iterations/neb0_image02_iter61_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:47:41
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.458 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.507- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.652 0.724 0.457- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.581 0.320 0.380- 66 1.48 65 1.49 30 1.73 28 1.76
16 0.576 0.364 0.575- 68 1.49 67 1.50 29 1.70 28 1.76
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.338- 9 1.65 7 1.65
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.767 0.472- 62 0.97 13 1.67
25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.01 51 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.661- 69 1.03 70 1.04 16 1.70
30 0.615 0.256 0.341- 72 1.01 71 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.251 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.256- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.49
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.493 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.01
51 0.466 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.623 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.538 0.541 0.476- 5 1.10
57 0.544 0.628 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.48
67 0.538 0.413 0.583- 16 1.50
68 0.560 0.295 0.587- 16 1.49
69 0.617 0.433 0.678- 29 1.03
70 0.639 0.355 0.677- 29 1.04
71 0.640 0.267 0.297- 30 1.02
72 0.624 0.218 0.382- 30 1.01
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)
0.205442740 0.529023470 0.309253550
0.256908570 0.398164160 0.262161110
0.126688700 0.457514490 0.211584190
0.655449120 0.637751030 0.502521930
0.559017630 0.579221110 0.506958310
0.604872160 0.774845310 0.502607320
0.259299980 0.491359700 0.268200150
0.158404090 0.537053230 0.229102440
0.350774070 0.541192910 0.344768330
0.439648640 0.475736420 0.343932410
0.365399240 0.424009570 0.468745190
0.615762500 0.573639970 0.456420310
0.652468790 0.724414900 0.457448920
0.646360590 0.420943100 0.451646260
0.580947800 0.319912970 0.379894380
0.576351950 0.364290020 0.575477750
0.271632130 0.522529190 0.169180310
0.299439390 0.512162960 0.338433830
0.182288900 0.562752110 0.134104850
0.123249670 0.598009750 0.257969530
0.611581980 0.582162040 0.347093770
0.636158800 0.499050760 0.479432490
0.648115470 0.713190440 0.347183600
0.699949770 0.766602980 0.471803380
0.385600760 0.478658680 0.386457930
0.335744000 0.461033250 0.554266260
0.461830440 0.555253110 0.348855760
0.601046160 0.368548450 0.468899910
0.611193440 0.384204630 0.660822320
0.615037310 0.256078980 0.341362730
0.193782370 0.501071440 0.368254430
0.213306000 0.579971950 0.332968970
0.246539360 0.544415650 0.139088880
0.251450280 0.374734230 0.327638760
0.288583580 0.378967260 0.235383350
0.230166930 0.381669990 0.216913710
0.100425850 0.464163080 0.161132620
0.110789290 0.439870990 0.273427310
0.148918110 0.417486940 0.188039770
0.163624740 0.586416060 0.091867460
0.094786520 0.585181100 0.283168500
0.367417470 0.561770840 0.255592490
0.349363290 0.599875490 0.406129330
0.463629660 0.423128200 0.395935060
0.441397880 0.457780540 0.247355080
0.334239910 0.374679540 0.427986740
0.405024000 0.389713390 0.508030590
0.304042020 0.476874490 0.541850310
0.351007500 0.492533540 0.597855820
0.485303610 0.570002680 0.304272100
0.466439280 0.578452160 0.408614540
0.651641450 0.639112710 0.575661560
0.689660040 0.619887560 0.489163600
0.624819940 0.623364020 0.323844740
0.558728820 0.570676540 0.579424420
0.537634340 0.541063940 0.475791680
0.543978440 0.628486110 0.493950930
0.604212500 0.825257090 0.473040170
0.607115340 0.780664600 0.575528650
0.572691360 0.750786110 0.487942890
0.656596600 0.750092410 0.308899770
0.700424110 0.800861450 0.517786730
0.657614880 0.415907990 0.355074690
0.685462040 0.400720200 0.506492350
0.539170160 0.288723830 0.413942800
0.573155560 0.363114580 0.301099910
0.538315150 0.412510920 0.582815730
0.559674280 0.294512290 0.587451880
0.617092710 0.433434960 0.677957350
0.638701530 0.354893670 0.676875180
0.639776090 0.267161710 0.297457370
0.624310160 0.218000960 0.381510960
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)
0.20544274 0.52902347 0.30925355
0.25690857 0.39816416 0.26216111
0.12668870 0.45751449 0.21158419
0.65544912 0.63775103 0.50252193
0.55901763 0.57922111 0.50695831
0.60487216 0.77484531 0.50260732
0.25929998 0.49135970 0.26820015
0.15840409 0.53705323 0.22910244
0.35077407 0.54119291 0.34476833
0.43964864 0.47573642 0.34393241
0.36539924 0.42400957 0.46874519
