./iterations/neb0_image03_iter1_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:28:40
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 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 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 0.614 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.215 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207671830 0.528221320 0.314025580
0.259637480 0.398057990 0.265165100
0.129439110 0.457018810 0.215274660
0.652524980 0.637582950 0.498680370
0.555932460 0.579886480 0.499772750
0.602582450 0.774670020 0.498527200
0.261612970 0.491256210 0.272174900
0.160965690 0.536746510 0.233055900
0.353056130 0.540433590 0.348241270
0.442250790 0.476002100 0.349044280
0.367416480 0.423340060 0.472676010
0.613032610 0.573741770 0.450745130
0.650156960 0.724218720 0.453811740
0.643344960 0.421125360 0.447125020
0.578452000 0.319734100 0.376732730
0.573355350 0.365637710 0.571766940
0.274236860 0.524470190 0.174435610
0.301556770 0.511523520 0.343194340
0.185469270 0.562539300 0.138751850
0.125620450 0.597914830 0.259884310
0.610766780 0.582020790 0.341098700
0.632717840 0.498982650 0.475015780
0.645836680 0.713486900 0.343360920
0.697803930 0.765575860 0.469488820
0.387802240 0.477526620 0.389876680
0.338303330 0.461173960 0.558082400
0.464222770 0.555736430 0.355230330
0.598008630 0.368928800 0.465239750
0.608548640 0.384387410 0.658695240
0.613503270 0.257037410 0.339471930
0.196053110 0.499628710 0.372533140
0.215485470 0.579060170 0.338228130
0.248654110 0.544456280 0.143694450
0.254481760 0.375124560 0.331053320
0.291363330 0.379086310 0.238367260
0.232861380 0.380962070 0.220452160
0.102916770 0.463179710 0.165226260
0.113906240 0.439253650 0.277445350
0.151846760 0.417220220 0.191648380
0.166991730 0.585651210 0.095510760
0.097243390 0.585537010 0.285992670
0.369454700 0.560422240 0.258306640
0.351924870 0.599319710 0.409332400
0.466260790 0.423572720 0.401660450
0.444350770 0.458676550 0.252225430
0.335931070 0.374170500 0.432417600
0.406883730 0.389105810 0.511993520
0.306680250 0.477633650 0.547148940
0.354327460 0.491538210 0.602115230
0.487081160 0.570650270 0.309168530
0.470039330 0.577859900 0.415192740
0.648385300 0.639122880 0.571755680
0.686585710 0.618757530 0.486219880
0.623066020 0.624383120 0.319296200
0.556113200 0.569911150 0.571919720
0.533851720 0.542940720 0.467996290
0.541511670 0.629860240 0.488956160
0.601836570 0.825109070 0.469155400
0.604647240 0.780194780 0.571457800
0.570520790 0.750502490 0.483326620
0.653888580 0.750861710 0.305407790
0.698132830 0.800626130 0.514105050
0.654890970 0.416058860 0.350393900
0.682521920 0.400739220 0.501908920
0.536682610 0.287697570 0.409623680
0.570296170 0.362582860 0.297155880
0.536166330 0.415027930 0.577925470
0.556132550 0.296236140 0.583452100
0.615134760 0.432978790 0.673658660
0.635562390 0.355278540 0.671785080
0.638123060 0.268086470 0.295225030
0.623059570 0.219258860 0.380723200
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)
0.20767183 0.52822132 0.31402558
0.25963748 0.39805799 0.26516510
0.12943911 0.45701881 0.21527466
0.65252498 0.63758295 0.49868037
0.55593246 0.57988648 0.49977275
0.60258245 0.77467002 0.49852720
0.26161297 0.49125621 0.27217490
0.16096569 0.53674651 0.23305590
0.35305613 0.54043359 0.34824127
0.44225079 0.47600210 0.34904428
0.36741648 0.42334006 0.47267601
0.61303261 0.57374177 0.45074513
0.65015696 0.72421872 0.45381174
0.64334496 0.42112536 0.44712502
0.57845200 0.31973410 0.37673273
0.57335535 0.36563771 0.57176694
0.27423686 0.52447019 0.17443561
0.30155677 0.51152352 0.34319434
0.18546927 0.56253930 0.13875185
0.12562045 0.59791483 0.25988431
0.61076678 0.58202079 0.34109870
0.63271784 0.49898265 0.47501578
0.64583668 0.71348690 0.34336092
0.69780393 0.76557586 0.46948882
0.38780224 0.47752662 0.38987668
0.33830333 0.46117396 0.55808240
0.46422277 0.55573643 0.35523033
0.59800863 0.36892880 0.46523975
0.60854864 0.38438741 0.65869524
0.61350327 0.25703741 0.33947193
0.19605311 0.49962871 0.37253314
0.21548547 0.57906017 0.33822813
0.24865411 0.54445628 0.14369445
0.25448176 0.37512456 0.33105332
0.29136333 0.37908631 0.23836726
0.23286138 0.38096207 0.22045216
0.10291677 0.46317971 0.16522626
0.11390624 0.43925365 0.27744535
0.15184676 0.41722022 0.19164838
0.16699173 0.58565121 0.09551076
0.09724339 0.58553701 0.28599267
0.36945470 0.56042224 0.25830664
0.35192487 0.59931971 0.40933240
0.46626079 0.42357272 0.40166045
0.44435077 0.45867655 0.25222543
0.33593107 0.37417050 0.43241760
0.40688373 0.38910581 0.51199352
0.30668025 0.47763365 0.54714894
0.35432746 0.49153821 0.60211523
0.48708116 0.57065027 0.30916853
0.47003933 0.57785990 0.41519274
0.64838530 0.63912288 0.57175568
0.68658571 0.61875753 0.48621988
0.62306602 0.62438312 0.31929620
0.55611320 0.56991115 0.57191972
0.53385172 0.54294072 0.46799629
0.54151167 0.62986024 0.48895616
0.60183657 0.82510907 0.46915540
0.60464724 0.78019478 0.57145780
0.57052079 0.75050249 0.48332662
0.65388858 0.75086171 0.30540779
0.69813283 0.80062613 0.51410505
0.65489097 0.41605886 0.35039390
0.68252192 0.40073922 0.50190892
0.53668261 0.28769757 0.40962368
0.57029617 0.36258286 0.29715588
0.53616633 0.41502793 0.57792547
0.55613255 0.29623614 0.58345210
0.61513476 0.43297879 0.67365866
0.63556239 0.35527854 0.67178508
0.63812306 0.26808647 0.29522503
0.62305957 0.21925886 0.38072320
position of ions in cartesian coordinates (Angst):
6.23015490 10.56442640 4.71038370
7.78912440 7.96115980 3.97747650
3.88317330 9.14037620 3.22911990
19.57574940 12.75165900 7.48020555
16.67797380 11.59772960 7.49659125
18.07747350 15.49340040 7.47790800
7.84838910 9.82512420 4.08262350
4.82897070 10.73493020 3.49583850
10.59168390 10.80867180 5.22361905
13.26752370 9.52004200 5.23566420
11.02249440 8.46680120 7.09014015
18.39097830 11.47483540 6.76117695
19.50470880 14.48437440 6.80717610
19.30034880 8.42250720 6.70687530
17.35356000 6.39468200 5.65099095
17.20066050 7.31275420 8.57650410
8.22710580 10.48940380 2.61653415
9.04670310 10.23047040 5.14791510
5.56407810 11.25078600 2.08127775
3.76861350 11.95829660 3.89826465
18.32300340 11.64041580 5.11648050
18.98153520 9.97965300 7.12523670
19.37510040 14.26973800 5.15041380
20.93411790 15.31151720 7.04233230
11.63406720 9.55053240 5.84815020
10.14909990 9.22347920 8.37123600
13.92668310 11.11472860 5.32845495
17.94025890 7.37857600 6.97859625
18.25645920 7.68774820 9.88042860
