./iterations/neb0_image03_iter22_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 02:47:55
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 35 1.10 36 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 0.186 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- 48 1.02 49 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- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 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 0.221- 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 0.585 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)
0.207694250 0.528231210 0.314026650
0.259634670 0.398057390 0.265229130
0.129443390 0.457018090 0.215283000
0.652543960 0.637626420 0.498635490
0.556065100 0.579915540 0.500105470
0.602578870 0.774698060 0.498506860
0.261619700 0.491237160 0.272234970
0.161004120 0.536713910 0.233040250
0.353092470 0.540446200 0.348331520
0.442186090 0.475908250 0.348908050
0.367436420 0.423344730 0.472716510
0.613081540 0.573791790 0.450770190
0.650160730 0.724246050 0.453762540
0.643344230 0.421154870 0.447150310
0.578443670 0.319732320 0.376718080
0.573280730 0.365596400 0.571675940
0.274182740 0.524269620 0.174374320
0.301610030 0.511510270 0.343115160
0.185512260 0.562545100 0.138753910
0.125676250 0.597862830 0.260025300
0.610633230 0.582077170 0.341121400
0.632796980 0.499049100 0.475019680
0.645958540 0.713454130 0.343290160
0.697784650 0.765625340 0.469456910
0.387809520 0.477534860 0.389963280
0.338299950 0.461125120 0.558122440
0.464033020 0.555706080 0.354875110
0.598010380 0.368946010 0.465261290
0.608562480 0.384407290 0.658645220
0.613421840 0.257035300 0.339362940
0.196075190 0.499625760 0.372509620
0.215537830 0.579075020 0.338174490
0.248684800 0.544471390 0.143640190
0.254479640 0.375054050 0.331057060
0.291354210 0.379032240 0.238460290
0.232863560 0.380976330 0.220511810
0.102930240 0.463227670 0.165228460
0.113902020 0.439288800 0.277470140
0.151844990 0.417202680 0.191678370
0.166994570 0.585654740 0.095585650
0.097280300 0.585494840 0.286039590
0.369479410 0.560457140 0.258463190
0.351941990 0.599328100 0.409395330
0.466265300 0.423605670 0.401577780
0.444342640 0.458556510 0.252130500
0.335969640 0.374180350 0.432420210
0.406911630 0.389077010 0.511971610
0.306688940 0.477618850 0.547153300
0.354295280 0.491552300 0.602093340
0.487092100 0.570579670 0.309198280
0.469822300 0.577880210 0.414821930
0.648389800 0.639127530 0.571711930
0.686607570 0.618862480 0.486174510
0.623032900 0.624368880 0.319241340
0.556135580 0.570021940 0.572254290
0.534143830 0.542821730 0.468263430
0.541542590 0.629812390 0.489038090
0.601811010 0.825121210 0.469104080
0.604622610 0.780230260 0.571448650
0.570508370 0.750550390 0.483326960
0.653886720 0.750879660 0.305314990
0.698110980 0.800670070 0.514081650
0.654859570 0.416089260 0.350406240
0.682521770 0.400776250 0.501940970
0.536655780 0.287764400 0.409603660
0.570265160 0.362592350 0.297183330
0.536106310 0.414997920 0.578029810
0.556145930 0.296162100 0.583474180
0.615094030 0.432972660 0.673605480
0.635543980 0.355327300 0.671818270
0.638054850 0.268114470 0.295118880
0.622980160 0.219233710 0.380604130
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)
0.20769425 0.52823121 0.31402665
0.25963467 0.39805739 0.26522913
0.12944339 0.45701809 0.21528300
0.65254396 0.63762642 0.49863549
0.55606510 0.57991554 0.50010547
0.60257887 0.77469806 0.49850686
0.26161970 0.49123716 0.27223497
0.16100412 0.53671391 0.23304025
0.35309247 0.54044620 0.34833152
0.44218609 0.47590825 0.34890805
0.36743642 0.42334473 0.47271651
0.61308154 0.57379179 0.45077019
0.65016073 0.72424605 0.45376254
0.64334423 0.42115487 0.44715031
0.57844367 0.31973232 0.37671808
0.57328073 0.36559640 0.57167594
0.27418274 0.52426962 0.17437432
0.30161003 0.51151027 0.34311516
0.18551226 0.56254510 0.13875391
0.12567625 0.59786283 0.26002530
0.61063323 0.58207717 0.34112140
0.63279698 0.49904910 0.47501968
0.64595854 0.71345413 0.34329016
0.69778465 0.76562534 0.46945691
0.38780952 0.47753486 0.38996328
0.33829995 0.46112512 0.55812244
0.46403302 0.55570608 0.35487511
0.59801038 0.36894601 0.46526129
0.60856248 0.38440729 0.65864522
0.61342184 0.25703530 0.33936294
0.19607519 0.49962576 0.37250962
0.21553783 0.57907502 0.33817449
0.24868480 0.54447139 0.14364019
0.25447964 0.37505405 0.33105706
0.29135421 0.37903224 0.23846029
0.23286356 0.38097633 0.22051181
0.10293024 0.46322767 0.16522846
0.11390202 0.43928880 0.27747014
0.15184499 0.41720268 0.19167837
0.16699457 0.58565474 0.09558565
0.09728030 0.58549484 0.28603959
0.36947941 0.56045714 0.25846319
0.35194199 0.59932810 0.40939533
0.46626530 0.42360567 0.40157778
0.44434264 0.45855651 0.25213050
0.33596964 0.37418035 0.43242021
0.40691163 0.38907701 0.51197161
0.30668894 0.47761885 0.54715330
0.35429528 0.49155230 0.60209334
0.48709210 0.57057967 0.30919828
0.46982230 0.57788021 0.41482193
0.64838980 0.63912753 0.57171193
0.68660757 0.61886248 0.48617451
0.62303290 0.62436888 0.31924134
0.55613558 0.57002194 0.57225429
0.53414383 0.54282173 0.46826343
0.54154259 0.62981239 0.48903809
0.60181101 0.82512121 0.46910408
0.60462261 0.78023026 0.57144865
0.57050837 0.75055039 0.48332696
0.65388672 0.75087966 0.30531499
0.69811098 0.80067007 0.51408165
0.65485957 0.41608926 0.35040624
0.68252177 0.40077625 0.50194097
0.53665578 0.28776440 0.40960366
0.57026516 0.36259235 0.29718333
0.53610631 0.41499792 0.57802981
0.55614593 0.29616210 0.58347418
0.61509403 0.43297266 0.67360548
0.63554398 0.35532730 0.67181827
0.63805485 0.26811447 0.29511888
0.62298016 0.21923371 0.38060413
position of ions in cartesian coordinates (Angst):
6.23082750 10.56462420 4.71039975
7.78904010 7.96114780 3.97843695
3.88330170 9.14036180 3.22924500
19.57631880 12.75252840 7.47953235
16.68195300 11.59831080 7.50158205
18.07736610 15.49396120 7.47760290
7.84859100 9.82474320 4.08352455
4.83012360 10.73427820 3.49560375
10.59277410 10.80892400 5.22497280