0.61576250 0.57363997 0.45642031
0.65246879 0.72441490 0.45744892
0.64636059 0.42094310 0.45164626
0.58094780 0.31991297 0.37989438
0.57635195 0.36429002 0.57547775
0.27163213 0.52252919 0.16918031
0.29943939 0.51216296 0.33843383
0.18228890 0.56275211 0.13410485
0.12324967 0.59800975 0.25796953
0.61158198 0.58216204 0.34709377
0.63615880 0.49905076 0.47943249
0.64811547 0.71319044 0.34718360
0.69994977 0.76660298 0.47180338
0.38560076 0.47865868 0.38645793
0.33574400 0.46103325 0.55426626
0.46183044 0.55525311 0.34885576
0.60104616 0.36854845 0.46889991
0.61119344 0.38420463 0.66082232
0.61503731 0.25607898 0.34136273
0.19378237 0.50107144 0.36825443
0.21330600 0.57997195 0.33296897
0.24653936 0.54441565 0.13908888
0.25145028 0.37473423 0.32763876
0.28858358 0.37896726 0.23538335
0.23016693 0.38166999 0.21691371
0.10042585 0.46416308 0.16113262
0.11078929 0.43987099 0.27342731
0.14891811 0.41748694 0.18803977
0.16362474 0.58641606 0.09186746
0.09478652 0.58518110 0.28316850
0.36741747 0.56177084 0.25559249
0.34936329 0.59987549 0.40612933
0.46362966 0.42312820 0.39593506
0.44139788 0.45778054 0.24735508
0.33423991 0.37467954 0.42798674
0.40502400 0.38971339 0.50803059
0.30404202 0.47687449 0.54185031
0.35100750 0.49253354 0.59785582
0.48530361 0.57000268 0.30427210
0.46643928 0.57845216 0.40861454
0.65164145 0.63911271 0.57566156
0.68966004 0.61988756 0.48916360
0.62481994 0.62336402 0.32384474
0.55872882 0.57067654 0.57942442
0.53763434 0.54106394 0.47579168
0.54397844 0.62848611 0.49395093
0.60421250 0.82525709 0.47304017
0.60711534 0.78066460 0.57552865
0.57269136 0.75078611 0.48794289
0.65659660 0.75009241 0.30889977
0.70042411 0.80086145 0.51778673
0.65761488 0.41590799 0.35507469
0.68546204 0.40072020 0.50649235
0.53917016 0.28872383 0.41394280
0.57315556 0.36311458 0.30109991
0.53831515 0.41251092 0.58281573
0.55967428 0.29451229 0.58745188
0.61709271 0.43343496 0.67795735
0.63870153 0.35489367 0.67687518
0.63977609 0.26716171 0.29745737
0.62431016 0.21800096 0.38151096
position of ions in cartesian coordinates (Angst):
6.16328220 10.58046940 4.63880325
7.70725710 7.96328320 3.93241665
3.80066100 9.15028980 3.17376285
19.66347360 12.75502060 7.53782895
16.77052890 11.58442220 7.60437465
18.14616480 15.49690620 7.53910980
7.77899940 9.82719400 4.02300225
4.75212270 10.74106460 3.43653660
10.52322210 10.82385820 5.17152495
13.18945920 9.51472840 5.15898615
10.96197720 8.48019140 7.03117785
18.47287500 11.47279940 6.84630465
19.57406370 14.48829800 6.86173380
19.39081770 8.41886200 6.77469390
17.42843400 6.39825940 5.69841570
17.29055850 7.28580040 8.63216625
8.14896390 10.45058380 2.53770465
8.98318170 10.24325920 5.07650745
5.46866700 11.25504220 2.01157275
3.69749010 11.96019500 3.86954295
18.34745940 11.64324080 5.20640655
19.08476400 9.98101520 7.19148735
19.44346410 14.26380880 5.20775400
20.99849310 15.33205960 7.07705070
11.56802280 9.57317360 5.79686895
10.07232000 9.22066500 8.31399390
13.85491320 11.10506220 5.23283640
18.03138480 7.37096900 7.03349865
18.33580320 7.68409260 9.91233480
18.45111930 5.12157960 5.12044095
5.81347110 10.02142880 5.52381645
6.39918000 11.59943900 4.99453455
7.39618080 10.88831300 2.08633320
7.54350840 7.49468460 4.91458140
8.65750740 7.57934520 3.53075025
6.90500790 7.63339980 3.25370565
3.01277550 9.28326160 2.41698930
3.32367870 8.79741980 4.10140965
4.46754330 8.34973880 2.82059655
4.90874220 11.72832120 1.37801190
2.84359560 11.70362200 4.24752750
11.02252410 11.23541680 3.83388735
10.48089870 11.99750980 6.09193995
13.90888980 8.46256400 5.93902590
13.24193640 9.15561080 3.71032620
10.02719730 7.49359080 6.41980110
12.15072000 7.79426780 7.62045885
9.12126060 9.53748980 8.12775465
10.53022500 9.85067080 8.96783730
14.55910830 11.40005360 4.56408150
13.99317840 11.56904320 6.12921810
19.54924350 12.78225420 8.63492340
20.68980120 12.39775120 7.33745400
18.74459820 12.46728040 4.85767110
16.76186460 11.41353080 8.69136630
16.12903020 10.82127880 7.13687520
16.31935320 12.56972220 7.40926395
18.12637500 16.50514180 7.09560255
18.21346020 15.61329200 8.63292975
17.18074080 15.01572220 7.31914335
19.69789800 15.00184820 4.63349655
21.01272330 16.01722900 7.76680095
19.72844640 8.31815980 5.32612035
20.56386120 8.01440400 7.59738525
16.17510480 5.77447660 6.20914200
17.19466680 7.26229160 4.51649865
16.14945450 8.25021840 8.74223595
16.79022840 5.89024580 8.81177820
18.51278130 8.66869920 10.16936025
19.16104590 7.09787340 10.15312770
19.19328270 5.34323420 4.46186055
18.72930480 4.36001920 5.72266440
