./iterations/neb0_image03_iter23_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207695540 0.528231900 0.314028240
0.259633860 0.398057600 0.265233850
0.129443570 0.457018470 0.215283480
0.652545490 0.637626940 0.498631850
0.556075230 0.579915220 0.500135620
0.602579220 0.774700600 0.498505050
0.261619890 0.491235090 0.272240630
0.161007780 0.536711800 0.233037080
0.353097000 0.540451980 0.348341290
0.442179650 0.475903580 0.348891000
0.367437720 0.423344680 0.472719400
0.613085160 0.573798720 0.450773820
0.650163940 0.724251890 0.453761390
0.643339490 0.421154170 0.447144320
0.578443600 0.319718170 0.376707100
0.573266520 0.365588340 0.571627550
0.274178630 0.524253420 0.174368860
0.301612880 0.511508400 0.343108150
0.185515230 0.562545490 0.138754890
0.125681080 0.597858860 0.260036500
0.610622460 0.582081270 0.341121820
0.632803910 0.499053170 0.475022180
0.645967700 0.713449970 0.343283500
0.697781240 0.765630340 0.469456740
0.387811970 0.477535260 0.389968600
0.338299170 0.461119390 0.558124060
0.464017780 0.555702470 0.354848120
0.598012280 0.368957310 0.465295120
0.608575870 0.384413030 0.658661250
0.613412390 0.257041810 0.339354160
0.196077440 0.499626170 0.372506630
0.215542050 0.579075670 0.338170010
0.248687210 0.544472460 0.143635900
0.254479500 0.375048450 0.331057190
0.291353670 0.379027480 0.238467700
0.232864170 0.380977540 0.220517370
0.102931480 0.463231550 0.165228810
0.113901570 0.439291420 0.277472540
0.151844970 0.417201010 0.191680670
0.166994970 0.585654840 0.095592110
0.097282840 0.585491260 0.286043840
0.369481180 0.560459530 0.258476410
0.351943280 0.599326070 0.409397660
0.466266220 0.423607280 0.401572360
0.444341850 0.458547200 0.252127390
0.335972660 0.374180860 0.432420720
0.406914030 0.389074490 0.511970260
0.306689290 0.477617830 0.547153720
0.354293400 0.491555040 0.602093840
0.487092330 0.570573630 0.309203080
0.469804860 0.577881390 0.414788250
0.648390330 0.639128350 0.571708330
0.686609160 0.618871620 0.486171010
0.623030280 0.624368060 0.319236880
0.556137710 0.570031560 0.572277540
0.534167500 0.542813270 0.468286000
0.541544930 0.629808720 0.489044420
0.601808920 0.825122380 0.469099720
0.604620750 0.780233020 0.571447970
0.570506460 0.750553770 0.483326580
0.653886830 0.750882240 0.305306480
0.698109110 0.800671270 0.514076790
0.654857720 0.416092160 0.350408330
0.682523300 0.400778490 0.501946910
0.536653990 0.287770660 0.409601840
0.570262280 0.362594820 0.297182400
0.536103200 0.414994040 0.578039310
0.556147720 0.296157300 0.583477610
0.615089660 0.432971250 0.673600980
0.635539810 0.355332460 0.671820120
0.638048840 0.268115860 0.295111920
0.622974160 0.219231070 0.380594900
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)
0.20769554 0.52823190 0.31402824
0.25963386 0.39805760 0.26523385
0.12944357 0.45701847 0.21528348
0.65254549 0.63762694 0.49863185
0.55607523 0.57991522 0.50013562
0.60257922 0.77470060 0.49850505
0.26161989 0.49123509 0.27224063
0.16100778 0.53671180 0.23303708
0.35309700 0.54045198 0.34834129
0.44217965 0.47590358 0.34889100
0.36743772 0.42334468 0.47271940
0.61308516 0.57379872 0.45077382
0.65016394 0.72425189 0.45376139
0.64333949 0.42115417 0.44714432
0.57844360 0.31971817 0.37670710
0.57326652 0.36558834 0.57162755
0.27417863 0.52425342 0.17436886
0.30161288 0.51150840 0.34310815
0.18551523 0.56254549 0.13875489
0.12568108 0.59785886 0.26003650
0.61062246 0.58208127 0.34112182
0.63280391 0.49905317 0.47502218
0.64596770 0.71344997 0.34328350
0.69778124 0.76563034 0.46945674
0.38781197 0.47753526 0.38996860
0.33829917 0.46111939 0.55812406
0.46401778 0.55570247 0.35484812
0.59801228 0.36895731 0.46529512
0.60857587 0.38441303 0.65866125
0.61341239 0.25704181 0.33935416
0.19607744 0.49962617 0.37250663
0.21554205 0.57907567 0.33817001
0.24868721 0.54447246 0.14363590
0.25447950 0.37504845 0.33105719
0.29135367 0.37902748 0.23846770
0.23286417 0.38097754 0.22051737
0.10293148 0.46323155 0.16522881
0.11390157 0.43929142 0.27747254
0.15184497 0.41720101 0.19168067
0.16699497 0.58565484 0.09559211
0.09728284 0.58549126 0.28604384
0.36948118 0.56045953 0.25847641
0.35194328 0.59932607 0.40939766
0.46626622 0.42360728 0.40157236
0.44434185 0.45854720 0.25212739
0.33597266 0.37418086 0.43242072
0.40691403 0.38907449 0.51197026
0.30668929 0.47761783 0.54715372
0.35429340 0.49155504 0.60209384
0.48709233 0.57057363 0.30920308
0.46980486 0.57788139 0.41478825
0.64839033 0.63912835 0.57170833
0.68660916 0.61887162 0.48617101
0.62303028 0.62436806 0.31923688
0.55613771 0.57003156 0.57227754
0.53416750 0.54281327 0.46828600
0.54154493 0.62980872 0.48904442
0.60180892 0.82512238 0.46909972
0.60462075 0.78023302 0.57144797
0.57050646 0.75055377 0.48332658
0.65388683 0.75088224 0.30530648
0.69810911 0.80067127 0.51407679
0.65485772 0.41609216 0.35040833
0.68252330 0.40077849 0.50194691
0.53665399 0.28777066 0.40960184
0.57026228 0.36259482 0.29718240
0.53610320 0.41499404 0.57803931
0.55614772 0.29615730 0.58347761
0.61508966 0.43297125 0.67360098
0.63553981 0.35533246 0.67182012
0.63804884 0.26811586 0.29511192
0.62297416 0.21923107 0.38059490
position of ions in cartesian coordinates (Angst):
6.23086620 10.56463800 4.71042360
7.78901580 7.96115200 3.97850775
3.88330710 9.14036940 3.22925220
19.57636470 12.75253880 7.47947775
16.68225690 11.59830440 7.50203430
18.07737660 15.49401200 7.47757575
7.84859670 9.82470180 4.08360945
4.83023340 10.73423600 3.49555620
10.59291000 10.80903960 5.22511935
13.26538950 9.51807160 5.23336500
11.02313160 8.46689360 7.09079100
18.39255480 11.47597440 6.76160730
19.50491820 14.48503780 6.80642085
19.30018470 8.42308340 6.70716480
17.35330800 6.39436340 5.65060650
17.19799560 7.31176680 8.57441325
8.22535890 10.48506840 2.61553290
9.04838640 10.23016800 5.14662225
5.56545690 11.25090980 2.08132335
3.77043240 11.95717720 3.90054750
18.31867380 11.64162540 5.11682730
18.98411730 9.98106340 7.12533270
19.37903100 14.26899940 5.14925250
20.93343720 15.31260680 7.04185110
11.63435910 9.55070520 5.84952900