18.40509810 5.14074820 5.09207895
5.88159330 9.99257420 5.58799710
6.46456410 11.58120340 5.07342195
7.45962330 10.88912560 2.15541675
7.63445280 7.50249120 4.96579980
8.74089990 7.58172620 3.57550890
6.98584140 7.61924140 3.30678240
3.08750310 9.26359420 2.47839390
3.41718720 8.78507300 4.16168025
4.55540280 8.34440440 2.87472570
5.00975190 11.71302420 1.43266140
2.91730170 11.71074020 4.28989005
11.08364100 11.20844480 3.87459960
10.55774610 11.98639420 6.13998600
13.98782370 8.47145440 6.02490675
13.33052310 9.17353100 3.78338145
10.07793210 7.48341000 6.48626400
12.20651190 7.78211620 7.67990280
9.20040750 9.55267300 8.20723410
10.62982380 9.83076420 9.03172845
14.61243480 11.41300540 4.63752795
14.10117990 11.55719800 6.22789110
19.45155900 12.78245760 8.57633520
20.59757130 12.37515060 7.29329820
18.69198060 12.48766240 4.78944300
16.68339600 11.39822300 8.57879580
16.01555160 10.85881440 7.01994435
16.24535010 12.59720480 7.33434240
18.05509710 16.50218140 7.03733100
18.13941720 15.60389560 8.57186700
17.11562370 15.01004980 7.24989930
19.61665740 15.01723420 4.58111685
20.94398490 16.01252260 7.71157575
19.64672910 8.32117720 5.25590850
20.47565760 8.01478440 7.52863380
16.10047830 5.75395140 6.14435520
17.10888510 7.25165720 4.45733820
16.08498990 8.30055860 8.66888205
16.68397650 5.92472280 8.75178150
18.45404280 8.65957580 10.10487990
19.06687170 7.10557080 10.07677620
19.14369180 5.36172940 4.42837545
18.69178710 4.38517720 5.71084800
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2381
Maximum index for augmentation-charges 1421 (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) : 0.1448729E+04 (-0.4419390E+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 = 14193.49405330
-Hartree energ DENC = -19711.93160171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83920486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00184133
eigenvalues EBANDS = -1102.52442031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.72902965 eV
energy without entropy = 1448.72718832 energy(sigma->0) = 1448.72841587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223998E+04 (-0.1148267E+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 = 14193.49405330
-Hartree energ DENC = -19711.93160171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83920486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03399939
eigenvalues EBANDS = -2326.55446116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.73114685 eV
energy without entropy = 224.69714747 energy(sigma->0) = 224.71981372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871467E+03 (-0.5834786E+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 = 14193.49405330
-Hartree energ DENC = -19711.93160171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83920486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02530527
eigenvalues EBANDS = -2913.69247813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.41556424 eV
energy without entropy = -362.44086951 energy(sigma->0) = -362.42399933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094977E+02 (-0.7071675E+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 = 14193.49405330
-Hartree energ DENC = -19711.93160171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83920486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931908
eigenvalues EBANDS = -2984.65626479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36533709 eV
energy without entropy = -433.40465616 energy(sigma->0) = -433.37844345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590848E+01 (-0.1588129E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2851034 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -19711.93160171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83920486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950033
eigenvalues EBANDS = -2986.24729393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95618497 eV
energy without entropy = -434.99568530 energy(sigma->0) = -434.96935174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4591064E+02 (-0.1478927E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3924722 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+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 = 14193.49405330
-Hartree energ DENC = -20140.39007786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13256486
PAW double counting = 10120.25932913 -9974.76564645
entropy T*S EENTRO = 0.04984548
eigenvalues EBANDS = -2532.06731861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04554455 eV
energy without entropy = -389.09539003 energy(sigma->0) = -389.06215971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441529E+01 (-0.1376432E+01)
number of electron 183.9999972 magnetization
augmentation part 6.0992829 magnetization
Broyden mixing:
rms(total) = 0.10403E+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 = 14193.49405330
-Hartree energ DENC = -20283.38401472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33902890
PAW double counting = 15012.71548693 -14867.94295000
entropy T*S EENTRO = 0.02763237
eigenvalues EBANDS = -2393.09495749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60401512 eV
energy without entropy = -385.63164748 energy(sigma->0) = -385.61322591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467581E+01 (-0.2160476E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1959701 magnetization
Broyden mixing:
rms(total) = 0.43462E+00 rms(broyden)= 0.43454E+00
rms(prec ) = 0.45409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2708 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20356.30270295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29827503
PAW double counting = 17223.85960521 -17079.29536487
entropy T*S EENTRO = 0.03921687
eigenvalues EBANDS = -2322.47122195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13643376 eV
energy without entropy = -384.17565063 energy(sigma->0) = -384.14950605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5396799E+00 (-0.1733734E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1680794 magnetization
Broyden mixing:
rms(total) = 0.13773E+00 rms(broyden)= 0.13757E+00
rms(prec ) = 0.15615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
2.2861 1.0955 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20439.08336267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49407797
PAW double counting = 18913.21122124 -18768.95657473