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2387
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447281E+04 (-0.4419130E+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 = 13977.42922255
-Hartree energ DENC = -19496.63355775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71108897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00793419
eigenvalues EBANDS = -1103.08372722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.28091292 eV
energy without entropy = 1447.27297872 energy(sigma->0) = 1447.27826819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223523E+04 (-0.1146422E+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 = 13977.42922255
-Hartree energ DENC = -19496.63355775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71108897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05421579
eigenvalues EBANDS = -2326.65264122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.75828052 eV
energy without entropy = 223.70406473 energy(sigma->0) = 223.74020859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868874E+03 (-0.5837813E+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 = 13977.42922255
-Hartree energ DENC = -19496.63355775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71108897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03485832
eigenvalues EBANDS = -2913.52063812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.12907385 eV
energy without entropy = -363.16393217 energy(sigma->0) = -363.14069329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7028542E+02 (-0.7003892E+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 = 13977.42922255
-Hartree energ DENC = -19496.63355775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71108897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03860422
eigenvalues EBANDS = -2983.80980435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41449418 eV
energy without entropy = -433.45309840 energy(sigma->0) = -433.42736225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571440E+01 (-0.1568969E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2823974 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -19496.63355775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71108897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03871190
eigenvalues EBANDS = -2985.38135176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98593391 eV
energy without entropy = -435.02464581 energy(sigma->0) = -434.99883788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592120E+02 (-0.1480381E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3881597 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -19925.44874111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01379969
PAW double counting = 10126.89021224 -9981.39913530
entropy T*S EENTRO = 0.05037497
eigenvalues EBANDS = -2530.84217107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06473244 eV
energy without entropy = -389.11510741 energy(sigma->0) = -389.08152409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470768E+01 (-0.1344903E+01)
number of electron 184.0000006 magnetization
augmentation part 6.0975425 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20068.15359821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21639113
PAW double counting = 15024.41311862 -14879.64242794
entropy T*S EENTRO = 0.02834261
eigenvalues EBANDS = -2392.12671832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59396397 eV
energy without entropy = -385.62230658 energy(sigma->0) = -385.60341151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480421E+01 (-0.2034290E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1927314 magnetization
Broyden mixing:
rms(total) = 0.42971E+00 rms(broyden)= 0.42964E+00
rms(prec ) = 0.44904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.2793 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20141.48327664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21642822
PAW double counting = 17246.05662799 -17101.49466582
entropy T*S EENTRO = 0.04321642
eigenvalues EBANDS = -2321.12280086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11354254 eV
energy without entropy = -384.15675897 energy(sigma->0) = -384.12794802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5428569E+00 (-0.1437913E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1646750 magnetization
Broyden mixing:
rms(total) = 0.13316E+00 rms(broyden)= 0.13301E+00