13.26558270 9.51816500 5.23362075
11.02309260 8.46689460 7.09074765
18.39244620 11.47583580 6.76155285
19.50482190 14.48492100 6.80643810
19.30032690 8.42309740 6.70725465
17.35331010 6.39464640 5.65077120
17.19842190 7.31192800 8.57513910
8.22548220 10.48539240 2.61561480
9.04830090 10.23020540 5.14672740
5.56536780 11.25090200 2.08130865
3.77028750 11.95725660 3.90037950
18.31899690 11.64154340 5.11682100
18.98390940 9.98098200 7.12529520
19.37875620 14.26908260 5.14935240
20.93353950 15.31250680 7.04185365
11.63428560 9.55069720 5.84944920
10.14899850 9.22250240 8.37183660
13.92099060 11.11412160 5.32312665
17.94031140 7.37892020 6.97891935
18.25687440 7.68814580 9.87967830
18.40265520 5.14070600 5.09044410
5.88225570 9.99251520 5.58764430
6.46613490 11.58150040 5.07261735
7.46054400 10.88942780 2.15460285
7.63438920 7.50108100 4.96585590
8.74062630 7.58064480 3.57690435
6.98590680 7.61952660 3.30767715
3.08790720 9.26455340 2.47842690
3.41706060 8.78577600 4.16205210
4.55534970 8.34405360 2.87517555
5.00983710 11.71309480 1.43378475
2.91840900 11.70989680 4.29059385
11.08438230 11.20914280 3.87694785
10.55825970 11.98656200 6.14092995
13.98795900 8.47211340 6.02366670
13.33027920 9.17113020 3.78195750
10.07908920 7.48360700 6.48630315
12.20734890 7.78154020 7.67957415
9.20066820 9.55237700 8.20729950
10.62885840 9.83104600 9.03140010
14.61276300 11.41159340 4.63797420
14.09466900 11.55760420 6.22232895
19.45169400 12.78255060 8.57567895
20.59822710 12.37724960 7.29261765
18.69098700 12.48737760 4.78862010
16.68406740 11.40043880 8.58381435
16.02431490 10.85643460 7.02395145
16.24627770 12.59624780 7.33557135
18.05433030 16.50242420 7.03656120
18.13867830 15.60460520 8.57172975
17.11525110 15.01100780 7.24990440
19.61660160 15.01759320 4.57972485
20.94332940 16.01340140 7.71122475
19.64578710 8.32178520 5.25609360
20.47565310 8.01552500 7.52911455
16.09967340 5.75528800 6.14405490
17.10795480 7.25184700 4.45774995
16.08318930 8.29995840 8.67044715
16.68437790 5.92324200 8.75211270
18.45282090 8.65945320 10.10408220
19.06631940 7.10654600 10.07727405
19.14164550 5.36228940 4.42678320
18.68940480 4.38467420 5.70906195
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 1422 (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) : 0.1448835E+04 (-0.4419502E+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 = 14193.62240802
-Hartree energ DENC = -19711.85026059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84823762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00158364
eigenvalues EBANDS = -1102.63733289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.83458799 eV
energy without entropy = 1448.83300435 energy(sigma->0) = 1448.83406011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224096E+04 (-0.1148315E+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 = 14193.62240802
-Hartree energ DENC = -19711.85026059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84823762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03480490
eigenvalues EBANDS = -2326.76617542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.73896672 eV
energy without entropy = 224.70416182 energy(sigma->0) = 224.72736508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871918E+03 (-0.5835509E+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 = 14193.62240802
-Hartree energ DENC = -19711.85026059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84823762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02553383
eigenvalues EBANDS = -2913.94873833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45286727 eV
energy without entropy = -362.47840109 energy(sigma->0) = -362.46137854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7093355E+02 (-0.7070142E+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 = 14193.62240802
-Hartree energ DENC = -19711.85026059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84823762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931758
eigenvalues EBANDS = -2984.89607554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38642072 eV
energy without entropy = -433.42573830 energy(sigma->0) = -433.39952658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590639E+01 (-0.1587929E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2856028 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -19711.85026059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84823762
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950296
eigenvalues EBANDS = -2986.48689985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97705965 eV
energy without entropy = -435.01656261 energy(sigma->0) = -434.99022731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592630E+02 (-0.1479251E+02)
number of electron 184.0000000 magnetization
augmentation part 6.3927465 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20140.38810318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14595990
PAW double counting = 10121.95999190 -9976.46776251
entropy T*S EENTRO = 0.05090299
eigenvalues EBANDS = -2532.21586686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05076414 eV
energy without entropy = -389.10166714 energy(sigma->0) = -389.06773181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443973E+01 (-0.1376389E+01)
number of electron 183.9999999 magnetization
augmentation part 6.0995743 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20283.43031164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35554560
PAW double counting = 15016.90618407 -14872.13604922
entropy T*S EENTRO = 0.02868416
eigenvalues EBANDS = -2393.19495737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60679078 eV
energy without entropy = -385.63547495 energy(sigma->0) = -385.61635217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469854E+01 (-0.2128543E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1959889 magnetization
Broyden mixing:
rms(total) = 0.43432E+00 rms(broyden)= 0.43424E+00