entropy T*S EENTRO = 0.02290345
eigenvalues EBANDS = -2243.02077807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59675389 eV
energy without entropy = -383.61965735 energy(sigma->0) = -383.60438838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7282636E-01 (-0.2669438E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1603431 magnetization
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10347E+00
rms(prec ) = 0.12059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.3101 1.0632 1.0632 0.7796 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20455.52891283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91538415
PAW double counting = 18972.88233604 -18828.59732555
entropy T*S EENTRO = 0.03527071
eigenvalues EBANDS = -2226.96643896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52392753 eV
energy without entropy = -383.55919825 energy(sigma->0) = -383.53568444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1938610E-01 (-0.3045206E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1553418 magnetization
Broyden mixing:
rms(total) = 0.99012E-01 rms(broyden)= 0.98819E-01
rms(prec ) = 0.11650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.2478 1.3302 1.0981 1.0981 0.9102 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20465.04387844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13597718
PAW double counting = 19000.56514860 -18856.25669957
entropy T*S EENTRO = 0.03924884
eigenvalues EBANDS = -2217.68009696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50454143 eV
energy without entropy = -383.54379028 energy(sigma->0) = -383.51762438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2420460E-01 (-0.2469800E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1590621 magnetization
Broyden mixing:
rms(total) = 0.95450E-01 rms(broyden)= 0.95180E-01
rms(prec ) = 0.10878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.1058 1.8232 1.0612 1.0612 0.7297 0.7297 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20479.61512878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35552842
PAW double counting = 18982.56663678 -18838.20211058
entropy T*S EENTRO = 0.04488843
eigenvalues EBANDS = -2203.36591000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48033684 eV
energy without entropy = -383.52522527 energy(sigma->0) = -383.49529965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1924833E-01 (-0.1533859E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1543075 magnetization
Broyden mixing:
rms(total) = 0.64382E-01 rms(broyden)= 0.64091E-01
rms(prec ) = 0.77111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.1215 2.1215 1.0906 1.0906 0.7450 0.7450 0.4458 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20488.78010694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52543303
PAW double counting = 18974.44296238 -18830.05777454
entropy T*S EENTRO = 0.04537511
eigenvalues EBANDS = -2194.37273645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46108851 eV
energy without entropy = -383.50646362 energy(sigma->0) = -383.47621354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1111797E-01 (-0.2568502E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1527083 magnetization
Broyden mixing:
rms(total) = 0.33361E-01 rms(broyden)= 0.33211E-01
rms(prec ) = 0.44401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.6161 2.6161 1.0982 1.0982 0.8916 0.8916 0.8563 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20500.76174648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72195108
PAW double counting = 18967.51256335 -18823.10068381
entropy T*S EENTRO = 0.04357885
eigenvalues EBANDS = -2182.60139242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44997053 eV
energy without entropy = -383.49354938 energy(sigma->0) = -383.46449681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2919961E-02 (-0.1579861E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1503057 magnetization
Broyden mixing:
rms(total) = 0.20138E-01 rms(broyden)= 0.20079E-01
rms(prec ) = 0.27531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.8274 2.6519 1.1343 1.1343 1.0502 0.8886 0.8886 0.5659 0.4237 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20520.10539383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00328436
PAW double counting = 18943.34456469 -18798.89498075
entropy T*S EENTRO = 0.04426768
eigenvalues EBANDS = -2163.57455161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44705057 eV
energy without entropy = -383.49131825 energy(sigma->0) = -383.46180646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4803550E-02 (-0.5729591E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1490860 magnetization
Broyden mixing:
rms(total) = 0.19395E-01 rms(broyden)= 0.19377E-01
rms(prec ) = 0.24901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
3.3373 2.5506 1.1389 1.1389 0.9781 0.9781 0.9654 0.7447 0.7447 0.4122
0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20526.62953409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07394914
PAW double counting = 18932.76947679 -18788.31454816
entropy T*S EENTRO = 0.04572931
eigenvalues EBANDS = -2157.13268601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45185412 eV
energy without entropy = -383.49758343 energy(sigma->0) = -383.46709722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7784689E-02 (-0.3033551E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1485831 magnetization
Broyden mixing:
rms(total) = 0.13851E-01 rms(broyden)= 0.13814E-01
rms(prec ) = 0.17966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
3.7418 2.4938 1.2454 1.2257 1.2257 1.0117 1.0117 0.7972 0.7972 0.6118
0.4171 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20534.36543801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13165749
PAW double counting = 18914.23086186 -18769.76617841
entropy T*S EENTRO = 0.04763260
eigenvalues EBANDS = -2149.47393323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45963881 eV
energy without entropy = -383.50727141 energy(sigma->0) = -383.47551634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7956352E-02 (-0.2440931E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480838 magnetization
Broyden mixing:
rms(total) = 0.10985E-01 rms(broyden)= 0.10959E-01
rms(prec ) = 0.14024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
3.8835 2.5067 1.4105 1.4105 0.9653 0.9653 1.0011 1.0011 0.7906 0.7906