rms(prec ) = 0.15219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.2868 1.1151 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20224.55649423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42912957
PAW double counting = 18936.84253148 -18792.58699885
entropy T*S EENTRO = 0.02766690
eigenvalues EBANDS = -2241.39744865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57068563 eV
energy without entropy = -383.59835253 energy(sigma->0) = -383.57990793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5403057E-01 (-0.4369601E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1577541 magnetization
Broyden mixing:
rms(total) = 0.10121E+00 rms(broyden)= 0.10104E+00
rms(prec ) = 0.11795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.3120 1.1060 1.0162 0.7856 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20240.87803306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83291139
PAW double counting = 18987.19873749 -18842.91042092
entropy T*S EENTRO = 0.02950246
eigenvalues EBANDS = -2225.46028057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51665507 eV
energy without entropy = -383.54615753 energy(sigma->0) = -383.52648922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3995517E-01 (-0.1190419E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1534766 magnetization
Broyden mixing:
rms(total) = 0.80466E-01 rms(broyden)= 0.80353E-01
rms(prec ) = 0.97188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.2473 1.3566 1.1165 1.1165 0.8962 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20250.25619125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05044896
PAW double counting = 19017.54753572 -18873.23616868
entropy T*S EENTRO = 0.04415948
eigenvalues EBANDS = -2216.29741227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47669990 eV
energy without entropy = -383.52085937 energy(sigma->0) = -383.49141972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7377591E-02 (-0.1464768E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1555058 magnetization
Broyden mixing:
rms(total) = 0.92178E-01 rms(broyden)= 0.91953E-01
rms(prec ) = 0.10511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.0725 1.9124 1.0635 1.0635 0.7496 0.7496 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20266.48107453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30579529
PAW double counting = 19003.93722710 -18859.56570585
entropy T*S EENTRO = 0.03999487
eigenvalues EBANDS = -2200.37648733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46932231 eV
energy without entropy = -383.50931718 energy(sigma->0) = -383.48265393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2245918E-01 (-0.1231723E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1517886 magnetization
Broyden mixing:
rms(total) = 0.63926E-01 rms(broyden)= 0.63695E-01
rms(prec ) = 0.76724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.1401 2.1401 1.0642 1.0642 0.8333 0.8333 0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20275.13892780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46360855
PAW double counting = 18996.73054087 -18852.33977288
entropy T*S EENTRO = 0.04495716
eigenvalues EBANDS = -2191.87819718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44686313 eV
energy without entropy = -383.49182029 energy(sigma->0) = -383.46184885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1192586E-01 (-0.4643567E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1496170 magnetization
Broyden mixing:
rms(total) = 0.40196E-01 rms(broyden)= 0.40094E-01
rms(prec ) = 0.50850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.5392 2.5392 1.0731 1.0731 0.9746 0.9746 0.7684 0.4314 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20285.90432249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63920243
PAW double counting = 18986.84428303 -18842.42976320
entropy T*S EENTRO = 0.04483937
eigenvalues EBANDS = -2181.30010457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43493727 eV
energy without entropy = -383.47977665 energy(sigma->0) = -383.44988373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1210437E-03 (-0.6426410E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1470798 magnetization
Broyden mixing:
rms(total) = 0.57712E-01 rms(broyden)= 0.57501E-01
rms(prec ) = 0.65789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.6856 2.6856 1.1230 1.1230 1.0240 0.8498 0.8498 0.4774 0.4774 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20302.51885535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87540079
PAW double counting = 18961.40396453 -18816.95620832
entropy T*S EENTRO = 0.04873167