rms(prec ) = 0.45379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2693 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20356.34682038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31711734
PAW double counting = 17229.56593049 -17085.00408436
entropy T*S EENTRO = 0.04251724
eigenvalues EBANDS = -2322.57571100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13693706 eV
energy without entropy = -384.17945430 energy(sigma->0) = -384.15110947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5387878E+00 (-0.1689900E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1684270 magnetization
Broyden mixing:
rms(total) = 0.14059E+00 rms(broyden)= 0.14042E+00
rms(prec ) = 0.15937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2824 1.1006 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20439.02315845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50774552
PAW double counting = 18917.16508486 -18772.91164823
entropy T*S EENTRO = 0.02627053
eigenvalues EBANDS = -2243.22655705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59814922 eV
energy without entropy = -383.62441975 energy(sigma->0) = -383.60690606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6509946E-01 (-0.3837907E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1607004 magnetization
Broyden mixing:
rms(total) = 0.10508E+00 rms(broyden)= 0.10489E+00
rms(prec ) = 0.12196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3113 1.0783 1.0456 0.7678 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20455.36585539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92365228
PAW double counting = 18975.20573771 -18830.92213437
entropy T*S EENTRO = 0.03254381
eigenvalues EBANDS = -2227.27110741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53304976 eV
energy without entropy = -383.56559357 energy(sigma->0) = -383.54389770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3064936E-01 (-0.2189535E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1559091 magnetization
Broyden mixing:
rms(total) = 0.98938E-01 rms(broyden)= 0.98742E-01
rms(prec ) = 0.11647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.2547 1.3186 1.0953 1.0953 0.9152 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20464.88967355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15048743
PAW double counting = 19007.59052759 -18863.28459674
entropy T*S EENTRO = 0.04405305
eigenvalues EBANDS = -2217.97731178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50240040 eV
energy without entropy = -383.54645344 energy(sigma->0) = -383.51708475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1920977E-01 (-0.2636350E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1591492 magnetization
Broyden mixing:
rms(total) = 0.93231E-01 rms(broyden)= 0.92953E-01
rms(prec ) = 0.10654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.1032 1.8280 1.0612 1.0612 0.7379 0.7379 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20479.53004137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37353302
PAW double counting = 18991.94270708 -18847.58098918
entropy T*S EENTRO = 0.04627888
eigenvalues EBANDS = -2203.59879267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48319062 eV
energy without entropy = -383.52946950 energy(sigma->0) = -383.49861692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1596627E-01 (-0.1811786E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1543929 magnetization
Broyden mixing:
rms(total) = 0.76433E-01 rms(broyden)= 0.76134E-01
rms(prec ) = 0.89594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.1024 2.1024 1.0810 1.0810 0.8022 0.8022 0.4068 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20489.05526806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54712326
PAW double counting = 18981.86422114 -18837.48031758
entropy T*S EENTRO = 0.04821888
eigenvalues EBANDS = -2194.25531562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46722436 eV
energy without entropy = -383.51544324 energy(sigma->0) = -383.48329732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1455741E-01 (-0.6931957E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1531603 magnetization
Broyden mixing:
rms(total) = 0.42910E-01 rms(broyden)= 0.42732E-01
rms(prec ) = 0.53482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.5316 2.5316 1.0788 1.0788 0.9592 0.9592 0.7869 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20500.29349618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73126537
PAW double counting = 18974.51557343 -18830.10703834
entropy T*S EENTRO = 0.04763073
eigenvalues EBANDS = -2183.21071556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45266694 eV
energy without entropy = -383.50029768 energy(sigma->0) = -383.46854386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3530979E-02 (-0.3225521E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1503571 magnetization
Broyden mixing:
rms(total) = 0.40255E-01 rms(broyden)= 0.40064E-01
rms(prec ) = 0.47463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.6558 2.6558 1.1226 1.1226 1.0034 0.8856 0.8856 0.5442 0.4139 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20517.68781662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98581910
PAW double counting = 18952.49222528 -18808.04915602
entropy T*S EENTRO = 0.05059697
eigenvalues EBANDS = -2166.10491829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44913597 eV
energy without entropy = -383.49973293 energy(sigma->0) = -383.46600162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1987238E-02 (-0.1964860E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1493969 magnetization
Broyden mixing:
rms(total) = 0.17698E-01 rms(broyden)= 0.17616E-01
rms(prec ) = 0.24543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
3.0455 2.6437 1.1332 1.1332 0.9465 0.9465 0.9547 0.9547 0.5485 0.4100
0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20524.15712768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06063974