0.5904 0.4165 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20540.02385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17282012
PAW double counting = 18909.00054326 -18764.53534223
entropy T*S EENTRO = 0.04993545
eigenvalues EBANDS = -2143.86745633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46759516 eV
energy without entropy = -383.51753061 energy(sigma->0) = -383.48424031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6021601E-02 (-0.2075048E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480184 magnetization
Broyden mixing:
rms(total) = 0.11375E-01 rms(broyden)= 0.11360E-01
rms(prec ) = 0.13640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
4.0070 2.5690 1.8905 1.0892 1.0892 1.2306 1.0397 1.0397 0.8638 0.8638
0.6317 0.6317 0.4173 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20542.72800491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17867686
PAW double counting = 18908.20902500 -18763.74412161
entropy T*S EENTRO = 0.05103351
eigenvalues EBANDS = -2141.17598451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47361676 eV
energy without entropy = -383.52465028 energy(sigma->0) = -383.49062793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7217492E-02 (-0.3080933E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1476131 magnetization
Broyden mixing:
rms(total) = 0.16560E-01 rms(broyden)= 0.16529E-01
rms(prec ) = 0.18051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
4.2679 2.5046 2.1436 1.2654 1.0250 1.0250 0.9985 0.9985 0.8146 0.8146
0.7375 0.7375 0.5917 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20545.27375860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18276393
PAW double counting = 18910.46654946 -18766.00264920
entropy T*S EENTRO = 0.04967842
eigenvalues EBANDS = -2138.63917716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48083425 eV
energy without entropy = -383.53051267 energy(sigma->0) = -383.49739373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6155410E-03 (-0.1306541E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480517 magnetization
Broyden mixing:
rms(total) = 0.80516E-02 rms(broyden)= 0.80346E-02
rms(prec ) = 0.91101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
4.5740 2.5420 2.2845 1.0019 1.0019 1.2488 1.0585 1.0585 0.8564 0.8564
0.7792 0.7792 0.4172 0.4172 0.5494 0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20546.27780107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18932691
PAW double counting = 18909.85166098 -18765.38684083
entropy T*S EENTRO = 0.05034076
eigenvalues EBANDS = -2137.64389544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48144980 eV
energy without entropy = -383.53179056 energy(sigma->0) = -383.49823005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2456375E-02 (-0.4587178E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1480669 magnetization
Broyden mixing:
rms(total) = 0.75758E-02 rms(broyden)= 0.75613E-02
rms(prec ) = 0.88500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
5.6136 2.8347 2.4391 1.3004 1.3004 1.2166 1.0466 1.0466 0.8118 0.8118
0.7928 0.7928 0.6778 0.6778 0.5950 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20547.42379803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19446927
PAW double counting = 18910.13722315 -18765.67213415
entropy T*S EENTRO = 0.05062617
eigenvalues EBANDS = -2136.50605148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48390617 eV
energy without entropy = -383.53453234 energy(sigma->0) = -383.50078156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5064716E-02 (-0.9195183E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477780 magnetization
Broyden mixing:
rms(total) = 0.65672E-02 rms(broyden)= 0.65476E-02
rms(prec ) = 0.72865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
6.1662 2.8322 2.4014 1.5167 1.5167 1.1933 1.0452 1.0452 0.8979 0.8979
0.8801 0.8801 0.6127 0.6127 0.4170 0.4170 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20549.07406344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19563198
PAW double counting = 18912.76300699 -18768.29738355
entropy T*S EENTRO = 0.04985477
eigenvalues EBANDS = -2134.86177653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48897089 eV
energy without entropy = -383.53882565 energy(sigma->0) = -383.50558914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2622046E-02 (-0.1819834E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477432 magnetization
Broyden mixing:
rms(total) = 0.40078E-02 rms(broyden)= 0.40040E-02
rms(prec ) = 0.45488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
6.8467 3.2170 2.3199 1.8785 1.2410 1.2410 1.1524 1.1524 1.0161 1.0161
0.8505 0.8505 0.6086 0.6086 0.7354 0.7354 0.5884 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20549.69213385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19523056
PAW double counting = 18913.22555742 -18768.75906855
entropy T*S EENTRO = 0.05016840
eigenvalues EBANDS = -2134.24710581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49159293 eV
energy without entropy = -383.54176133 energy(sigma->0) = -383.50831573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3309649E-02 (-0.2320074E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477508 magnetization
Broyden mixing:
rms(total) = 0.24787E-02 rms(broyden)= 0.24684E-02
rms(prec ) = 0.27238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
7.1730 3.4680 2.3564 2.3564 1.4137 1.4137 1.1327 1.0343 1.0343 0.8934
0.8934 0.8278 0.8278 0.7520 0.7520 0.6009 0.4170 0.4170 0.6099 0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.21928283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19032160
PAW double counting = 18915.79487538 -18771.32803403
entropy T*S EENTRO = 0.05016864
eigenvalues EBANDS = -2133.71871025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49490258 eV
energy without entropy = -383.54507122 energy(sigma->0) = -383.51162546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1351561E-02 (-0.8430338E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477671 magnetization
Broyden mixing:
rms(total) = 0.27600E-02 rms(broyden)= 0.27537E-02
rms(prec ) = 0.30002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
7.3442 3.3941 2.3164 2.3164 1.4486 1.4486 1.1900 1.1900 0.9179 0.9179
0.9085 0.9085 0.9632 0.9632 0.6048 0.6048 0.7251 0.7251 0.6061 0.4170
0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.38239629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18840281