eigenvalues EBANDS = -2164.95901978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43505832 eV
energy without entropy = -383.48378999 energy(sigma->0) = -383.45130221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1723508E-02 (-0.2675725E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1477248 magnetization
Broyden mixing:
rms(total) = 0.22958E-01 rms(broyden)= 0.22778E-01
rms(prec ) = 0.28982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
3.0841 2.5602 0.9077 0.9077 1.1085 1.1085 1.0356 0.7527 0.4844 0.4844
0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20308.25663082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95026951
PAW double counting = 18957.47896306 -18813.02357191
entropy T*S EENTRO = 0.04814906
eigenvalues EBANDS = -2159.30144185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43333481 eV
energy without entropy = -383.48148387 energy(sigma->0) = -383.44938450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5597815E-02 (-0.4057516E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1468432 magnetization
Broyden mixing:
rms(total) = 0.19930E-01 rms(broyden)= 0.19919E-01
rms(prec ) = 0.24910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
3.1861 2.5709 1.1770 1.1770 1.1105 0.9266 0.9266 0.7830 0.7830 0.4733
0.4733 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20314.59815737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01277936
PAW double counting = 18947.97063064 -18803.51023116
entropy T*S EENTRO = 0.05027254
eigenvalues EBANDS = -2153.03515478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43893262 eV
energy without entropy = -383.48920516 energy(sigma->0) = -383.45569014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8063038E-02 (-0.3351854E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1455235 magnetization
Broyden mixing:
rms(total) = 0.13381E-01 rms(broyden)= 0.13304E-01
rms(prec ) = 0.17030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.5021 2.5523 1.4402 1.4402 1.0089 1.0089 0.9466 0.9466 0.7546 0.7546
0.4785 0.4785 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20320.18993227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04875715
PAW double counting = 18938.26366118 -18793.80304489
entropy T*S EENTRO = 0.05012704
eigenvalues EBANDS = -2147.48749201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44699566 eV
energy without entropy = -383.49712270 energy(sigma->0) = -383.46370468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7877710E-02 (-0.3439472E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1455914 magnetization
Broyden mixing:
rms(total) = 0.17808E-01 rms(broyden)= 0.17785E-01
rms(prec ) = 0.20162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
3.8483 2.5096 1.3805 0.9581 0.9581 1.1389 1.1389 0.9889 0.9889 0.8145
0.8145 0.4770 0.4770 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20325.06480300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07574617
PAW double counting = 18932.45569613 -18787.99215889
entropy T*S EENTRO = 0.04904034
eigenvalues EBANDS = -2142.64932226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45487337 eV
energy without entropy = -383.50391371 energy(sigma->0) = -383.47122015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7358120E-03 (-0.5057911E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1458683 magnetization
Broyden mixing:
rms(total) = 0.11085E-01 rms(broyden)= 0.11040E-01
rms(prec ) = 0.13582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
4.3374 2.5062 2.0839 1.2323 1.0867 1.0867 0.9008 0.9008 0.8535 0.8535
0.6740 0.6740 0.4818 0.4818 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20326.47628170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09079478
PAW double counting = 18931.20874625 -18786.74340559
entropy T*S EENTRO = 0.05044622
eigenvalues EBANDS = -2141.25683728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45560918 eV
energy without entropy = -383.50605540 energy(sigma->0) = -383.47242459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7824693E-02 (-0.1814206E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1454802 magnetization
Broyden mixing:
rms(total) = 0.99077E-02 rms(broyden)= 0.98916E-02
rms(prec ) = 0.11189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
4.9091 2.4246 2.4246 1.2441 1.0268 1.0268 0.9974 0.9974 0.8887 0.8873
0.8873 0.7142 0.7142 0.4787 0.4787 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20330.25042960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10426462