PAW double counting = 18942.06218138 -18797.61306494
entropy T*S EENTRO = 0.05105582
eigenvalues EBANDS = -2159.71892114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45112320 eV
energy without entropy = -383.50217902 energy(sigma->0) = -383.46814181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6891063E-02 (-0.9064632E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1490162 magnetization
Broyden mixing:
rms(total) = 0.22889E-01 rms(broyden)= 0.22839E-01
rms(prec ) = 0.26973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
3.2113 2.5661 1.1359 1.1359 0.9757 0.9757 0.9764 0.7468 0.7468 0.4081
0.4081 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20531.31204664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12051479
PAW double counting = 18926.22389667 -18781.76568531
entropy T*S EENTRO = 0.04908568
eigenvalues EBANDS = -2152.63789307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45801427 eV
energy without entropy = -383.50709995 energy(sigma->0) = -383.47437616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1630026E-02 (-0.2021467E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1493099 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13408E-01
rms(prec ) = 0.17686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
3.7756 2.5127 1.5454 0.8678 0.8678 1.1430 1.0427 1.0427 0.8284 0.8284
0.4091 0.4091 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20533.32697255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14070030
PAW double counting = 18925.25598591 -18780.79611237
entropy T*S EENTRO = 0.05021217
eigenvalues EBANDS = -2150.64757136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45964429 eV
energy without entropy = -383.50985646 energy(sigma->0) = -383.47638168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1213023E-01 (-0.2949326E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1481151 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14775E-01
rms(prec ) = 0.17042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.2504 2.4680 1.9667 1.2514 1.0504 1.0504 0.9063 0.9063 0.9259 0.9259
0.5864 0.4098 0.4098 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20541.55884959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19829011
PAW double counting = 18917.76265381 -18773.30138442
entropy T*S EENTRO = 0.04939234
eigenvalues EBANDS = -2142.48599039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47177452 eV
energy without entropy = -383.52116686 energy(sigma->0) = -383.48823863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5822391E-02 (-0.1250704E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1485286 magnetization
Broyden mixing:
rms(total) = 0.65222E-02 rms(broyden)= 0.65104E-02
rms(prec ) = 0.82524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
4.6698 2.4202 2.1210 1.2794 1.1106 1.1106 0.9241 0.9241 1.1079 1.0642
0.6685 0.6685 0.4093 0.4093 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20544.66981869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21139754
PAW double counting = 18916.31489823 -18771.85245900
entropy T*S EENTRO = 0.04966951
eigenvalues EBANDS = -2139.39539811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47759691 eV
energy without entropy = -383.52726642 energy(sigma->0) = -383.49415341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8660076E-02 (-0.6430315E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1481401 magnetization
Broyden mixing:
rms(total) = 0.43153E-02 rms(broyden)= 0.43070E-02
rms(prec ) = 0.54454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
6.1261 2.7671 2.4437 1.4262 1.4262 1.1904 0.9202 0.9202 1.0474 1.0474
0.7949 0.7949 0.6365 0.4096 0.4096 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20547.51515721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21531866
PAW double counting = 18918.69455478 -18774.23202788
entropy T*S EENTRO = 0.04993792
eigenvalues EBANDS = -2136.56299687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48625698 eV
energy without entropy = -383.53619491 energy(sigma->0) = -383.50290296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5607710E-02 (-0.3670100E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1480577 magnetization
Broyden mixing:
rms(total) = 0.32221E-02 rms(broyden)= 0.32106E-02
rms(prec ) = 0.38726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
6.7349 2.9896 2.3543 1.3784 1.3784 1.2209 1.1928 1.1928 0.9133 0.9133
0.9519 0.9519 0.6619 0.6619 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20549.62314950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21574965
PAW double counting = 18919.12871804 -18774.66474745
entropy T*S EENTRO = 0.04986618
eigenvalues EBANDS = -2134.46241523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49186470 eV
energy without entropy = -383.54173087 energy(sigma->0) = -383.50848675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3139643E-02 (-0.1807121E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1481891 magnetization
Broyden mixing:
rms(total) = 0.24220E-02 rms(broyden)= 0.24121E-02
rms(prec ) = 0.29019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
7.0186 3.3296 2.3788 2.0845 1.2983 1.2983 1.2192 0.9143 0.9143 1.0409
1.0409 0.9247 0.9247 0.6376 0.6376 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.10228072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21128542
PAW double counting = 18919.92393098 -18775.45929480
entropy T*S EENTRO = 0.05006365
eigenvalues EBANDS = -2133.98282247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49500434 eV
energy without entropy = -383.54506798 energy(sigma->0) = -383.51169222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2780777E-02 (-0.1667263E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1481398 magnetization
Broyden mixing:
rms(total) = 0.20384E-02 rms(broyden)= 0.20321E-02
rms(prec ) = 0.23060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
7.4218 3.6701 2.2934 2.2934 1.5118 1.4242 1.2007 1.2007 0.9175 0.9175