10.14897510 9.22238780 8.37186090
13.92053340 11.11404940 5.32272180
17.94036840 7.37914620 6.97942680
18.25727610 7.68826060 9.87991875
18.40237170 5.14083620 5.09031240
5.88232320 9.99252340 5.58759945
6.46626150 11.58151340 5.07255015
7.46061630 10.88944920 2.15453850
7.63438500 7.50096900 4.96585785
8.74061010 7.58054960 3.57701550
6.98592510 7.61955080 3.30776055
3.08794440 9.26463100 2.47843215
3.41704710 8.78582840 4.16208810
4.55534910 8.34402020 2.87521005
5.00984910 11.71309680 1.43388165
2.91848520 11.70982520 4.29065760
11.08443540 11.20919060 3.87714615
10.55829840 11.98652140 6.14096490
13.98798660 8.47214560 6.02358540
13.33025550 9.17094400 3.78191085
10.07917980 7.48361720 6.48631080
12.20742090 7.78148980 7.67955390
9.20067870 9.55235660 8.20730580
10.62880200 9.83110080 9.03140760
14.61276990 11.41147260 4.63804620
14.09414580 11.55762780 6.22182375
19.45170990 12.78256700 8.57562495
20.59827480 12.37743240 7.29256515
18.69090840 12.48736120 4.78855320
16.68413130 11.40063120 8.58416310
16.02502500 10.85626540 7.02429000
16.24634790 12.59617440 7.33566630
18.05426760 16.50244760 7.03649580
18.13862250 15.60466040 8.57171955
17.11519380 15.01107540 7.24989870
19.61660490 15.01764480 4.57959720
20.94327330 16.01342540 7.71115185
19.64573160 8.32184320 5.25612495
20.47569900 8.01556980 7.52920365
16.09961970 5.75541320 6.14402760
17.10786840 7.25189640 4.45773600
16.08309600 8.29988080 8.67058965
16.68443160 5.92314600 8.75216415
18.45268980 8.65942500 10.10401470
19.06619430 7.10664920 10.07730180
19.14146520 5.36231720 4.42667880
18.68922480 4.38462140 5.70892350
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2385
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) : 0.1448848E+04 (-0.4419513E+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 = 14193.61613727
-Hartree energ DENC = -19711.82070974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84920545
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00161502
eigenvalues EBANDS = -1102.64792966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84827052 eV
energy without entropy = 1448.84665550 energy(sigma->0) = 1448.84773218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224111E+04 (-0.1148321E+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 = 14193.61613727
-Hartree energ DENC = -19711.82070974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84920545
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03519482
eigenvalues EBANDS = -2326.79265883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.73712115 eV
energy without entropy = 224.70192633 energy(sigma->0) = 224.72538954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871967E+03 (-0.5835651E+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 = 14193.61613727
-Hartree energ DENC = -19711.82070974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84920545
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02570910
eigenvalues EBANDS = -2913.97988714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45959287 eV
energy without entropy = -362.48530198 energy(sigma->0) = -362.46816258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092986E+02 (-0.7069811E+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 = 14193.61613727
-Hartree energ DENC = -19711.82070974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84920545
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932786
eigenvalues EBANDS = -2984.92337003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38945701 eV
energy without entropy = -433.42878487 energy(sigma->0) = -433.40256630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590564E+01 (-0.1587854E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2857256 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -19711.82070974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84920545
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951259
eigenvalues EBANDS = -2986.51411886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98002110 eV
energy without entropy = -435.01953370 energy(sigma->0) = -434.99319197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592910E+02 (-0.1479297E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3928333 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21188E+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 = 14193.61613727
-Hartree energ DENC = -20140.36937091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14769955
PAW double counting = 10121.94955543 -9976.45743503
entropy T*S EENTRO = 0.05128433
eigenvalues EBANDS = -2532.23049498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05091875 eV
energy without entropy = -389.10220309 energy(sigma->0) = -389.06801353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444432E+01 (-0.1374181E+01)
number of electron 184.0000002 magnetization
augmentation part 6.0996557 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+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 = 14193.61613727
-Hartree energ DENC = -20283.41272311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35756804
PAW double counting = 15017.04854472 -14872.27859334
entropy T*S EENTRO = 0.02941166
eigenvalues EBANDS = -2393.20853746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60648664 eV
energy without entropy = -385.63589829 energy(sigma->0) = -385.61629052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471142E+01 (-0.2100002E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1959423 magnetization
Broyden mixing:
rms(total) = 0.43380E+00 rms(broyden)= 0.43372E+00
rms(prec ) = 0.45324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2686 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20356.32426976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32023556
PAW double counting = 17229.95547405 -17085.39386740
entropy T*S EENTRO = 0.04500167
eigenvalues EBANDS = -2322.59576167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13534470 eV