PAW double counting = 18931.35831312 -18786.89326191
entropy T*S EENTRO = 0.04946470
eigenvalues EBANDS = -2137.50271295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46343388 eV
energy without entropy = -383.51289858 energy(sigma->0) = -383.47992211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5468233E-02 (-0.5930561E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1456725 magnetization
Broyden mixing:
rms(total) = 0.40054E-02 rms(broyden)= 0.39926E-02
rms(prec ) = 0.50229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
6.0368 2.7786 2.3518 1.3683 1.2723 1.2723 0.9292 0.9292 0.9889 0.9889
0.8159 0.8159 0.6692 0.6692 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20332.21368634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10863305
PAW double counting = 18933.30065679 -18788.83482143
entropy T*S EENTRO = 0.04971523
eigenvalues EBANDS = -2135.55032756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46890211 eV
energy without entropy = -383.51861734 energy(sigma->0) = -383.48547385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6180508E-02 (-0.4554442E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1456081 magnetization
Broyden mixing:
rms(total) = 0.33174E-02 rms(broyden)= 0.33095E-02
rms(prec ) = 0.39062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
6.6898 3.0095 2.3539 1.4922 1.4922 0.9838 0.9838 1.1467 1.0242 1.0242
0.8034 0.8034 0.7514 0.7514 0.7192 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20333.94228258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10436950
PAW double counting = 18934.34368293 -18789.87636163
entropy T*S EENTRO = 0.04954996
eigenvalues EBANDS = -2133.82496894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47508262 eV
energy without entropy = -383.52463258 energy(sigma->0) = -383.49159927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2745417E-02 (-0.1366849E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1453914 magnetization
Broyden mixing:
rms(total) = 0.52932E-02 rms(broyden)= 0.52886E-02
rms(prec ) = 0.60263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
7.0491 3.1220 2.3404 1.7141 1.7141 1.1607 0.9051 0.9051 1.0428 1.0428
0.8561 0.8561 0.8250 0.8250 0.6292 0.6292 0.4797 0.4797 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20334.51783970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10285478
PAW double counting = 18935.21440001 -18790.74662792
entropy T*S EENTRO = 0.04938495
eigenvalues EBANDS = -2133.25092831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47782804 eV
energy without entropy = -383.52721299 energy(sigma->0) = -383.49428969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1600340E-02 (-0.8106204E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1453668 magnetization
Broyden mixing:
rms(total) = 0.23548E-02 rms(broyden)= 0.23499E-02
rms(prec ) = 0.27276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
7.3418 3.3650 2.2742 1.7605 1.7605 1.3371 0.9334 0.9334 1.0692 1.0692
0.8689 0.8689 0.8503 0.8503 0.8312 0.6905 0.6905 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20334.71204703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10063955
PAW double counting = 18935.82352727 -18791.35559335
entropy T*S EENTRO = 0.04957078
eigenvalues EBANDS = -2133.05645373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47942838 eV
energy without entropy = -383.52899915 energy(sigma->0) = -383.49595197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1593434E-02 (-0.1318709E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1454144 magnetization
Broyden mixing:
rms(total) = 0.12655E-02 rms(broyden)= 0.12490E-02
rms(prec ) = 0.14892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.6103 3.9621 2.3960 2.3960 1.5033 1.5033 0.9350 0.9350 0.9612 0.9612
1.0009 1.0009 0.9908 0.9908 0.7857 0.7857 0.6885 0.6885 0.4796 0.4796
0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20334.85354447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09761103
PAW double counting = 18936.85572470 -18792.38767401
entropy T*S EENTRO = 0.04976187
eigenvalues EBANDS = -2132.91382906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48102181 eV
energy without entropy = -383.53078368 energy(sigma->0) = -383.49760910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1082338E-02 (-0.5154142E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1454205 magnetization
Broyden mixing:
rms(total) = 0.18599E-02 rms(broyden)= 0.18577E-02
rms(prec ) = 0.21041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