0.9276 0.9276 0.9022 0.9022 0.6607 0.6607 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.40732825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20730336
PAW double counting = 18922.46759216 -18778.00295437
entropy T*S EENTRO = 0.05011262
eigenvalues EBANDS = -2133.67662424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49778512 eV
energy without entropy = -383.54789774 energy(sigma->0) = -383.51448932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1013030E-02 (-0.4065455E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1481051 magnetization
Broyden mixing:
rms(total) = 0.10747E-02 rms(broyden)= 0.10706E-02
rms(prec ) = 0.12420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
7.7768 4.1229 2.4732 2.4732 1.7847 1.1917 1.1917 1.0929 1.0929 0.9293
0.9293 0.9368 0.9368 0.9076 0.9076 0.6480 0.6480 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.52334756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20494710
PAW double counting = 18922.06496397 -18777.60019975
entropy T*S EENTRO = 0.05001970
eigenvalues EBANDS = -2133.55929523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49879814 eV
energy without entropy = -383.54881785 energy(sigma->0) = -383.51547138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6771035E-03 (-0.2568949E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1480851 magnetization
Broyden mixing:
rms(total) = 0.71508E-03 rms(broyden)= 0.71370E-03
rms(prec ) = 0.83625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
7.9872 4.4268 2.4806 2.4806 1.5586 1.5586 1.2462 1.2462 1.0864 1.0864
0.9131 0.9131 0.9125 0.9125 0.9626 0.8546 0.6548 0.6548 0.4096 0.4096
0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.58982240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20407529
PAW double counting = 18922.22509484 -18777.76032306
entropy T*S EENTRO = 0.05000718
eigenvalues EBANDS = -2133.49262070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49947525 eV
energy without entropy = -383.54948243 energy(sigma->0) = -383.51614431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2800447E-03 (-0.7574076E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480915 magnetization
Broyden mixing:
rms(total) = 0.51872E-03 rms(broyden)= 0.51658E-03
rms(prec ) = 0.61246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
8.2613 4.9090 2.6104 2.6104 1.8001 1.8001 1.1544 1.1222 1.1222 1.0953
1.0953 0.9651 0.9651 0.9079 0.9079 0.8892 0.8892 0.6496 0.6496 0.4096
0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.62053998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20356735
PAW double counting = 18922.19013871 -18777.72545319
entropy T*S EENTRO = 0.05003056
eigenvalues EBANDS = -2133.46161236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49975529 eV
energy without entropy = -383.54978585 energy(sigma->0) = -383.51643215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2315064E-03 (-0.7487370E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480730 magnetization
Broyden mixing:
rms(total) = 0.25064E-03 rms(broyden)= 0.24937E-03
rms(prec ) = 0.30759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.4434 5.2854 2.6137 2.6137 2.0458 2.0458 1.2481 1.2481 1.1273 1.1273
0.9338 0.9338 0.9173 0.9173 1.0294 1.0294 0.8953 0.8953 0.6494 0.6494
0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.64401754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20329172
PAW double counting = 18921.99704267 -18777.53242380
entropy T*S EENTRO = 0.04999879
eigenvalues EBANDS = -2133.43799224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49998680 eV
energy without entropy = -383.54998559 energy(sigma->0) = -383.51665306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1064078E-03 (-0.3531544E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480647 magnetization
Broyden mixing:
rms(total) = 0.17449E-03 rms(broyden)= 0.17375E-03
rms(prec ) = 0.21113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
8.4872 5.6561 2.8381 2.8381 2.2379 1.7436 1.4256 1.4256 1.1532 1.1532
0.9437 0.9437 0.8966 0.8966 1.0165 1.0165 0.9276 0.9276 0.8600 0.6506
0.6506 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.65920368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20339203
PAW double counting = 18922.03041741 -18777.56588798
entropy T*S EENTRO = 0.05000622
eigenvalues EBANDS = -2133.42293082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50009321 eV
energy without entropy = -383.55009943 energy(sigma->0) = -383.51676195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6615744E-04 (-0.2132240E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480573 magnetization
Broyden mixing:
rms(total) = 0.18135E-03 rms(broyden)= 0.18123E-03
rms(prec ) = 0.20202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
8.6171 5.9022 3.2246 2.5722 2.0406 2.0406 1.4397 1.4397 1.2451 1.2451
0.9514 0.9514 0.9077 0.9077 1.0912 1.0912 0.9634 0.9634 0.8713 0.8713
0.6494 0.6494 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.66741602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20339453
PAW double counting = 18921.91906390 -18777.45458296
entropy T*S EENTRO = 0.04999849
eigenvalues EBANDS = -2133.41473092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50015936 eV
energy without entropy = -383.55015785 energy(sigma->0) = -383.51682553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2548353E-04 (-0.1129853E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480613 magnetization
Broyden mixing:
rms(total) = 0.12878E-03 rms(broyden)= 0.12869E-03
rms(prec ) = 0.14532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
8.7484 6.2353 3.9060 2.4681 2.3936 2.3936 1.5835 1.5835 1.2886 1.1627
1.1627 0.9677 0.9677 0.9092 0.9092 1.0093 1.0093 0.9647 0.9647 0.8830
0.8830 0.6498 0.6498 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.67052960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20330970
PAW double counting = 18921.91778671 -18777.45326023
entropy T*S EENTRO = 0.05000164