PAW double counting = 18916.15382657 -18771.68647297
entropy T*S EENTRO = 0.05025680
eigenvalues EBANDS = -2133.55562996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49625414 eV
energy without entropy = -383.54651094 energy(sigma->0) = -383.51300641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8396816E-03 (-0.4776735E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477983 magnetization
Broyden mixing:
rms(total) = 0.22368E-02 rms(broyden)= 0.22309E-02
rms(prec ) = 0.24544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
7.7028 3.9107 2.2908 2.2908 1.5725 1.4718 1.4718 1.0664 1.0664 0.9887
0.9887 0.9298 0.8708 0.8708 0.8153 0.8153 0.6900 0.6010 0.4170 0.4170
0.6117 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.43197035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18625346
PAW double counting = 18914.78261706 -18770.31486365
entropy T*S EENTRO = 0.05036886
eigenvalues EBANDS = -2133.50525811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49709382 eV
energy without entropy = -383.54746269 energy(sigma->0) = -383.51388345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5611320E-03 (-0.2216834E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477977 magnetization
Broyden mixing:
rms(total) = 0.16076E-02 rms(broyden)= 0.16061E-02
rms(prec ) = 0.17783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
7.9405 4.5892 2.5038 2.5038 1.4963 1.4963 1.3164 1.3164 1.1613 1.0719
1.0719 0.9195 0.9195 0.8378 0.8378 0.6089 0.6089 0.8080 0.8080 0.4170
0.4170 0.6644 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.50392773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18545946
PAW double counting = 18915.29528602 -18770.82773959
entropy T*S EENTRO = 0.05032319
eigenvalues EBANDS = -2133.43281520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49765496 eV
energy without entropy = -383.54797814 energy(sigma->0) = -383.51442935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3668449E-03 (-0.2295482E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477545 magnetization
Broyden mixing:
rms(total) = 0.65595E-03 rms(broyden)= 0.65118E-03
rms(prec ) = 0.72078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
8.1479 4.8946 2.5782 2.5782 1.7528 1.7528 1.5327 1.1453 1.1453 0.9450
0.9450 1.0355 1.0355 0.8524 0.8524 0.6090 0.6090 0.8245 0.8245 0.8157
0.4170 0.4170 0.6797 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.53601976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18461403
PAW double counting = 18915.47256062 -18771.00523663
entropy T*S EENTRO = 0.05023423
eigenvalues EBANDS = -2133.39993319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49802180 eV
energy without entropy = -383.54825603 energy(sigma->0) = -383.51476655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1412022E-03 (-0.5910312E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477253 magnetization
Broyden mixing:
rms(total) = 0.38502E-03 rms(broyden)= 0.38273E-03
rms(prec ) = 0.42999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
8.3146 5.2794 2.6919 2.6919 1.8795 1.8795 1.8442 1.2073 1.0729 1.0729
0.9639 0.9639 0.9985 0.9985 0.8631 0.8631 0.6091 0.6091 0.7890 0.7890
0.4170 0.4170 0.8285 0.6889 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.55711364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18457862
PAW double counting = 18915.56676993 -18771.09960937
entropy T*S EENTRO = 0.05020138
eigenvalues EBANDS = -2133.37874883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49816300 eV
energy without entropy = -383.54836439 energy(sigma->0) = -383.51489680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1197505E-03 (-0.6068386E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477040 magnetization
Broyden mixing:
rms(total) = 0.74670E-03 rms(broyden)= 0.74554E-03
rms(prec ) = 0.82206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
8.4309 5.5593 2.8679 2.6586 1.9624 1.7631 1.7631 1.4750 1.0676 1.0676
0.9537 0.9537 1.0466 1.0466 0.8760 0.8760 0.6090 0.6090 0.8249 0.8249
0.4170 0.4170 0.8267 0.8267 0.6712 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.57773465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18444916
PAW double counting = 18915.42958390 -18770.96251498
entropy T*S EENTRO = 0.05017313
eigenvalues EBANDS = -2133.35799821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49828275 eV
energy without entropy = -383.54845588 energy(sigma->0) = -383.51500713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4769775E-04 (-0.1995252E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477065 magnetization
Broyden mixing:
rms(total) = 0.56006E-03 rms(broyden)= 0.55970E-03
rms(prec ) = 0.61277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
8.5471 5.8055 2.7715 2.7715 2.1781 2.1781 1.6276 1.6276 1.0803 1.0803
0.9829 0.9829 1.0894 1.0894 0.8762 0.8762 0.6091 0.6091 0.8111 0.8111
0.8718 0.8718 0.4170 0.4170 0.7815 0.6815 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.59319309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18456689
PAW double counting = 18915.40870081 -18770.94162999
entropy T*S EENTRO = 0.05016437
eigenvalues EBANDS = -2133.34269834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49833045 eV
energy without entropy = -383.54849483 energy(sigma->0) = -383.51505191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3133728E-04 (-0.1560141E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477099 magnetization
Broyden mixing:
rms(total) = 0.33299E-03 rms(broyden)= 0.33222E-03
rms(prec ) = 0.36339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
8.6121 5.8887 3.2933 2.5974 2.0532 2.0532 1.6468 1.6468 1.3069 1.3069
1.0461 1.0461 0.9569 0.9569 0.6091 0.6091 0.8816 0.8816 1.0177 1.0177
0.4170 0.4170 0.8119 0.8119 0.8112 0.8112 0.6808 0.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.60265110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18461280
PAW double counting = 18915.45096537 -18770.98389214
entropy T*S EENTRO = 0.05017451
eigenvalues EBANDS = -2133.33333014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49836179 eV
energy without entropy = -383.54853630 energy(sigma->0) = -383.51508663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1893495E-04 (-0.1325222E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477131 magnetization
Broyden mixing:
rms(total) = 0.12233E-03 rms(broyden)= 0.12139E-03
rms(prec ) = 0.13863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