energy without entropy = -384.18034637 energy(sigma->0) = -384.15034526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5408167E+00 (-0.1585914E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1682583 magnetization
Broyden mixing:
rms(total) = 0.13958E+00 rms(broyden)= 0.13941E+00
rms(prec ) = 0.15865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.2799 1.1085 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20438.97300362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50794295
PAW double counting = 18915.75898191 -18771.50520105
entropy T*S EENTRO = 0.02943132
eigenvalues EBANDS = -2243.27052242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59452805 eV
energy without entropy = -383.62395937 energy(sigma->0) = -383.60433849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5747785E-01 (-0.4809646E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1608555 magnetization
Broyden mixing:
rms(total) = 0.99561E-01 rms(broyden)= 0.99393E-01
rms(prec ) = 0.11622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.3110 1.1067 1.0186 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20455.45152027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92477311
PAW double counting = 18971.45311776 -18827.16901682
entropy T*S EENTRO = 0.02725004
eigenvalues EBANDS = -2227.17949687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53705019 eV
energy without entropy = -383.56430024 energy(sigma->0) = -383.54613354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4249874E-01 (-0.1030570E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1561932 magnetization
Broyden mixing:
rms(total) = 0.78716E-01 rms(broyden)= 0.78626E-01
rms(prec ) = 0.95206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.2528 1.3243 1.1007 1.1007 0.9021 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20465.76600358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16833072
PAW double counting = 19007.40895075 -18863.10072321
entropy T*S EENTRO = 0.04589756
eigenvalues EBANDS = -2217.10884655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49455145 eV
energy without entropy = -383.54044901 energy(sigma->0) = -383.50985064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1150520E-01 (-0.9839347E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1588817 magnetization
Broyden mixing:
rms(total) = 0.10596E+00 rms(broyden)= 0.10568E+00
rms(prec ) = 0.11955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.0337 1.9269 1.0621 1.0621 0.7502 0.7502 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20481.03675813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40516451
PAW double counting = 18991.09124137 -18846.72657305
entropy T*S EENTRO = 0.05091146
eigenvalues EBANDS = -2202.12487527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48304625 eV
energy without entropy = -383.53395771 energy(sigma->0) = -383.50001674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1896224E-01 (-0.2152847E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1544007 magnetization
Broyden mixing:
rms(total) = 0.76635E-01 rms(broyden)= 0.76260E-01
rms(prec ) = 0.90170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.0905 2.0905 1.0502 1.0502 0.8898 0.8898 0.3799 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20489.73318727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56016048
PAW double counting = 18978.09076129 -18833.70477867
entropy T*S EENTRO = 0.05305012
eigenvalues EBANDS = -2193.58793283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46408401 eV
energy without entropy = -383.51713413 energy(sigma->0) = -383.48176738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1337548E-01 (-0.6801703E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1518114 magnetization
Broyden mixing:
rms(total) = 0.37115E-01 rms(broyden)= 0.36781E-01
rms(prec ) = 0.48291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.5081 2.5081 1.1096 1.1096 0.9288 0.8915 0.8915 0.3531 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20499.40138537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72125917
PAW double counting = 18970.55490233 -18826.14877830
entropy T*S EENTRO = 0.05102201
eigenvalues EBANDS = -2184.08557123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45070853 eV
energy without entropy = -383.50173054 energy(sigma->0) = -383.46771587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3194807E-02 (-0.2225797E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1503583 magnetization
Broyden mixing:
rms(total) = 0.28964E-01 rms(broyden)= 0.28887E-01
rms(prec ) = 0.36077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.6367 2.6367 1.1259 1.1259 0.9593 0.8817 0.8817 0.5558 0.3420 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20516.55790384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97304402
PAW double counting = 18948.95535317 -18804.51476390
entropy T*S EENTRO = 0.04893813
eigenvalues EBANDS = -2167.21002417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44751372 eV
energy without entropy = -383.49645185 energy(sigma->0) = -383.46382643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2761964E-02 (-0.1249489E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1508525 magnetization
Broyden mixing:
rms(total) = 0.41370E-01 rms(broyden)= 0.41284E-01
rms(prec ) = 0.47613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
3.0739 2.5772 1.1384 1.1384 1.0068 1.0068 0.8774 0.8774 0.3598 0.3598
0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20522.00065705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03863311
PAW double counting = 18943.40204361 -18798.95267542
entropy T*S EENTRO = 0.05152185
eigenvalues EBANDS = -2161.84698463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45027569 eV
energy without entropy = -383.50179754 energy(sigma->0) = -383.46744964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4934216E-02 (-0.7903988E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1497404 magnetization
Broyden mixing:
rms(total) = 0.23858E-01 rms(broyden)= 0.23773E-01