eigenvalues EBANDS = -2133.41160668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50018485 eV
energy without entropy = -383.55018649 energy(sigma->0) = -383.51685206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2385710E-04 (-0.1065655E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480684 magnetization
Broyden mixing:
rms(total) = 0.87691E-04 rms(broyden)= 0.87378E-04
rms(prec ) = 0.95868E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
8.8128 6.5767 4.1189 2.5363 2.3836 2.3836 1.2793 1.2793 1.3943 1.3943
1.1307 1.1307 1.1776 1.1776 0.9445 0.9445 0.9140 0.9140 0.8799 0.8799
0.8648 0.8648 0.6498 0.6498 0.4096 0.4096 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.67589649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20328144
PAW double counting = 18921.90719705 -18777.44264142
entropy T*S EENTRO = 0.05000219
eigenvalues EBANDS = -2133.40626509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50020871 eV
energy without entropy = -383.55021090 energy(sigma->0) = -383.51687610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4187474E-05 (-0.3326150E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1480684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.62240802
-Hartree energ DENC = -20550.67719560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20329876
PAW double counting = 18921.90936282 -18777.44482364
entropy T*S EENTRO = 0.05000219
eigenvalues EBANDS = -2133.40497104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50021289 eV
energy without entropy = -383.55021508 energy(sigma->0) = -383.51688029
--------------------------------------------------------------------------------------------------------
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 -57.5847 2 -57.4220 3 -57.9676 4 -57.6536 5 -57.5713
6 -58.0294 7 -93.0663 8 -93.5226 9 -93.0530 10 -92.7903
11 -92.7723 12 -93.1833 13 -93.5811 14 -93.1349 15 -92.8225
16 -92.7961 17 -79.3673 18 -79.7136 19 -80.4311 20 -80.2446
21 -79.5192 22 -79.8138 23 -80.5064 24 -80.2966 25 -71.9788
26 -72.2240 27 -72.2472 28 -71.9388 29 -72.1547 30 -72.3302
31 -41.7007 32 -41.6062 33 -43.4111 34 -41.2189 35 -41.1743
36 -41.2789 37 -41.7652 38 -41.8002 39 -41.7343 40 -44.7533
41 -44.6881 42 -39.7543 43 -39.7288 44 -39.7061 45 -39.7628
46 -39.7203 47 -39.8007 48 -42.9200 49 -42.9359 50 -42.9080
51 -42.9650 52 -41.7726 53 -41.6851 54 -43.5524 55 -41.3875
56 -41.3286 57 -41.4754 58 -41.8235 59 -41.8537 60 -41.8031
61 -44.8301 62 -44.7369 63 -39.9176 64 -39.8439 65 -39.8435
66 -39.8314 67 -39.7445 68 -39.8054 69 -42.9189 70 -42.9255
71 -43.0330 72 -43.0490
E-fermi : -5.1845 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0670 2.00000
2 -25.0062 2.00000
3 -24.5156 2.00000
4 -24.4497 2.00000
5 -24.1653 2.00000
6 -24.0630 2.00000
7 -23.6561 2.00000
8 -23.5308 2.00000
9 -20.5167 2.00000
10 -20.5118 2.00000
11 -20.3334 2.00000
12 -20.3213 2.00000
13 -19.5499 2.00000
14 -19.5396 2.00000
15 -17.3032 2.00000
16 -17.2281 2.00000
17 -16.8131 2.00000
18 -16.6998 2.00000
19 -16.4079 2.00000
20 -16.2749 2.00000
21 -13.7178 2.00000
22 -13.5923 2.00000
23 -13.3743 2.00000
24 -13.2305 2.00000
25 -12.8087 2.00000
26 -12.7635 2.00000
27 -12.5649 2.00000
28 -12.5107 2.00000
29 -12.2696 2.00000
30 -12.1368 2.00000
31 -11.7095 2.00000
32 -11.6242 2.00000
33 -11.4417 2.00000
34 -11.3527 2.00000
35 -11.3186 2.00000
36 -11.3041 2.00000
37 -10.5644 2.00000
38 -10.5170 2.00000
39 -10.2500 2.00000
40 -10.1753 2.00000
41 -10.0160 2.00000
42 -9.9237 2.00000
43 -9.8588 2.00000
44 -9.7840 2.00000
45 -9.6592 2.00000
46 -9.6380 2.00000
47 -9.5528 2.00000
48 -9.5029 2.00000
49 -9.4527 2.00000
50 -9.3874 2.00000
51 -9.2821 2.00000
52 -9.1877 2.00000
53 -9.1578 2.00000
54 -9.1001 2.00000
55 -9.0808 2.00000
56 -8.9430 2.00000
57 -8.8080 2.00000
58 -8.7174 2.00000
59 -8.6423 2.00000
60 -8.6360 2.00000
61 -8.4762 2.00000
62 -8.4446 2.00000
63 -8.2266 2.00000
64 -8.1873 2.00000
65 -8.1063 2.00000
66 -8.0715 2.00000
67 -7.9282 2.00000
68 -7.9256 2.00000
69 -7.8648 2.00000
70 -7.7899 2.00000
71 -7.5334 2.00000
72 -7.4671 2.00000
73 -7.4355 2.00000
74 -7.3505 2.00000
75 -7.2003 2.00000
76 -7.1092 2.00000
77 -7.0694 2.00000
78 -7.0375 2.00000
79 -6.8815 2.00000
80 -6.8532 2.00000
81 -6.7753 2.00000
82 -6.7309 2.00000
83 -6.7123 2.00000
84 -6.5655 2.00000
85 -6.0999 2.00000
86 -6.0501 2.00000
87 -5.9525 2.00000
88 -5.8938 2.00001
89 -5.3937 2.05850
90 -5.3903 2.05574
91 -5.3444 1.97986
92 -5.3207 1.90589
93 -0.8347 -0.00000
94 -0.7640 -0.00000
95 -0.3729 -0.00000
96 -0.3244 -0.00000
97 -0.2008 -0.00000
98 -0.1088 -0.00000
99 -0.0515 -0.00000
100 -0.0273 -0.00000
101 0.1465 0.00000
102 0.2460 0.00000
103 0.2859 0.00000
104 0.3407 0.00000
105 0.3805 0.00000
106 0.4070 0.00000
107 0.5193 0.00000
108 0.5289 0.00000
109 0.5526 0.00000
110 0.6095 0.00000
111 0.6437 0.00000
112 0.6645 0.00000
113 0.6769 0.00000
114 0.7027 0.00000
115 0.7512 0.00000
116 0.7732 0.00000
117 0.8035 0.00000
118 0.8195 0.00000
119 0.8353 0.00000
120 0.8522 0.00000
121 0.9072 0.00000
122 0.9227 0.00000
123 0.9272 0.00000
124 1.0475 0.00000
125 1.0555 0.00000
126 1.0836 0.00000
127 1.0971 0.00000
128 1.1157 0.00000
129 1.1594 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.202 -0.039 0.015 0.031 -0.006
-3.070 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
0.202 -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
0.031 -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 5022.20624 3841.13178 5330.27152 625.87009 -454.51905 1361.81094
Hartree 7006.70557 5972.99530 7570.98264 527.10037 -382.03778 1314.12734
E(xc) -723.82868 -724.09434 -723.89783 0.27639 -0.29659 -0.08354
Local -14020.52530-11803.10099-14868.52496 -1145.20069 814.88672 -2677.80789
n-local -65.34009 -62.96284 -64.65655 -0.04007 -0.30445 -1.29928
augment 10.96432 10.20211 10.07527 -0.35593 1.46553 -0.05598
Kinetic 2746.12148 2742.07928 2721.78769 -7.45898 20.73925 3.48724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9336982 -10.9869515 -11.1994821 0.1911730 -0.0663517 0.1788263