8.6919 6.3402 3.6221 2.4139 2.4139 1.8911 1.8911 1.5111 1.5111 1.1352
1.1352 1.1949 0.9497 0.9497 1.0788 1.0788 0.8832 0.8832 0.6091 0.6091
0.4170 0.4170 1.0090 0.8126 0.8126 0.8161 0.8161 0.6016 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.60605312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18463095
PAW double counting = 18915.34728296 -18770.88017603
entropy T*S EENTRO = 0.05019567
eigenvalues EBANDS = -2133.33002005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49838072 eV
energy without entropy = -383.54857639 energy(sigma->0) = -383.51511261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1405089E-04 (-0.1130647E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477202 magnetization
Broyden mixing:
rms(total) = 0.16519E-03 rms(broyden)= 0.16439E-03
rms(prec ) = 0.17998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.8132 6.5848 3.9242 2.5032 2.2365 2.2365 1.8294 1.8294 1.3124 1.3124
1.4003 1.0755 1.0755 0.9529 0.9529 0.6091 0.6091 0.8750 0.8750 0.4170
0.4170 0.9844 0.9844 0.8127 0.8127 0.8740 0.8740 0.6016 0.6939 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.60829616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18463760
PAW double counting = 18915.33517309 -18770.86803175
entropy T*S EENTRO = 0.05021285
eigenvalues EBANDS = -2133.32784930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49839478 eV
energy without entropy = -383.54860762 energy(sigma->0) = -383.51513239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5553011E-05 (-0.3497958E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1477202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.49405330
-Hartree energ DENC = -20550.61055616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18461439
PAW double counting = 18915.32196982 -18770.85480602
entropy T*S EENTRO = 0.05020759
eigenvalues EBANDS = -2133.32558886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49840033 eV
energy without entropy = -383.54860792 energy(sigma->0) = -383.51513619
--------------------------------------------------------------------------------------------------------
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 -57.5872 2 -57.4278 3 -57.9670 4 -57.6556 5 -57.5718
6 -58.0279 7 -93.0710 8 -93.5240 9 -93.0554 10 -92.7925
11 -92.7733 12 -93.1842 13 -93.5810 14 -93.1336 15 -92.8228
16 -92.7874 17 -79.3723 18 -79.7152 19 -80.4311 20 -80.2470
21 -79.5141 22 -79.8133 23 -80.5065 24 -80.2978 25 -71.9771
26 -72.2239 27 -72.2486 28 -71.9366 29 -72.1514 30 -72.3302
31 -41.7006 32 -41.6067 33 -43.4118 34 -41.2224 35 -41.1792
36 -41.2819 37 -41.7639 38 -41.8001 39 -41.7347 40 -44.7528
41 -44.6883 42 -39.7547 43 -39.7264 44 -39.7050 45 -39.7619
46 -39.7224 47 -39.8018 48 -42.9194 49 -42.9335 50 -42.9104
51 -42.9702 52 -41.7721 53 -41.6830 54 -43.5515 55 -41.3842
56 -41.3250 57 -41.4789 58 -41.8221 59 -41.8530 60 -41.8030
61 -44.8311 62 -44.7381 63 -39.9167 64 -39.8447 65 -39.8419
66 -39.8318 67 -39.7359 68 -39.7957 69 -42.9095 70 -42.9156
71 -43.0359 72 -43.0509
E-fermi : -5.1815 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -25.0064 2.00000
3 -24.5166 2.00000
4 -24.4503 2.00000
5 -24.1642 2.00000
6 -24.0658 2.00000
7 -23.6544 2.00000
8 -23.5332 2.00000
9 -20.5160 2.00000
10 -20.5075 2.00000
11 -20.3318 2.00000
12 -20.3188 2.00000
13 -19.5481 2.00000
14 -19.5350 2.00000
15 -17.3018 2.00000
16 -17.2283 2.00000
17 -16.8110 2.00000
18 -16.7005 2.00000
19 -16.4065 2.00000
20 -16.2768 2.00000
21 -13.7169 2.00000
22 -13.5930 2.00000
23 -13.3735 2.00000
24 -13.2292 2.00000
25 -12.8047 2.00000
26 -12.7617 2.00000
27 -12.5665 2.00000
28 -12.5108 2.00000
29 -12.2676 2.00000
30 -12.1350 2.00000
31 -11.7072 2.00000
32 -11.6245 2.00000
33 -11.4418 2.00000
34 -11.3613 2.00000
35 -11.3125 2.00000
36 -11.3110 2.00000
37 -10.5638 2.00000
38 -10.5145 2.00000
39 -10.2484 2.00000
40 -10.1744 2.00000
41 -10.0162 2.00000
42 -9.9235 2.00000
43 -9.8574 2.00000
44 -9.7833 2.00000
45 -9.6602 2.00000
46 -9.6370 2.00000
47 -9.5538 2.00000
48 -9.5022 2.00000
49 -9.4513 2.00000
50 -9.3877 2.00000
51 -9.2783 2.00000
52 -9.1867 2.00000
53 -9.1612 2.00000
54 -9.1015 2.00000
55 -9.0818 2.00000
56 -8.9438 2.00000
57 -8.8072 2.00000
58 -8.7174 2.00000
59 -8.6431 2.00000
60 -8.6354 2.00000
61 -8.4744 2.00000
62 -8.4428 2.00000
63 -8.2257 2.00000
64 -8.1864 2.00000
65 -8.1068 2.00000
66 -8.0720 2.00000
67 -7.9278 2.00000
68 -7.9262 2.00000
69 -7.8668 2.00000
70 -7.7910 2.00000
71 -7.5294 2.00000
72 -7.4662 2.00000
73 -7.4324 2.00000
74 -7.3520 2.00000
75 -7.1968 2.00000
76 -7.1079 2.00000
77 -7.0683 2.00000
78 -7.0444 2.00000
79 -6.8801 2.00000
80 -6.8553 2.00000
81 -6.7724 2.00000
82 -6.7316 2.00000
83 -6.7116 2.00000
84 -6.5678 2.00000
85 -6.0980 2.00000
86 -6.0488 2.00000
87 -5.9544 2.00000
88 -5.8935 2.00001
89 -5.3918 2.05939
90 -5.3907 2.05856
91 -5.3404 1.97723
92 -5.3173 1.90480
93 -0.8344 -0.00000
94 -0.7649 -0.00000
95 -0.3716 -0.00000
96 -0.3240 -0.00000
97 -0.2009 -0.00000
98 -0.1081 -0.00000
99 -0.0527 -0.00000
100 -0.0271 -0.00000
101 0.1455 0.00000
102 0.2459 0.00000
103 0.2862 0.00000
104 0.3410 0.00000
105 0.3804 0.00000
106 0.4087 0.00000
107 0.5207 0.00000
108 0.5306 0.00000
109 0.5533 0.00000
110 0.6094 0.00000
111 0.6450 0.00000
112 0.6652 0.00000
113 0.6760 0.00000
114 0.7022 0.00000
115 0.7514 0.00000
116 0.7734 0.00000
117 0.8024 0.00000
118 0.8196 0.00000
119 0.8354 0.00000
120 0.8526 0.00000
121 0.9079 0.00000
122 0.9231 0.00000
123 0.9276 0.00000
124 1.0457 0.00000
125 1.0562 0.00000
126 1.0831 0.00000
127 1.0982 0.00000
128 1.1150 0.00000
129 1.1605 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 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.102 0.203 -0.039 0.015 0.032 -0.006
-3.068 1.327 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.78987 3840.47714 5329.21416 625.94109 -454.75301 1363.94090
Hartree 7008.00510 5973.18495 7569.41602 526.65558 -382.18435 1315.36636
E(xc) -723.80568 -724.07415 -723.87253 0.27772 -0.29735 -0.08418
Local -14023.46971-11802.79378-14865.68416 -1144.68277 815.25520 -2681.12274
n-local -65.31383 -62.97229 -64.67273 -0.01274 -0.29894 -1.20298
augment 10.96571 10.20798 10.07205 -0.36404 1.46608 -0.06034
Kinetic 2745.97564 2742.10097 2721.55858 -7.62418 20.75688 3.34727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0901487 -11.1064409 -11.2058562 0.1906564 -0.0554836 0.1842902
in kB -1.9742650 -1.9771653 -1.9948632 0.0339406 -0.0098772 0.0328073