rms(prec ) = 0.28525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
3.5186 2.5020 1.4545 1.1224 1.1224 1.0419 1.0419 0.7394 0.7394 0.3522
0.3522 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20530.36657818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12212413
PAW double counting = 18929.81641186 -18785.35801387
entropy T*S EENTRO = 0.04972587
eigenvalues EBANDS = -2153.57672257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45520990 eV
energy without entropy = -383.50493577 energy(sigma->0) = -383.47178519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8969409E-02 (-0.4055199E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1487789 magnetization
Broyden mixing:
rms(total) = 0.11822E-01 rms(broyden)= 0.11784E-01
rms(prec ) = 0.14994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
3.7757 2.4794 1.4990 1.1552 1.1552 1.0099 1.0099 0.8065 0.7563 0.7563
0.3529 0.3529 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20537.53688902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18161341
PAW double counting = 18921.72196796 -18777.26147300
entropy T*S EENTRO = 0.05019737
eigenvalues EBANDS = -2146.47743891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46417931 eV
energy without entropy = -383.51437669 energy(sigma->0) = -383.48091177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5956199E-02 (-0.1539580E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1482907 magnetization
Broyden mixing:
rms(total) = 0.97599E-02 rms(broyden)= 0.97335E-02
rms(prec ) = 0.12345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
4.2362 2.4496 1.7713 1.3539 1.1767 1.1767 0.9253 0.9094 0.9094 0.7516
0.7516 0.3525 0.3525 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20540.82020216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19974933
PAW double counting = 18917.77893899 -18773.31742636
entropy T*S EENTRO = 0.04966927
eigenvalues EBANDS = -2143.21870744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47013551 eV
energy without entropy = -383.51980479 energy(sigma->0) = -383.48669194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1050359E-01 (-0.1224038E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1480383 magnetization
Broyden mixing:
rms(total) = 0.11646E-01 rms(broyden)= 0.11640E-01
rms(prec ) = 0.13250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
5.0700 2.5848 2.1686 1.6745 1.0448 1.0448 1.0524 1.0524 0.7903 0.7903
0.7345 0.7345 0.3526 0.3526 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20545.48246613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21319773
PAW double counting = 18916.96544143 -18772.50274710
entropy T*S EENTRO = 0.04952536
eigenvalues EBANDS = -2138.58143326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48063910 eV
energy without entropy = -383.53016447 energy(sigma->0) = -383.49714756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5611771E-02 (-0.4951623E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1481769 magnetization
Broyden mixing:
rms(total) = 0.41119E-02 rms(broyden)= 0.40817E-02
rms(prec ) = 0.49609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
5.8934 2.6961 2.4002 1.6172 1.0860 1.0860 1.1354 1.1354 0.8618 0.8618
0.8400 0.7229 0.7229 0.3526 0.3526 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20548.10541764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21848703
PAW double counting = 18915.45381968 -18770.98967887
entropy T*S EENTRO = 0.04996728
eigenvalues EBANDS = -2135.97127122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48625087 eV
energy without entropy = -383.53621815 energy(sigma->0) = -383.50290663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4720226E-02 (-0.4395764E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1483058 magnetization
Broyden mixing:
rms(total) = 0.35178E-02 rms(broyden)= 0.35078E-02
rms(prec ) = 0.41742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
6.5163 3.1006 2.4291 1.4074 1.4074 1.3333 1.0703 1.0703 0.9248 0.9248
0.8077 0.8077 0.7725 0.7725 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20549.45123231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21939075
PAW double counting = 18917.40598780 -18772.94143201
entropy T*S EENTRO = 0.05011264
eigenvalues EBANDS = -2134.63164083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49097110 eV
energy without entropy = -383.54108374 energy(sigma->0) = -383.50767531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3696635E-02 (-0.1285660E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1482426 magnetization
Broyden mixing:
rms(total) = 0.36149E-02 rms(broyden)= 0.36136E-02
rms(prec ) = 0.41144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
7.0841 3.3743 2.3814 1.8092 1.8092 1.2555 0.9756 0.9756 1.0396 1.0396
0.8690 0.8690 0.8325 0.7457 0.7457 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.07115138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21465788
PAW double counting = 18920.50832049 -18776.04438168
entropy T*S EENTRO = 0.05002686
eigenvalues EBANDS = -2134.00998276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49466773 eV
energy without entropy = -383.54469459 energy(sigma->0) = -383.51134335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2841258E-02 (-0.1663322E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1482709 magnetization
Broyden mixing:
rms(total) = 0.12151E-02 rms(broyden)= 0.12007E-02
rms(prec ) = 0.14638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
7.5754 3.6418 2.2347 2.2347 1.4358 1.4358 1.1756 1.1756 0.9823 0.9823
0.9070 0.9070 0.8829 0.8829 0.7474 0.7474 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.41952423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20979631
PAW double counting = 18922.50452232 -18778.04027192
entropy T*S EENTRO = 0.04986107
eigenvalues EBANDS = -2133.65973539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49750899 eV
energy without entropy = -383.54737006 energy(sigma->0) = -383.51412935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1227322E-02 (-0.5488026E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1482068 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13890E-02
