844E+00 -.167E+01 0.575E-04 0.814E-05 0.184E-04
0.377E+02 0.438E+02 0.337E-01 -.404E+02 -.451E+02 0.937E+00 0.262E+01 0.136E+01 -.901E+00 -.988E-04 -.407E-05 0.640E-05
0.709E+01 0.168E+01 0.523E+02 -.755E+01 -.186E+00 -.544E+02 0.524E+00 -.167E+01 0.240E+01 -.547E-04 0.587E-04 -.550E-04
0.372E+02 -.264E+01 -.274E+02 -.396E+02 0.480E+01 0.276E+02 0.237E+01 -.207E+01 -.740E-01 -.548E-04 0.353E-04 0.323E-04
0.187E+02 0.567E+02 -.250E+02 -.199E+02 -.596E+02 0.254E+02 0.115E+01 0.290E+01 -.292E+00 -.297E-04 -.128E-04 0.341E-04
-.271E+02 -.715E+02 -.536E+02 0.306E+02 0.946E+02 0.577E+02 -.158E+01 -.117E+02 -.200E+01 -.195E-05 0.919E-05 0.280E-04
-.822E+02 0.687E+02 -.429E+02 0.983E+02 -.818E+02 0.459E+02 -.855E+01 0.730E+01 -.146E+01 0.444E-05 0.162E-04 0.214E-04
-.675E+02 0.142E+02 0.615E+02 0.701E+02 -.134E+02 -.640E+02 -.427E+01 -.106E+01 0.390E+01 0.175E-03 0.578E-04 -.138E-03
-.364E+02 0.820E+02 -.308E+02 0.380E+02 -.864E+02 0.342E+02 -.202E+01 0.502E+01 -.384E+01 0.765E-04 -.153E-03 0.139E-03
-----------------------------------------------------------------------------------------------
0.458E+02 -.550E+02 -.282E+02 -.121E-12 0.568E-13 -.156E-12 -.457E+02 0.550E+02 0.282E+02 -.366E-03 0.103E-02 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22564 10.56543 4.71520 -0.132368 0.062614 -0.098978
7.78994 7.96316 3.96888 0.071323 0.158934 0.051894
3.87905 9.13967 3.22783 0.056721 -0.040359 0.008397
19.56308 12.74825 7.48408 -0.187775 -0.142611 -0.020982
16.65787 11.59347 7.47267 -0.159174 0.317284 -0.162112
18.08096 15.48945 7.48478 -0.043304 0.075386 0.000121
7.84279 9.82995 4.08661 -0.255022 -0.107345 -0.414704
4.82347 10.73783 3.49552 0.040384 -0.157495 0.031079
10.59044 10.81751 5.22300 -0.442622 -0.671628 -0.228269
13.27636 9.52748 5.24098 0.005145 -0.078335 0.368362
11.01616 8.45232 7.10045 0.085464 0.502026 -0.398410
18.37526 11.46669 6.74877 0.237295 -0.103644 0.079037
19.49967 14.47894 6.81116 -0.075939 -0.061161 -0.108730
19.29505 8.41569 6.70926 0.140436 -0.130208 -0.354365
17.36396 6.38992 5.66604 -0.791917 0.519290 -0.440523
17.21043 7.31819 8.59182 0.831191 0.266236 0.445201
8.23650 10.52055 2.63152 -0.440514 0.117765 -0.199735
9.01979 10.21711 5.14812 1.176323 0.468895 0.464684
5.56044 11.24924 2.08265 -0.004648 0.059356 -0.117932
3.75988 11.95633 3.88415 -0.203426 0.078781 0.116678
18.35400 11.63308 5.10195 -0.126215 -0.179663 0.143796
18.96554 9.96290 7.12293 -0.130109 0.467461 0.046057
19.35522 14.27820 5.15066 -0.115792 -0.415974 0.361479
20.92985 15.29347 7.03683 0.179811 0.688472 0.585345
11.62932 9.54362 5.84504 0.055160 0.092592 -0.030948
10.15766 9.23303 8.36403 -0.670010 0.079552 -0.010604
13.96627 11.11644 5.36973 0.083098 -0.119971 -0.577302
17.93599 7.37199 6.97087 0.149603 0.321585 0.906987
18.33155 7.72102 9.94480 -10.334468 -5.789605 -4.818394
18.38615 5.16027 5.12078 2.662837 -1.162750 -1.296859
5.87654 9.98661 5.58675 -0.007430 0.015558 0.028194
6.45974 11.58494 5.07633 -0.002497 -0.071316 -0.000011
7.45211 10.89133 2.15223 0.366741 -0.156939 0.220108
7.64049 7.51432 4.96014 -0.026453 -0.059856 0.050439
8.74340 7.58576 3.57087 0.011482 0.003534 -0.012474
6.98989 7.61946 3.30545 -0.132764 -0.081742 -0.106147
3.08132 9.25830 2.47693 0.033799 -0.002797 0.025162
3.41801 8.77930 4.16281 0.011159 0.018677 -0.045152
4.56220 8.34915 2.87347 -0.072234 0.041735 0.016553
5.01063 11.71154 1.42744 0.044409 -0.052086 0.081128
2.90720 11.71998 4.28710 0.159399 0.017734 -0.068311
11.07763 11.20298 3.85575 -0.072598 -0.018295 0.203230
10.55886 11.98552 6.13105 -0.040227 0.144104 0.096583
13.99515 8.45735 6.04767 -0.168984 0.249036 -0.230823
13.33594 9.19496 3.78575 0.038234 0.028786 0.023581