external PRESSURE = -1.9820978 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.308E+02 -.107E+03 -.952E+02 0.294E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 0.165E-03 -.880E-05 0.756E-04
0.552E+02 0.183E+03 0.277E+02 -.549E+02 -.180E+03 -.274E+02 -.311E+00 -.301E+01 -.271E+00 0.247E-03 0.604E-04 0.630E-04
0.152E+03 0.112E+03 0.248E+02 -.150E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.248E+00 0.879E-04 0.372E-04 0.172E-04
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.266E+01 -.192E+00 0.258E+01 -.156E-03 0.151E-03 -.533E-04
0.775E+02 -.574E+02 -.909E+02 -.746E+02 0.567E+02 0.896E+02 -.280E+01 0.637E+00 0.132E+01 -.705E-03 0.259E-03 -.371E-03
0.541E+02 -.149E+03 -.633E+02 -.518E+02 0.148E+03 0.620E+02 -.220E+01 0.166E+01 0.125E+01 -.184E-03 -.898E-04 0.191E-04
0.817E+02 0.549E+02 -.110E+01 -.838E+02 -.567E+02 -.469E+00 0.215E+01 0.180E+01 0.158E+01 0.290E-03 0.541E-05 0.108E-03
0.115E+03 0.230E+02 -.220E+02 -.115E+03 -.259E+02 0.236E+02 0.149E+00 0.287E+01 -.163E+01 0.784E-04 -.331E-04 0.645E-04
-.266E+02 -.159E+03 0.265E+02 0.283E+02 0.162E+03 -.277E+02 -.164E+01 -.243E+01 0.119E+01 0.112E-02 -.388E-03 0.166E-03
-.514E+02 0.950E+02 0.754E+02 0.530E+02 -.959E+02 -.763E+02 -.162E+01 0.970E+00 0.878E+00 -.225E-03 0.143E-02 0.272E-03
0.142E+02 0.162E+03 -.753E+02 -.144E+02 -.164E+03 0.767E+02 0.183E+00 0.216E+01 -.139E+01 0.514E-03 0.588E-03 -.890E-03
-.311E+02 -.496E+02 -.471E+02 0.294E+02 0.524E+02 0.475E+02 0.176E+01 -.275E+01 -.378E+00 -.415E-03 0.414E-03 -.239E-03
-.404E+02 -.883E+02 -.565E+02 0.383E+02 0.879E+02 0.591E+02 0.210E+01 0.421E+00 -.260E+01 -.152E-03 -.113E-04 -.715E-04
-.207E+03 0.101E+03 0.502E+02 0.209E+03 -.104E+03 -.517E+02 -.196E+01 0.223E+01 0.148E+01 0.629E-03 0.664E-03 -.492E-03
0.555E+02 0.994E+02 0.877E+02 -.573E+02 -.997E+02 -.893E+02 0.179E+01 0.329E+00 0.158E+01 -.864E-03 0.832E-04 -.541E-03
0.775E+02 0.110E+03 -.999E+02 -.789E+02 -.110E+03 0.102E+03 0.140E+01 0.190E+00 -.198E+01 -.119E-02 -.701E-04 -.290E-03
-.890E+02 -.656E+02 0.260E+03 0.125E+03 0.631E+02 -.271E+03 -.361E+02 0.249E+01 0.104E+02 0.386E-03 -.198E-04 0.171E-03
0.720E+02 -.557E+02 -.104E+03 -.789E+02 0.529E+02 0.121E+03 0.695E+01 0.285E+01 -.177E+02 0.983E-03 -.661E-04 0.635E-04
0.619E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.337E+02 0.875E+01 -.169E+01 0.133E-03 -.433E-04 -.216E-04
0.231E+03 -.228E+03 -.516E+02 -.215E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.113E-03 -.886E-04 0.123E-03
-.299E+02 0.234E+02 0.291E+03 0.148E+02 -.522E+02 -.310E+03 0.151E+02 0.288E+02 0.186E+02 -.617E-03 0.289E-03 -.219E-03
-.202E+03 0.456E+02 -.837E+02 0.207E+03 -.438E+02 0.985E+02 -.529E+01 -.175E+01 -.148E+02 0.855E-05 0.110E-02 -.450E-03
-.832E+02 -.118E+03 0.250E+03 0.724E+02 0.855E+02 -.255E+03 0.108E+02 0.327E+02 0.559E+01 -.248E-03 -.112E-03 -.185E-03
-.307E+03 -.171E+03 -.280E+02 0.333E+03 0.157E+03 0.465E+01 -.264E+02 0.140E+02 0.233E+02 -.141E-03 -.708E-04 0.219E-04
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0.947E+02 0.409E+02 -.202E+03 -.936E+02 -.561E+02 0.205E+03 -.114E+01 0.152E+02 -.308E+01 0.317E-03 0.332E-03 -.577E-03
0.464E+01 -.120E+03 0.661E+02 -.183E+02 0.121E+03 -.707E+02 0.136E+02 -.225E+00 0.458E+01 -.144E-02 0.174E-03 -.397E-03
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0.869E+01 -.737E+02 -.428E+02 -.756E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.439E-04 0.548E-05 0.247E-04
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0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.562E-04 0.807E-05 0.269E-04
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0.489E+02 0.582E+02 0.411E+02 -.527E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.296E-04 -.392E-05 -.965E-05
0.713E+02 0.144E+02 0.468E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.546E+00 0.367E+01 0.218E-04 0.677E-05 -.789E-06
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.205E-04 0.124E-04 0.123E-04
0.248E+01 0.677E+02 0.277E+02 0.777E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.221E-04 0.108E-04 0.187E-07
0.637E+02 -.601E+02 0.933E+02 -.683E+02 0.641E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.276E-05 0.985E-05 -.351E-04
0.113E+03 0.322E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.256E-05 -.959E-05 0.293E-04
-.129E+02 -.343E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.863E+00 0.286E+01 0.178E-03 -.639E-04 0.161E-03
0.760E+01 -.626E+02 -.270E+02 -.766E+01 0.650E+02 0.289E+02 0.603E-01 -.244E+01 -.189E+01 0.171E-03 -.110E-03 -.572E-04
-.138E+02 0.412E+02 -.851E+01 0.153E+02 -.433E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.229E-03 0.293E-03 -.129E-03
-.719E+01 0.227E+02 0.562E+02 0.731E+01 -.234E+02 -.592E+02 -.118E+00 0.727E+00 0.299E+01 -.441E-04 0.222E-03 0.261E-03
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.327E+00 0.194E+01 0.205E+01 0.125E+01 0.873E-04 0.894E-04 -.717E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.123E-05 0.134E-03 -.169E-03
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.675E+01 -.224E+01 0.112E+01 -.299E-04 0.613E-04 -.747E-04
-.189E+02 -.431E+02 -.785E+02 0.222E+02 0.473E+02 0.832E+02 -.338E+01 -.420E+01 -.473E+01 0.794E-04 0.968E-04 -.357E-04
-.417E+02 -.386E+02 0.691E+02 0.465E+02 0.407E+02 -.740E+02 -.478E+01 -.215E+01 0.493E+01 -.686E-03 -.244E-03 0.546E-03
-.713E+00 -.540E+02 -.594E+02 0.185E+01 0.572E+02 0.657E+02 -.116E+01 -.319E+01 -.635E+01 -.270E-03 -.375E-03 -.767E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.552E+00 -.102E+00 -.523E+01 -.400E-04 0.472E-04 0.102E-04
-.935E+02 0.162E+02 -.783E+01 0.984E+02 -.180E+02 0.698E+01 -.489E+01 0.182E+01 0.844E+00 -.607E-05 0.337E-04 -.189E-04
-.361E+02 -.627E+02 0.745E+02 0.391E+02 0.696E+02 -.774E+02 -.297E+01 -.689E+01 0.288E+01 -.808E-04 0.111E-05 -.134E-04
0.144E+02 -.405E+01 -.812E+02 -.144E+02 0.305E+01 0.865E+02 0.245E-01 0.100E+01 -.528E+01 -.132E-03 0.101E-03 -.760E-04
0.415E+02 0.247E+02 0.509E+01 -.447E+02 -.284E+02 -.740E+01 0.326E+01 0.365E+01 0.234E+01 -.279E-03 0.107E-03 -.170E-03
0.402E+02 -.653E+02 -.104E+02 -.424E+02 0.702E+02 0.963E+01 0.212E+01 -.482E+01 0.770E+00 -.145E-03 -.430E-04 -.794E-04
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.869E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.361E-04 -.558E-04 0.139E-04
0.421E+01 -.354E+02 -.735E+02 -.398E+01 0.359E+02 0.788E+02 -.232E+00 -.558E+00 -.533E+01 -.404E-04 -.190E-04 0.487E-05