rms(prec ) = 0.15682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
7.7086 3.6446 2.3499 2.3499 1.5580 1.5580 1.2295 1.2295 0.9726 0.9726
0.9079 0.9079 0.8786 0.8564 0.8564 0.7404 0.7404 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.53497720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20741494
PAW double counting = 18922.56307747 -18778.09871708
entropy T*S EENTRO = 0.04989563
eigenvalues EBANDS = -2133.54327293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49873631 eV
energy without entropy = -383.54863194 energy(sigma->0) = -383.51536819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5151325E-03 (-0.1259171E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481641 magnetization
Broyden mixing:
rms(total) = 0.54376E-03 rms(broyden)= 0.54212E-03
rms(prec ) = 0.67025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
8.0294 4.3224 2.5631 2.5631 1.6120 1.6120 1.4750 0.9940 0.9940 1.1287
1.1287 0.9497 0.9497 0.8487 0.8626 0.8626 0.7476 0.7476 0.3526 0.3526
0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.57966817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20703662
PAW double counting = 18922.25283858 -18777.78842164
entropy T*S EENTRO = 0.04992684
eigenvalues EBANDS = -2133.49880654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49925145 eV
energy without entropy = -383.54917829 energy(sigma->0) = -383.51589373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5015993E-03 (-0.2401395E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481493 magnetization
Broyden mixing:
rms(total) = 0.57866E-03 rms(broyden)= 0.57849E-03
rms(prec ) = 0.66210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
8.2486 4.9561 2.6543 2.6543 1.8136 1.8136 1.2531 1.2316 1.2316 0.9787
0.9787 0.9642 0.9642 0.8555 0.8555 0.8707 0.8707 0.7430 0.7430 0.3526
0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.62385257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20607145
PAW double counting = 18922.37914464 -18777.91474184
entropy T*S EENTRO = 0.04990654
eigenvalues EBANDS = -2133.45412412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49975304 eV
energy without entropy = -383.54965958 energy(sigma->0) = -383.51638856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2036990E-03 (-0.5899483E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481353 magnetization
Broyden mixing:
rms(total) = 0.39612E-03 rms(broyden)= 0.39534E-03
rms(prec ) = 0.45662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
8.4081 5.3005 2.6872 2.6872 1.8359 1.8359 1.3210 1.3210 0.9800 0.9800
1.1817 1.0755 1.0755 0.9015 0.9015 0.8561 0.8657 0.8657 0.7418 0.7418
0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.63779348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20579108
PAW double counting = 18922.13243829 -18777.66805107
entropy T*S EENTRO = 0.04992760
eigenvalues EBANDS = -2133.44011203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49995674 eV
energy without entropy = -383.54988434 energy(sigma->0) = -383.51659928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9415847E-04 (-0.3422481E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481413 magnetization
Broyden mixing:
rms(total) = 0.25917E-03 rms(broyden)= 0.25829E-03
rms(prec ) = 0.29703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
8.4714 5.7668 2.7874 2.6400 2.2572 2.2572 1.4970 1.4970 1.1914 0.9762
0.9762 1.0714 1.0714 0.9394 0.9394 0.8832 0.8832 0.8513 0.8513 0.7426
0.7426 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.64587772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20560191
PAW double counting = 18921.94073609 -18777.47638220
entropy T*S EENTRO = 0.04994801
eigenvalues EBANDS = -2133.43191985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50005090 eV
energy without entropy = -383.54999891 energy(sigma->0) = -383.51670024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7425238E-04 (-0.2165213E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481460 magnetization
Broyden mixing:
rms(total) = 0.14900E-03 rms(broyden)= 0.14832E-03
rms(prec ) = 0.17681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
8.6646 6.0553 3.3927 2.4812 2.4812 1.8827 1.5717 1.5717 0.9742 0.9742
1.1453 1.1453 1.1056 1.1056 0.9421 0.9421 0.8791 0.8791 0.8826 0.8826
0.7431 0.7431 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.65781122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20565647
PAW double counting = 18921.85932218 -18777.39501401
entropy T*S EENTRO = 0.04993988
eigenvalues EBANDS = -2133.42006131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50012515 eV
energy without entropy = -383.55006503 energy(sigma->0) = -383.51677178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3296651E-04 (-0.1498611E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481412 magnetization
Broyden mixing:
rms(total) = 0.13483E-03 rms(broyden)= 0.13449E-03
rms(prec ) = 0.14991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.7056 6.3362 3.7116 2.5194 2.5194 2.1690 2.1690 1.4841 1.4841 0.9755
0.9755 1.2331 0.9677 0.9677 1.0407 1.0407 0.8901 0.8901 0.9039 0.9039
0.8598 0.7427 0.7427 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.66851221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20575829
PAW double counting = 18921.75203181 -18777.28773188
entropy T*S EENTRO = 0.04993203
eigenvalues EBANDS = -2133.40947903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50015812 eV
energy without entropy = -383.55009015 energy(sigma->0) = -383.51680213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1617554E-04 (-0.7882187E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1481402 magnetization
Broyden mixing:
rms(total) = 0.15831E-03 rms(broyden)= 0.15821E-03
rms(prec ) = 0.17072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
8.8707 6.6649 4.3035 2.6126 2.6126 2.0870 2.0870 1.4299 1.4299 1.1693
1.1693 0.9768 0.9768 1.1827 1.0507 1.0507 0.9246 0.9246 0.8789 0.8789