in kB -1.9464137 -1.9558939 -1.9937285 0.0340326 -0.0118119 0.0318346
external PRESSURE = -1.9653453 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 -.309E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.535E-04 -.231E-04 0.487E-04
0.552E+02 0.183E+03 0.276E+02 -.549E+02 -.180E+03 -.273E+02 -.311E+00 -.303E+01 -.268E+00 -.915E-05 -.735E-04 -.307E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.248E+00 -.500E-04 0.265E-04 0.522E-06
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.187E+00 0.257E+01 -.410E-05 -.113E-04 0.690E-05
0.776E+02 -.575E+02 -.914E+02 -.747E+02 0.569E+02 0.902E+02 -.284E+01 0.609E+00 0.126E+01 0.260E-04 0.185E-04 0.611E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 0.124E-04 -.631E-04 0.778E-04
0.816E+02 0.547E+02 -.145E+01 -.838E+02 -.565E+02 -.138E+00 0.217E+01 0.181E+01 0.158E+01 -.438E-04 -.479E-04 0.146E-04
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.234E+02 0.146E+00 0.287E+01 -.164E+01 -.920E-04 -.696E-05 0.352E-04
-.264E+02 -.159E+03 0.263E+02 0.281E+02 0.162E+03 -.275E+02 -.165E+01 -.243E+01 0.122E+01 0.277E-05 0.111E-03 -.309E-04
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0.554E+02 0.992E+02 0.875E+02 -.572E+02 -.995E+02 -.891E+02 0.180E+01 0.365E+00 0.162E+01 0.105E-03 -.381E-04 0.566E-04
0.777E+02 0.110E+03 -.100E+03 -.790E+02 -.110E+03 0.102E+03 0.143E+01 0.211E+00 -.190E+01 0.161E-03 -.649E-05 0.563E-04
-.889E+02 -.648E+02 0.261E+03 0.125E+03 0.620E+02 -.271E+03 -.360E+02 0.275E+01 0.104E+02 -.390E-04 -.528E-04 -.847E-04
0.718E+02 -.558E+02 -.103E+03 -.787E+02 0.529E+02 0.121E+03 0.690E+01 0.288E+01 -.176E+02 -.688E-04 0.742E-06 -.377E-04
0.620E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 -.376E-04 -.700E-04 -.936E-04
0.231E+03 -.228E+03 -.518E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.853E+01 -.692E-04 -.109E-04 0.122E-03
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-.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.473E+01 -.264E+02 0.139E+02 0.233E+02 -.118E-04 -.113E-03 0.101E-04
-.101E+02 0.493E+02 -.608E+01 0.100E+02 -.509E+02 0.647E+01 0.109E+00 0.162E+01 -.402E+00 0.313E-04 -.591E-04 -.533E-04
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.312E+01 0.374E-05 0.519E-04 0.694E-04
0.426E+01 -.121E+03 0.666E+02 -.180E+02 0.121E+03 -.713E+02 0.138E+02 -.256E+00 0.473E+01 0.221E-03 0.106E-03 0.449E-05
-.359E+02 0.127E+03 -.916E-01 0.349E+02 -.128E+03 0.518E+00 0.105E+01 0.665E+00 -.429E+00 0.146E-03 -.121E-03 0.748E-04
-.651E+02 0.781E+02 -.210E+03 0.518E+02 -.834E+02 0.216E+03 0.133E+02 0.529E+01 -.595E+01 0.126E-04 -.508E-04 -.636E-04
-.712E+02 0.182E+03 0.997E+02 0.573E+02 -.183E+03 -.106E+03 0.139E+02 0.121E+01 0.595E+01 0.267E-04 0.124E-03 0.123E-03
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.223E-04 -.126E-05 0.286E-04
0.863E+01 -.737E+02 -.428E+02 -.750E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.143E-04 0.580E-05 0.229E-04
0.448E+02 -.465E+02 0.773E+02 -.510E+02 0.498E+02 -.813E+02 0.614E+01 -.336E+01 0.394E+01 -.294E-04 0.991E-05 -.375E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 -.272E-05 -.252E-04 0.677E-05
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0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.113E-05 -.235E-04 -.165E-04
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.105E-04 0.805E-06 0.126E-04
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.225E-05 0.162E-04 -.505E-05
0.251E+01 0.677E+02 0.277E+02 0.747E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.199E-04 0.187E-04 0.109E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 -.892E-05 -.631E-05 -.243E-04
0.113E+03 0.307E+00 -.449E+02 -.120E+03 -.218E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.242E-04 0.589E-05 0.101E-04
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.866E+00 0.286E+01 0.183E-04 0.166E-04 -.230E-04
0.763E+01 -.626E+02 -.270E+02 -.770E+01 0.651E+02 0.289E+02 0.613E-01 -.245E+01 -.189E+01 0.735E-05 0.273E-04 0.155E-04
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-.722E+01 0.227E+02 0.562E+02 0.734E+01 -.235E+02 -.592E+02 -.123E+00 0.727E+00 0.299E+01 0.250E-04 -.159E-04 -.319E-04
0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.313E+00 0.194E+01 0.205E+01 0.125E+01 0.218E-05 -.384E-04 -.147E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.316E-04 -.245E-04 0.232E-05
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 -.114E-03 0.471E-04 -.136E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 0.602E-04 0.838E-04 0.867E-04
-.421E+02 -.385E+02 0.687E+02 0.469E+02 0.406E+02 -.736E+02 -.482E+01 -.215E+01 0.489E+01 -.510E-05 0.281E-05 0.116E-04
-.858E+00 -.541E+02 -.594E+02 0.199E+01 0.573E+02 0.657E+02 -.115E+01 -.320E+01 -.634E+01 0.124E-04 -.174E-05 -.294E-04
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.554E+00 -.986E-01 -.523E+01 -.492E-05 0.244E-05 0.107E-04
-.935E+02 0.161E+02 -.781E+01 0.985E+02 -.180E+02 0.696E+01 -.489E+01 0.182E+01 0.845E+00 -.108E-04 -.458E-05 -.419E-05
-.363E+02 -.626E+02 0.745E+02 0.393E+02 0.695E+02 -.774E+02 -.299E+01 -.687E+01 0.289E+01 -.206E-05 -.367E-04 -.118E-04
0.145E+02 -.412E+01 -.813E+02 -.145E+02 0.313E+01 0.866E+02 0.420E-01 0.994E+00 -.529E+01 0.407E-06 -.988E-06 0.552E-04
0.416E+02 0.249E+02 0.518E+01 -.448E+02 -.286E+02 -.751E+01 0.324E+01 0.367E+01 0.235E+01 -.811E-05 -.197E-04 -.123E-05
0.404E+02 -.652E+02 -.103E+02 -.425E+02 0.700E+02 0.948E+01 0.214E+01 -.481E+01 0.787E+00 -.972E-05 0.255E-04 0.139E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.106E-05 -.591E-04 0.320E-04
0.424E+01 -.354E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.228E+00 -.559E+00 -.532E+01 -.201E-05 -.177E-04 0.352E-05
0.620E+02 -.147E+02 -.420E+00 -.668E+02 0.124E+02 -.684E+00 0.474E+01 0.232E+01 0.110E+01 0.300E-04 -.242E-06 0.231E-04
-.353E+02 -.889E+02 0.868E+02 0.373E+02 0.952E+02 -.918E+02 -.203E+01 -.628E+01 0.505E+01 -.619E-05 -.551E-04 -.778E-05