0.620E+02 -.147E+02 -.431E+00 -.668E+02 0.124E+02 -.674E+00 0.474E+01 0.232E+01 0.111E+01 -.466E-04 -.312E-04 -.263E-05
-.356E+02 -.889E+02 0.867E+02 0.377E+02 0.952E+02 -.918E+02 -.206E+01 -.627E+01 0.505E+01 -.446E-04 -.567E-04 -.304E-06
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.963E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.213E-04 -.289E-04 0.507E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.158E+00 0.298E+01 0.824E-04 0.111E-03 -.110E-03
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.843E+00 -.171E+01 0.190E-03 0.567E-04 -.513E-04
0.374E+02 0.437E+02 -.238E+00 -.400E+02 -.450E+02 0.122E+01 0.262E+01 0.134E+01 -.984E+00 -.232E-03 -.286E-05 -.485E-04
0.705E+01 0.133E+01 0.522E+02 -.759E+01 0.456E+00 -.547E+02 0.538E+00 -.179E+01 0.249E+01 -.166E-03 0.123E-03 -.104E-03
0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.478E+01 0.278E+02 0.231E+01 -.201E+01 -.192E+00 -.318E-03 0.160E-03 -.807E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.390E+00 -.202E-03 -.144E-03 -.209E-04
-.282E+02 -.580E+02 -.551E+02 0.296E+02 0.648E+02 0.567E+02 -.133E+01 -.687E+01 -.167E+01 0.124E-03 0.638E-03 0.166E-03
-.757E+02 0.573E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.510E-03 -.304E-03 0.149E-03
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.478E+01 0.181E-03 0.366E-04 -.186E-03
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.595E-04 -.218E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.585E+02 -.317E+02 0.711E-14 -.426E-12 -.249E-12 -.394E+02 0.585E+02 0.317E+02 -.135E-02 0.645E-02 -.543E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23015 10.56443 4.71038 -0.004043 0.001977 0.002171
7.78912 7.96116 3.97748 -0.009028 0.008324 -0.001753
3.88317 9.14038 3.22912 -0.004849 0.002632 -0.002380
19.57575 12.75166 7.48021 0.000886 -0.008752 -0.002846
16.67797 11.59773 7.49659 0.019761 -0.017587 0.045930
18.07747 15.49340 7.47791 0.007448 0.007459 0.001981
7.84839 9.82512 4.08262 -0.014752 -0.002016 0.005156
4.82897 10.73493 3.49584 0.003357 -0.003702 -0.012303
10.59168 10.80867 5.22362 0.004052 0.018085 0.011438
13.26752 9.52004 5.23566 -0.020489 -0.000509 -0.026449
11.02249 8.46680 7.09014 0.000273 -0.002603 -0.000425
18.39098 11.47484 6.76118 0.012656 -0.000966 0.009038
19.50471 14.48437 6.80718 0.021846 0.010945 0.010094
19.30035 8.42251 6.70688 -0.005462 -0.002956 0.008691
17.35356 6.39468 5.65099 -0.012678 -0.008076 0.003966
17.20066 7.31275 8.57650 0.004459 -0.000166 0.001455
8.22711 10.48940 2.61653 -0.016594 -0.016348 -0.004557
9.04670 10.23047 5.14792 0.017765 0.000119 -0.005864
5.56408 11.25079 2.08128 0.004951 0.000881 -0.001867
3.76861 11.95830 3.89826 0.002007 -0.005851 0.010011
18.32300 11.64042 5.11648 -0.019530 -0.006119 -0.005731
18.98154 9.97965 7.12524 0.008719 0.016303 0.001404
19.37510 14.26974 5.15041 0.017825 -0.005706 -0.009981
20.93412 15.31152 7.04233 -0.015093 -0.002402 -0.001741
11.63407 9.55053 5.84815 0.010169 0.004379 -0.001611
10.14910 9.22348 8.37124 0.003001 -0.001556 0.004212
13.92668 11.11473 5.32845 -0.044847 -0.035655 -0.031894
17.94026 7.37858 6.97860 0.004406 0.006198 0.008870
18.25646 7.68775 9.88043 -0.002726 0.005883 0.006517
18.40510 5.14075 5.09208 -0.006876 -0.005636 0.002567
5.88159 9.99257 5.58800 0.003571 0.000936 -0.009716
6.46456 11.58120 5.07342 0.006232 0.000043 -0.006773
7.45962 10.88913 2.15542 0.005765 0.001196 -0.005234
7.63445 7.50249 4.96580 -0.000668 -0.005054 -0.007523
8.74090 7.58173 3.57551 -0.001638 -0.008592 0.004485
6.98584 7.61924 3.30678 0.002695 0.001907 0.006338
3.08750 9.26359 2.47839 0.000208 0.005406 -0.001173
3.41719 8.78507 4.16168 -0.004191 0.001404 0.002534
4.55540 8.34440 2.87473 0.000045 -0.002014 -0.000352
5.00975 11.71302 1.43266 -0.001109 -0.001783 0.006691
2.91730 11.71074 4.28989 0.003820 -0.001531 0.000143
11.08364 11.20844 3.87460 -0.003628 -0.001256 0.016097
10.55775 11.98639 6.13999 0.000285 -0.011562 -0.009364
13.98782 8.47145 6.02491 -0.001119 0.005663 -0.005540
13.33052 9.17353 3.78338 -0.001358 -0.001972 0.010366
10.07793 7.48341 6.48626 0.003769 0.003429 -0.000714
12.20651 7.78212 7.67990 0.000659 -0.001950 -0.003724
9.20041 9.55267 8.20723 -0.001705 0.001601 0.000362
10.62982 9.83076 9.03173 -0.012715 -0.002757 -0.008986
14.61243 11.41301 4.63753 -0.000710 0.002215 0.015704
14.10118 11.55720 6.22789 -0.017882 0.008904 -0.032139
19.45156 12.78246 8.57634 0.003530 0.000499 0.000912
20.59757 12.37515 7.29330 -0.002437 0.011217 0.000131
18.69198 12.48766 4.78944 0.004120 0.009450 -0.005823
16.68340 11.39822 8.57880 0.000821 0.010895 0.004552
16.01555 10.85881 7.01994 0.051537 -0.000577 0.021668
16.24535 12.59720 7.33434 0.001539 0.006497 0.003570
18.05510 16.50218 7.03733 -0.002116 -0.001828 -0.001866
18.13942 15.60390 8.57187 -0.002007 0.001803 0.004583
17.11562 15.01005 7.24990 -0.004394 0.002864 0.001238
19.61666 15.01723 4.58112 0.002847 0.003650 -0.006131
20.94398 16.01252 7.71158 -0.000668 0.000428 -0.001976
19.64673 8.32118 5.25591 0.000250 0.002580 -0.002232
20.47566 8.01478 7.52863 0.006704 0.000864 0.005573
16.10048 5.75395 6.14436 0.004973 0.006957 -0.005303
17.10889 7.25166 4.45734 -0.002478 0.001511 -0.002867
16.08499 8.30056 8.66888 -0.005381 -0.001924 0.004028
16.68398 5.92472 8.75178 0.002960 -0.010312 -0.000135
18.45404 8.65958 10.10488 -0.001661 -0.001957 -0.004549
19.06687 7.10557 10.07678 0.006136 0.000194 0.004675
19.14369 5.36173 4.42838 -0.002060 0.002575 -0.007952
18.69179 4.38518 5.71085 -0.009152 0.003801 -0.007678
-----------------------------------------------------------------------------------
total drift: 0.029726 -0.034767 0.023612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4984003284 eV
energy without entropy= -383.5486079225 energy(sigma->0) = -383.51513619
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
5 0.673 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 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 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
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 3.176
29 0.961 2.241 0.014 3.217
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 0.155
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 0.165
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 719.557
User time (sec): 634.878
System time (sec): 84.679
Elapsed time (sec): 720.852
Maximum memory used (kb): 1303480.
Average memory used (kb): N/A
Minor page faults: 526956
Major page faults: 0
Voluntary context switches: 14038