0.8741 0.8741 0.7428 0.7428 0.3526 0.3526 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.67159302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20575165
PAW double counting = 18921.80319982 -18777.33888028
entropy T*S EENTRO = 0.04992788
eigenvalues EBANDS = -2133.40642320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50017430 eV
energy without entropy = -383.55010218 energy(sigma->0) = -383.51681692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7787703E-05 (-0.4349072E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1481402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.61613727
-Hartree energ DENC = -20550.67546619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20573848
PAW double counting = 18921.84849313 -18777.38417723
entropy T*S EENTRO = 0.04992472
eigenvalues EBANDS = -2133.40253786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50018208 eV
energy without entropy = -383.55010680 energy(sigma->0) = -383.51682366
--------------------------------------------------------------------------------------------------------
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 -57.5842 2 -57.4214 3 -57.9676 4 -57.6532 5 -57.5709
6 -58.0297 7 -93.0657 8 -93.5222 9 -93.0532 10 -92.7899
11 -92.7723 12 -93.1829 13 -93.5812 14 -93.1344 15 -92.8239
16 -92.7973 17 -79.3666 18 -79.7132 19 -80.4313 20 -80.2442
21 -79.5192 22 -79.8124 23 -80.5060 24 -80.2975 25 -71.9790
26 -72.2240 27 -72.2473 28 -71.9392 29 -72.1546 30 -72.3300
31 -41.7008 32 -41.6061 33 -43.4109 34 -41.2185 35 -41.1736
36 -41.2788 37 -41.7652 38 -41.7999 39 -41.7340 40 -44.7536
41 -44.6875 42 -39.7547 43 -39.7305 44 -39.7051 45 -39.7638
46 -39.7202 47 -39.8006 48 -42.9201 49 -42.9352 50 -42.9081
51 -42.9654 52 -41.7724 53 -41.6853 54 -43.5520 55 -41.3885
56 -41.3291 57 -41.4745 58 -41.8236 59 -41.8538 60 -41.8028
61 -44.8291 62 -44.7390 63 -39.9186 64 -39.8410 65 -39.8453
66 -39.8321 67 -39.7456 68 -39.8079 69 -42.9211 70 -42.9292
71 -43.0329 72 -43.0476
E-fermi : -5.1849 XC(G=0): -1.0338 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0670 2.00000
2 -25.0063 2.00000
3 -24.5166 2.00000
4 -24.4495 2.00000
5 -24.1643 2.00000
6 -24.0624 2.00000
7 -23.6552 2.00000
8 -23.5302 2.00000
9 -20.5170 2.00000
10 -20.5124 2.00000
11 -20.3330 2.00000
12 -20.3216 2.00000
13 -19.5509 2.00000
14 -19.5400 2.00000
15 -17.3031 2.00000
16 -17.2279 2.00000
17 -16.8132 2.00000
18 -16.6996 2.00000
19 -16.4080 2.00000
20 -16.2746 2.00000
21 -13.7175 2.00000
22 -13.5922 2.00000
23 -13.3740 2.00000
24 -13.2306 2.00000
25 -12.8092 2.00000
26 -12.7640 2.00000
27 -12.5653 2.00000
28 -12.5106 2.00000
29 -12.2700 2.00000
30 -12.1368 2.00000
31 -11.7091 2.00000
32 -11.6242 2.00000
33 -11.4413 2.00000
34 -11.3520 2.00000
35 -11.3211 2.00000
36 -11.3034 2.00000
37 -10.5638 2.00000
38 -10.5172 2.00000
39 -10.2500 2.00000
40 -10.1752 2.00000
41 -10.0159 2.00000
42 -9.9235 2.00000
43 -9.8589 2.00000
44 -9.7840 2.00000
45 -9.6592 2.00000
46 -9.6381 2.00000
47 -9.5525 2.00000
48 -9.5032 2.00000
49 -9.4529 2.00000
50 -9.3874 2.00000
51 -9.2821 2.00000
52 -9.1870 2.00000
53 -9.1573 2.00000
54 -9.0998 2.00000
55 -9.0806 2.00000
56 -8.9431 2.00000
57 -8.8079 2.00000
58 -8.7174 2.00000
59 -8.6422 2.00000
60 -8.6351 2.00000
61 -8.4765 2.00000
62 -8.4447 2.00000
63 -8.2267 2.00000
64 -8.1873 2.00000
65 -8.1065 2.00000
66 -8.0714 2.00000
67 -7.9284 2.00000
68 -7.9254 2.00000
69 -7.8645 2.00000
70 -7.7899 2.00000
71 -7.5349 2.00000
72 -7.4670 2.00000
73 -7.4362 2.00000
74 -7.3503 2.00000
75 -7.2008 2.00000
76 -7.1100 2.00000
77 -7.0697 2.00000
78 -7.0368 2.00000
79 -6.8812 2.00000
80 -6.8531 2.00000
81 -6.7753 2.00000
82 -6.7309 2.00000
83 -6.7121 2.00000
84 -6.5651 2.00000
85 -6.0999 2.00000
86 -6.0497 2.00000
87 -5.9522 2.00000
88 -5.8940 2.00001
89 -5.3940 2.05849
90 -5.3889 2.05416
91 -5.3453 1.98121
92 -5.3211 1.90614
93 -0.8347 -0.00000
94 -0.7637 -0.00000
95 -0.3730 -0.00000
96 -0.3247 -0.00000
97 -0.2009 -0.00000
98 -0.1085 -0.00000
99 -0.0510 -0.00000
100 -0.0273 -0.00000
101 0.1464 0.00000
102 0.2461 0.00000
103 0.2858 0.00000
104 0.3408 0.00000
105 0.3806 0.00000
106 0.4073 0.00000
107 0.5192 0.00000
108 0.5289 0.00000
109 0.5522 0.00000
110 0.6099 0.00000
111 0.6428 0.00000
112 0.6649 0.00000
113 0.6779 0.00000
114 0.7029 0.00000
115 0.7522 0.00000
116 0.7746 0.00000
117 0.8031 0.00000
118 0.8198 0.00000
119 0.8353 0.00000
120 0.8524 0.00000
121 0.9076 0.00000
122 0.9232 0.00000
123 0.9271 0.00000
124 1.0471 0.00000
125 1.0562 0.00000
126 1.0841 0.00000
127 1.0964 0.00000
128 1.1164 0.00000
129 1.1608 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.039 0.015 0.031 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5022.09515 3841.21989 5330.28823 625.84185 -454.52449 1361.40194
Hartree 7006.61870 5972.96135 7571.10001 527.14169 -382.03700 1314.04562
E(xc) -723.83147 -724.09669 -723.90070 0.27643 -0.29622 -0.08186
Local -14020.32264-11803.13109-14868.67621 -1145.23137 814.89206 -2677.35273
n-local -65.34921 -62.96931 -64.66333 -0.04698 -0.31283 -1.34764
augment 10.96441 10.20166 10.07542 -0.35488 1.46574 -0.05306
Kinetic 2746.14367 2742.08626 2721.80385 -7.44403 20.74736 3.53002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9186506 -10.9651759 -11.2099875 0.1827136 -0.0653805 0.1422808
in kB -1.9437349 -1.9520174 -1.9955987 0.0325266 -0.0116390 0.0253288
external PRESSURE = -1.9637837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.963E+02 -.309E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.676E-04 0.214E-05 0.481E-04
0.552E+02 0.183E+03 0.275E+02 -.549E+02 -.180E+03 -.273E+02 -.310E+00 -.303E+01 -.268E+00 -.519E-04 -.675E-04 -.232E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.248E+00 -.494E-04 0.128E-04 0.296E-05
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.184E+00 0.257E+01 0.630E-04 -.931E-04 0.446E-04
0.776E+02 -.575E+02 -.915E+02 -.747E+02 0.569E+02 0.902E+02 -.284E+01 0.609E+00 0.125E+01 0.236E-03 -.717E-04 0.198E-03