-.371E+02 -.903E+02 -.710E+02 0.374E+02 0.963E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.807E-05 -.360E-04 0.536E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.724E+00 0.158E+00 0.298E+01 0.165E-04 -.183E-04 0.866E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.843E+00 -.171E+01 -.556E-05 -.297E-04 -.628E-05
0.374E+02 0.436E+02 -.238E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.983E+00 0.189E-04 0.996E-06 0.807E-05
0.706E+01 0.130E+01 0.522E+02 -.760E+01 0.492E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 0.180E-04 -.728E-05 0.160E-04
0.374E+02 -.278E+01 -.276E+02 -.397E+02 0.479E+01 0.278E+02 0.231E+01 -.201E+01 -.199E+00 0.364E-04 -.143E-04 0.677E-05
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.394E+00 0.363E-04 0.205E-04 -.242E-04
-.281E+02 -.580E+02 -.551E+02 0.295E+02 0.649E+02 0.568E+02 -.132E+01 -.689E+01 -.168E+01 -.107E-04 -.684E-04 -.264E-04
-.757E+02 0.573E+02 -.448E+02 0.814E+02 -.614E+02 0.463E+02 -.568E+01 0.416E+01 -.149E+01 -.507E-04 0.405E-04 -.475E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 -.313E-04 0.153E-04 0.625E-04
-.350E+02 0.831E+02 -.330E+02 0.369E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 -.133E-04 0.774E-04 -.145E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.587E+02 -.319E+02 -.405E-12 0.256E-12 0.455E-12 -.395E+02 0.587E+02 0.319E+02 0.811E-03 -.127E-02 -.106E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23083 10.56462 4.71040 0.003355 -0.000725 0.002265
7.78904 7.96115 3.97844 -0.003558 -0.002384 0.003067
3.88330 9.14036 3.22924 0.000007 0.002737 -0.001260
19.57632 12.75253 7.47953 0.006896 -0.001001 -0.000793
16.68195 11.59831 7.50158 0.004428 -0.005351 0.021684
18.07737 15.49396 7.47760 0.003183 0.003032 -0.001732
7.84859 9.82474 4.08352 -0.013844 -0.007921 -0.010869
4.83012 10.73428 3.49560 0.001775 0.002045 -0.005178
10.59277 10.80892 5.22497 -0.008536 0.018605 0.005072
13.26558 9.51817 5.23362 -0.005291 0.002267 -0.026602
11.02309 8.46689 7.09075 -0.001109 -0.013624 0.002691
18.39245 11.47584 6.76155 0.013012 -0.002193 0.019826
19.50482 14.48492 6.80644 0.020101 0.011467 0.008324
19.30033 8.42310 6.70725 -0.004236 0.000211 0.012541
17.35331 6.39465 5.65077 -0.020676 0.010654 0.011627
17.19842 7.31193 8.57514 0.045074 0.012154 0.041976
8.22548 10.48539 2.61561 0.002085 -0.013384 -0.006928
9.04830 10.23021 5.14673 0.012053 0.003542 0.003507
5.56537 11.25090 2.08131 -0.002314 0.000037 0.001994
3.77029 11.95726 3.90038 0.005605 -0.000973 0.003484
18.31900 11.64154 5.11682 -0.011878 0.004194 -0.000093
18.98391 9.98098 7.12530 0.006432 0.008365 -0.003822
19.37876 14.26908 5.14935 0.008116 -0.004383 -0.005502
20.93354 15.31251 7.04185 -0.007275 0.004885 0.002877
11.63429 9.55070 5.84945 0.007466 0.001904 -0.004587
10.14900 9.22250 8.37184 -0.001767 -0.000351 0.002360
13.92099 11.11412 5.32313 -0.016044 -0.000749 -0.013415
17.94031 7.37892 6.97892 -0.005054 0.001095 -0.002551
18.25687 7.68815 9.87968 -0.072828 -0.015738 -0.041662
18.40266 5.14071 5.09044 0.018891 -0.019747 -0.001817
5.88226 9.99252 5.58764 0.001770 0.003595 -0.003035
6.46613 11.58150 5.07262 0.000886 -0.001150 -0.003962
7.46054 10.88943 2.15460 -0.002939 -0.000261 -0.002948
7.63439 7.50108 4.96586 -0.003919 -0.004425 0.002205
8.74063 7.58064 3.57690 -0.001683 -0.003614 0.001143
6.98591 7.61953 3.30768 -0.000962 0.001640 0.001767
3.08791 9.26455 2.47843 -0.000121 0.002822 -0.001453
3.41706 8.78578 4.16205 -0.002981 0.002387 -0.000542
4.55535 8.34405 2.87518 -0.002945 -0.002554 -0.001028
5.00984 11.71309 1.43378 -0.001360 0.001285 0.001068
2.91841 11.70990 4.29059 -0.000170 -0.003987 0.001450
11.08438 11.20914 3.87695 0.002838 0.002199 0.003284
10.55826 11.98656 6.14093 -0.000791 -0.009252 -0.003354
13.98796 8.47211 6.02367 0.001403 -0.001110 -0.003271
13.33028 9.17113 3.78196 -0.008278 -0.009747 0.004431
10.07909 7.48361 6.48630 0.001029 0.000636 -0.001030
12.20735 7.78154 7.67957 -0.000998 0.000500 -0.001981
9.20067 9.55238 8.20730 -0.005645 -0.001769 -0.003414
10.62886 9.83105 9.03140 -0.002483 0.002441 0.000257
14.61276 11.41159 4.63797 -0.002812 -0.008552 -0.005473
14.09467 11.55760 6.22233 -0.027278 0.002600 -0.018449
19.45169 12.78255 8.57568 0.004173 0.001728 -0.001354
20.59823 12.37725 7.29262 0.008525 0.008098 -0.000206
18.69099 12.48738 4.78862 -0.001817 -0.001021 -0.000429
16.68407 11.40044 8.58381 0.012782 0.009640 0.007261
16.02431 10.85643 7.02395 0.023047 -0.007366 0.019417
16.24628 12.59625 7.33557 0.004994 -0.005153 0.006122
18.05433 16.50242 7.03656 0.000507 0.002621 -0.000635
18.13868 15.60461 8.57173 0.002755 0.001669 -0.000947
17.11525 15.01101 7.24990 -0.004153 -0.000520 0.000239
19.61660 15.01759 4.57972 0.003196 0.001953 -0.002559
20.94333 16.01340 7.71122 -0.000339 -0.000200 -0.001930
19.64579 8.32179 5.25609 0.001284 0.001243 -0.002291
20.47565 8.01552 7.52911 0.006404 -0.000953 0.003758
16.09967 5.75529 6.14405 0.003719 0.004944 -0.001128
17.10795 7.25185 4.45775 -0.001774 0.006015 -0.006172
16.08319 8.29996 8.67045 -0.005824 -0.005425 -0.000091
16.68438 5.92324 8.75211 -0.000824 -0.008995 -0.002254
18.45282 8.65945 10.10408 0.005561 0.031692 0.004932
19.06632 7.10655 10.07727 0.034305 -0.020661 0.008754
19.14165 5.36229 4.42678 -0.012832 -0.002614 0.003314
18.68940 4.38467 5.70906 -0.010317 0.010953 -0.015951
-----------------------------------------------------------------------------------
total drift: 0.015724 -0.041920 0.013091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5002128927 eV
energy without entropy= -383.5502150836 energy(sigma->0) = -383.51688029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 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 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 719.121
User time (sec): 640.323
System time (sec): 78.798
Elapsed time (sec): 720.712
Maximum memory used (kb): 1305404.
Average memory used (kb): N/A
Minor page faults: 395267
Major page faults: 0
Voluntary context switches: 14088