10.07763 7.48964 6.48634 -0.131965 -0.167431 -0.047453
12.19855 7.79112 7.67588 0.223520 -0.178778 0.128099
9.19265 9.55704 8.20811 0.507903 -0.151455 0.090520
10.63832 9.82571 9.03182 0.033182 0.089549 0.083116
14.61798 11.43191 4.63415 -0.339615 -0.127065 0.508519
14.15456 11.55740 6.26711 -0.006086 -0.009879 -0.111828
19.45352 12.78199 8.58194 -0.060246 -0.007433 -0.013745
20.57528 12.35824 7.29760 0.133941 -0.012254 -0.057887
18.69995 12.49299 4.79419 0.079040 0.171879 -0.088528
16.66580 11.37982 8.54654 0.000965 0.004519 0.193120
15.96859 10.87972 6.99433 0.155429 -0.018179 0.002256
16.23485 12.61283 7.32560 0.164557 -0.306224 0.067367
18.05964 16.49706 7.03713 0.000151 -0.041404 0.045542
18.13892 15.59920 8.57989 -0.015167 0.010091 -0.035570
17.12185 15.00479 7.24823 -0.023002 0.010326 0.026605
19.61490 15.01363 4.59044 0.137641 0.385415 -0.304104
20.94623 16.00931 7.71531 -0.018583 -0.591844 -0.560371
19.65507 8.31943 5.25083 -0.052081 -0.000553 0.151526
20.47539 8.00736 7.52279 -0.008290 -0.000204 0.053216
16.10374 5.74227 6.13586 -0.006238 0.050425 0.069027
17.11068 7.24887 4.44443 0.061246 -0.177320 0.324298
16.10405 8.30489 8.64838 -0.065736 0.102690 0.163142
16.68654 5.93556 8.74135 0.021040 -0.057994 0.171196
18.45769 8.55930 10.08348 1.942687 11.312351 2.115479
19.00186 7.16658 10.05418 7.543333 -5.883933 1.479644
19.18015 5.36429 4.41705 -1.681206 -0.281213 1.391104
18.70852 4.38238 5.73332 -0.399942 0.684308 -0.456618
-----------------------------------------------------------------------------------
total drift: 0.053479 -0.019534 0.022957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.8279384906 eV
energy without entropy= -381.8673674828 energy(sigma->0) = -381.84108149
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.490 0.013 2.175
2 0.672 1.508 0.017 2.197
3 0.671 1.501 0.017 2.189
4 0.671 1.492 0.013 2.177
5 0.672 1.502 0.017 2.192
6 0.672 1.505 0.017 2.193
7 0.668 0.968 0.341 1.978
8 0.672 0.958 0.319 1.949
9 0.676 0.944 0.249 1.869
10 0.676 0.969 0.231 1.876
11 0.681 0.987 0.236 1.905
12 0.665 0.952 0.329 1.945
13 0.673 0.963 0.321 1.956
14 0.674 0.969 0.279 1.922
15 0.680 0.997 0.255 1.931
16 0.678 0.954 0.209 1.840
17 1.245 2.941 0.010 4.196
18 1.236 2.967 0.005 4.208
19 1.241 2.953 0.010 4.204
20 1.244 2.945 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.241 2.959 0.010 4.210
24 1.245 2.936 0.010 4.191
25 0.974 2.182 0.006 3.161
26 0.961 2.237 0.014 3.212
27 0.961 2.228 0.013 3.202
28 0.974 2.200 0.006 3.180
29 0.983 2.393 0.022 3.399
30 0.964 2.205 0.012 3.181
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.145 0.006 0.000 0.151
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.150 0.001 0.000 0.150
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.149
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
47 0.154 0.001 0.000 0.154
48 0.157 0.004 0.000 0.161
49 0.162 0.004 0.000 0.166
50 0.156 0.004 0.000 0.160
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.163
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.157 0.006 0.000 0.164
62 0.150 0.005 0.000 0.155
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.149 0.001 0.000 0.149
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.216 0.008 0.001 0.225
70 0.209 0.008 0.001 0.217
71 0.146 0.003 0.000 0.149
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.18 55.84 3.01 92.04
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 669.999
User time (sec): 591.643
System time (sec): 78.357
Elapsed time (sec): 670.900
Maximum memory used (kb): 1304412.
Average memory used (kb): N/A
Minor page faults: 374032
Major page faults: 0
Voluntary context switches: 12797