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.619E+02 -.221E+01 0.166E+01 0.124E+01 0.529E-04 -.558E-04 0.824E-04
0.816E+02 0.547E+02 -.147E+01 -.838E+02 -.565E+02 -.118E+00 0.217E+01 0.181E+01 0.158E+01 -.105E-03 -.165E-04 -.769E-04
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.234E+02 0.146E+00 0.287E+01 -.164E+01 -.108E-03 0.454E-04 0.803E-04
-.264E+02 -.159E+03 0.263E+02 0.280E+02 0.162E+03 -.275E+02 -.166E+01 -.243E+01 0.122E+01 -.331E-03 0.192E-03 -.208E-04
-.517E+02 0.954E+02 0.755E+02 0.533E+02 -.963E+02 -.764E+02 -.162E+01 0.931E+00 0.861E+00 0.134E-03 -.509E-03 -.818E-04
0.142E+02 0.162E+03 -.754E+02 -.143E+02 -.164E+03 0.768E+02 0.191E+00 0.216E+01 -.137E+01 -.275E-03 -.168E-03 0.487E-03
-.314E+02 -.495E+02 -.468E+02 0.296E+02 0.523E+02 0.473E+02 0.175E+01 -.278E+01 -.448E+00 0.145E-03 -.819E-04 0.648E-04
-.400E+02 -.884E+02 -.563E+02 0.380E+02 0.880E+02 0.589E+02 0.206E+01 0.424E+00 -.262E+01 0.924E-04 -.566E-04 0.348E-04
-.206E+03 0.101E+03 0.503E+02 0.208E+03 -.104E+03 -.517E+02 -.197E+01 0.223E+01 0.149E+01 -.184E-04 -.186E-03 0.296E-03
0.554E+02 0.991E+02 0.874E+02 -.572E+02 -.994E+02 -.890E+02 0.180E+01 0.398E+00 0.165E+01 0.110E-04 0.222E-03 0.289E-03
0.777E+02 0.110E+03 -.100E+03 -.791E+02 -.110E+03 0.102E+03 0.145E+01 0.222E+00 -.184E+01 0.646E-03 0.967E-04 0.591E-03
-.889E+02 -.647E+02 0.261E+03 0.125E+03 0.620E+02 -.271E+03 -.359E+02 0.277E+01 0.104E+02 -.675E-04 -.662E-04 -.622E-04
0.718E+02 -.558E+02 -.103E+03 -.787E+02 0.529E+02 0.121E+03 0.689E+01 0.288E+01 -.176E+02 -.363E-03 0.153E-04 -.105E-04
0.620E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 -.109E-03 -.721E-04 0.156E-04
0.231E+03 -.228E+03 -.519E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 -.199E-05 -.333E-04 0.636E-04
-.289E+02 0.231E+02 0.291E+03 0.135E+02 -.518E+02 -.310E+03 0.153E+02 0.287E+02 0.186E+02 0.280E-03 -.104E-03 0.171E-04
-.202E+03 0.457E+02 -.835E+02 0.207E+03 -.439E+02 0.983E+02 -.538E+01 -.177E+01 -.148E+02 0.901E-04 -.372E-03 0.280E-03
-.839E+02 -.118E+03 0.250E+03 0.734E+02 0.851E+02 -.255E+03 0.105E+02 0.328E+02 0.558E+01 0.133E-03 -.107E-03 -.143E-04
-.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.473E+01 -.264E+02 0.139E+02 0.234E+02 -.184E-04 -.187E-03 -.146E-04
-.101E+02 0.493E+02 -.611E+01 0.100E+02 -.509E+02 0.651E+01 0.108E+00 0.162E+01 -.407E+00 -.364E-03 -.237E-03 0.905E-04
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.313E+01 -.118E-03 -.160E-03 0.317E-03
0.422E+01 -.121E+03 0.666E+02 -.180E+02 0.121E+03 -.713E+02 0.138E+02 -.256E+00 0.475E+01 0.525E-03 -.407E-05 0.129E-03
-.359E+02 0.127E+03 -.347E-01 0.349E+02 -.128E+03 0.432E+00 0.104E+01 0.665E+00 -.424E+00 0.216E-03 -.327E-05 0.637E-03
-.651E+02 0.781E+02 -.210E+03 0.517E+02 -.834E+02 0.215E+03 0.133E+02 0.528E+01 -.594E+01 -.204E-03 -.152E-03 0.183E-03
-.712E+02 0.182E+03 0.997E+02 0.573E+02 -.183E+03 -.106E+03 0.139E+02 0.121E+01 0.595E+01 0.113E-03 0.216E-03 0.269E-03
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.210E-04 0.238E-05 0.193E-04
0.862E+01 -.737E+02 -.428E+02 -.749E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.212E-04 -.100E-05 0.151E-04
0.448E+02 -.465E+02 0.773E+02 -.510E+02 0.499E+02 -.813E+02 0.614E+01 -.337E+01 0.394E+01 0.343E-04 -.271E-04 0.102E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 -.108E-04 -.190E-04 0.330E-05
-.368E+02 0.598E+02 0.338E+02 0.414E+02 -.617E+02 -.357E+02 -.466E+01 0.190E+01 0.197E+01 -.101E-04 -.284E-04 -.106E-04
0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.653E-05 -.163E-04 -.814E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.235E-04 0.447E-05 -.160E-04
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.205E-04 -.114E-05 0.276E-04
0.251E+01 0.677E+02 0.277E+02 0.744E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.355E-05 -.135E-04 -.912E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 -.381E-04 0.113E-04 -.351E-04
0.113E+03 0.306E+00 -.449E+02 -.120E+03 -.218E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 0.462E-04 0.102E-04 -.580E-05
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.866E+00 0.286E+01 -.513E-04 0.290E-04 -.565E-04
0.764E+01 -.626E+02 -.270E+02 -.770E+01 0.651E+02 0.289E+02 0.616E-01 -.245E+01 -.189E+01 -.529E-04 0.413E-04 0.362E-04
-.139E+02 0.411E+02 -.853E+01 0.154E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 0.767E-04 -.109E-03 0.455E-04
-.723E+01 0.227E+02 0.562E+02 0.734E+01 -.235E+02 -.592E+02 -.124E+00 0.727E+00 0.299E+01 0.195E-04 -.801E-04 -.929E-04
0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.311E+00 0.194E+01 0.205E+01 0.125E+01 -.322E-04 -.392E-04 0.343E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.399E-05 -.444E-04 0.659E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.109E-03 -.536E-04 0.602E-04
-.188E+02 -.433E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 -.781E-04 -.926E-04 -.496E-04
-.421E+02 -.385E+02 0.687E+02 0.470E+02 0.406E+02 -.736E+02 -.483E+01 -.215E+01 0.489E+01 0.241E-03 0.942E-04 -.196E-03
-.872E+00 -.542E+02 -.594E+02 0.200E+01 0.574E+02 0.657E+02 -.115E+01 -.320E+01 -.634E+01 0.934E-04 0.138E-03 0.274E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.554E+00 -.986E-01 -.523E+01 0.660E-05 -.215E-04 0.178E-04
-.936E+02 0.161E+02 -.780E+01 0.985E+02 -.180E+02 0.696E+01 -.489E+01 0.182E+01 0.845E+00 -.251E-05 -.221E-04 0.540E-05
-.363E+02 -.626E+02 0.745E+02 0.393E+02 0.694E+02 -.774E+02 -.300E+01 -.686E+01 0.289E+01 0.281E-04 -.231E-04 -.178E-05
0.145E+02 -.412E+01 -.813E+02 -.146E+02 0.314E+01 0.866E+02 0.432E-01 0.994E+00 -.529E+01 0.440E-04 -.341E-04 0.581E-04
0.416E+02 0.249E+02 0.519E+01 -.448E+02 -.286E+02 -.752E+01 0.324E+01 0.367E+01 0.235E+01 0.905E-04 -.316E-04 0.717E-04
0.404E+02 -.652E+02 -.102E+02 -.425E+02 0.700E+02 0.946E+01 0.214E+01 -.480E+01 0.789E+00 0.448E-04 0.146E-04 0.454E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.101E-04 -.179E-04 0.169E-04
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.559E+00 -.532E+01 0.932E-05 -.135E-04 0.334E-04
0.620E+02 -.147E+02 -.420E+00 -.668E+02 0.124E+02 -.684E+00 0.474E+01 0.232E+01 0.110E+01 0.170E-04 -.946E-05 0.206E-04
-.352E+02 -.889E+02 0.868E+02 0.373E+02 0.952E+02 -.918E+02 -.202E+01 -.628E+01 0.505E+01 0.169E-04 -.154E-04 -.174E-04
-.371E+02 -.903E+02 -.711E+02 0.374E+02 0.963E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.450E-05 -.532E-04 -.128E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.724E+00 0.157E+00 0.298E+01 0.127E-04 -.715E-05 0.416E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.558E-04 -.210E-04 0.570E-04
0.374E+02 0.436E+02 -.239E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.983E+00 0.215E-04 0.185E-04 0.485E-04
0.706E+01 0.130E+01 0.522E+02 -.760E+01 0.497E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 0.251E-04 0.832E-05 0.361E-04
0.374E+02 -.278E+01 -.277E+02 -.397E+02 0.479E+01 0.279E+02 0.231E+01 -.202E+01 -.201E+00 0.153E-03 -.606E-04 0.794E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.396E+00 0.105E-03 0.972E-04 0.426E-04
-.281E+02 -.580E+02 -.551E+02 0.294E+02 0.650E+02 0.568E+02 -.132E+01 -.689E+01 -.168E+01 -.765E-04 -.402E-03 -.960E-04
-.757E+02 0.573E+02 -.448E+02 0.814E+02 -.615E+02 0.463E+02 -.569E+01 0.417E+01 -.149E+01 -.329E-03 0.229E-03 -.968E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.964E-04 0.585E-04 -.359E-04
-.350E+02 0.831E+02 -.330E+02 0.369E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.430E+01 0.411E-04 -.366E-04 0.109E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.320E+02 0.199E-12 -.426E-13 0.142E-13 -.395E+02 0.587E+02 0.320E+02 0.989E-03 -.254E-02 0.445E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23087 10.56464 4.71042 0.004454 -0.000631 0.000535
7.78902 7.96115 3.97851 -0.001777 -0.003615 0.003610
3.88331 9.14037 3.22925 0.000890 0.002272 -0.000902
19.57636 12.75254 7.47948 0.007282 0.002999 -0.000485
16.68226 11.59830 7.50203 0.003483 -0.000503 0.016054
18.07738 15.49401 7.47758 0.001603 0.002215 -0.002139
7.84860 9.82470 4.08361 -0.014020 -0.007939 -0.013049
4.83023 10.73424 3.49556 0.000788 0.002016 -0.002950
10.59291 10.80904 5.22512 -0.012360 0.013659 0.002918
13.26539 9.51807 5.23337 -0.001986 0.000137 -0.022269
11.02313 8.46689 7.09079 -0.000353 -0.014476 0.002167
18.39255 11.47597 6.76161 0.013309 -0.006044 0.019882
19.50492 14.48504 6.80642 0.015885 0.007246 0.006116
19.30018 8.42308 6.70716 0.002747 0.004095 0.019776
17.35331 6.39436 5.65061 -0.020158 0.025007 0.021114
17.19800 7.31177 8.57441 0.062475 0.020657 0.075759
8.22536 10.48507 2.61553 0.003261 -0.013331 -0.006839
9.04839 10.23017 5.14662 0.015302 0.005324 0.005210
5.56546 11.25091 2.08132 -0.002196 0.000159 0.001551
3.77043 11.95718 3.90055 0.004592 -0.000568 0.003295
18.31867 11.64163 5.11683 -0.011189 0.005320 0.001284
18.98412 9.98106 7.12533 0.005568 0.009543 -0.005672
19.37903 14.26900 5.14925 0.008437 -0.001824 -0.004933
20.93344 15.31261 7.04185 -0.004037 0.003398 0.000277
11.63436 9.55071 5.84953 0.004791 0.002592 -0.004409
10.14898 9.22239 8.37186 -0.000701 0.002473 0.005256
13.92053 11.11405 5.32272 -0.013698 0.002059 -0.014341
17.94037 7.37915 6.97943 -0.008936 -0.009769 -0.026229
18.25728 7.68826 9.87992 -0.110660 -0.024365 -0.069417
18.40237 5.14084 5.09031 0.027688 -0.030971 -0.000787
5.88232 9.99252 5.58760 0.001052 0.003099 -0.001428
6.46626 11.58151 5.07255 0.000499 -0.000923 -0.003603
7.46062 10.88945 2.15454 -0.003501 -0.000464 -0.002742
7.63439 7.50097 4.96586 -0.004258 -0.004359 0.002909
8.74061 7.58055 3.57702 -0.002311 -0.002937 0.001071
6.98593 7.61955 3.30776 -0.002004 0.001296 0.000794
3.08794 9.26463 2.47843 -0.000426 0.002620 -0.001727
3.41705 8.78583 4.16209 -0.002736 0.002656 -0.001122
4.55535 8.34402 2.87521 -0.003499 -0.002284 -0.000987
5.00985 11.71310 1.43388 -0.001589 0.001686 0.000341
2.91849 11.70983 4.29066 0.000687 -0.003922 0.000976
11.08444 11.20919 3.87715 0.003491 0.002796 0.002044
10.55830 11.98652 6.14096 -0.000931 -0.007041 -0.001304
13.98799 8.47215 6.02359 0.000667 -0.000316 -0.004406
13.33026 9.17094 3.78191 -0.008773 -0.010653 0.001619
10.07918 7.48362 6.48631 0.000742 0.000328 -0.001251
12.20742 7.78149 7.67955 -0.001354 0.000765 -0.001952
9.20068 9.55236 8.20731 -0.006071 -0.002115 -0.003887
10.62880 9.83110 9.03141 -0.003376 0.000503 -0.001531
14.61277 11.41147 4.63805 -0.002743 -0.009285 -0.007617
14.09415 11.55763 6.22182 -0.027848 0.002913 -0.014957
19.45171 12.78257 8.57562 0.004240 0.001571 -0.001512
20.59827 12.37743 7.29257 0.010089 0.007191 -0.000360
18.69091 12.48736 4.78855 -0.002483 -0.002091 0.000046
16.68413 11.40063 8.58416 0.013612 0.008783 0.010863
16.02503 10.85627 7.02429 0.020086 -0.009015 0.018757
16.24635 12.59617 7.33567 0.005767 -0.007528 0.006703
18.05427 16.50245 7.03650 0.000679 0.003051 -0.000505
18.13862 15.60466 8.57172 0.003075 0.001747 -0.001445
17.11519 15.01108 7.24990 -0.002652 -0.000301 0.000343
19.61660 15.01764 4.57960 0.002594 -0.000071 -0.001053
20.94327 16.01343 7.71115 -0.000056 0.003485 0.001513
19.64573 8.32184 5.25612 0.000524 0.000439 -0.003890
20.47570 8.01557 7.52920 0.003897 -0.000330 0.001032
16.09962 5.75541 6.14403 0.002820 0.004238 -0.000175
17.10787 7.25190 4.45774 -0.001379 0.005613 -0.004557
16.08310 8.29988 8.67059 -0.008038 -0.004742 -0.000258
16.68443 5.92315 8.75216 -0.002301 -0.010736 -0.002681
18.45269 8.65943 10.10401 0.009949 0.043641 0.008744
19.06619 7.10665 10.07730 0.050761 -0.030019 0.012764
19.14147 5.36232 4.42668 -0.014544 -0.002360 0.004195
18.68922 4.38462 5.70892 -0.012842 0.015933 -0.020146
-----------------------------------------------------------------------------------
total drift: 0.016100 -0.041428 0.014391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5001820844 eV
energy without entropy= -383.5501068035 energy(sigma->0) = -383.51682366
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 719.434
User time (sec): 646.950
System time (sec): 72.484
Elapsed time (sec): 721.501
Maximum memory used (kb): 1303412.
Average memory used (kb): N/A
Minor page faults: 390969
Major page faults: 0
Voluntary context switches: 13282