7.8522 4.3904 2.4089 2.4089 1.5477 1.5477 0.9361 0.9361 1.0405 1.0405
1.0976 1.0976 1.1147 0.8128 0.8128 0.8416 0.8416 0.6881 0.6881 0.4796
0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20334.92480435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09505618
PAW double counting = 18937.46228949 -18792.99436290
entropy T*S EENTRO = 0.04978855
eigenvalues EBANDS = -2132.84099925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48210415 eV
energy without entropy = -383.53189270 energy(sigma->0) = -383.49870033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4836553E-03 (-0.1917007E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1453839 magnetization
Broyden mixing:
rms(total) = 0.52533E-03 rms(broyden)= 0.51680E-03
rms(prec ) = 0.60160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
8.1465 4.8880 2.5480 2.5480 1.3993 1.3993 1.3658 1.2756 1.2756 0.9456
0.9456 1.0613 1.0613 0.9456 0.8188 0.8188 0.8207 0.8207 0.6878 0.6878
0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20334.99333714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09461139
PAW double counting = 18937.07789481 -18792.61006935
entropy T*S EENTRO = 0.04969494
eigenvalues EBANDS = -2132.77231059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48258780 eV
energy without entropy = -383.53228274 energy(sigma->0) = -383.49915278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2179402E-03 (-0.7776528E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1453665 magnetization
Broyden mixing:
rms(total) = 0.55709E-03 rms(broyden)= 0.55494E-03
rms(prec ) = 0.61676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
8.3314 5.2136 2.7054 2.6199 1.8956 1.8956 1.1805 1.1805 0.9391 0.9391
1.0323 1.0323 1.1132 1.1132 1.0558 0.8310 0.8310 0.7947 0.7947 0.6911
0.6911 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.01753026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09454570
PAW double counting = 18936.95835889 -18792.49052204
entropy T*S EENTRO = 0.04972597
eigenvalues EBANDS = -2132.74831215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48280574 eV
energy without entropy = -383.53253172 energy(sigma->0) = -383.49938107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1408980E-03 (-0.5286816E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1453836 magnetization
Broyden mixing:
rms(total) = 0.28195E-03 rms(broyden)= 0.28124E-03
rms(prec ) = 0.31994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
8.5422 5.4696 3.0433 2.5507 1.7403 1.7403 1.4053 1.1226 1.1226 1.1515
1.1515 0.9430 0.9430 1.0432 1.0432 0.8328 0.8328 0.8636 0.8064 0.8064
0.6911 0.6911 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.04698623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09454861
PAW double counting = 18936.71201528 -18792.24414333
entropy T*S EENTRO = 0.04972167
eigenvalues EBANDS = -2132.71903079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48294664 eV
energy without entropy = -383.53266831 energy(sigma->0) = -383.49952053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4748417E-04 (-0.1825718E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1453812 magnetization
Broyden mixing:
rms(total) = 0.16703E-03 rms(broyden)= 0.16608E-03
rms(prec ) = 0.19595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
8.5602 5.6909 3.2484 2.5227 1.9200 1.9200 1.8250 1.2530 1.2530 0.9411
0.9411 1.1202 1.1202 1.0179 1.0179 1.0635 0.8308 0.8308 0.9172 0.8003
0.8003 0.6907 0.6907 0.4796 0.4796 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.05335273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09448218
PAW double counting = 18936.61087479 -18792.14299358
entropy T*S EENTRO = 0.04970019
eigenvalues EBANDS = -2132.71263312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48299412 eV
energy without entropy = -383.53269431 energy(sigma->0) = -383.49956085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5406312E-04 (-0.2215945E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1453678 magnetization
Broyden mixing:
rms(total) = 0.22784E-03 rms(broyden)= 0.22744E-03
rms(prec ) = 0.24926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
8.6176 6.0322 3.4286 2.5876 2.1367 1.5780 1.5780 1.5082 1.1955 1.1955
0.9419 0.9419 1.0640 1.0640 1.0673 1.0673 0.8334 0.8334 0.3864 0.4796
0.4796 0.6909 0.6909 0.8111 0.8111 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.06290067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09463123
PAW double counting = 18936.63570984 -18792.16785966
entropy T*S EENTRO = 0.04969171
eigenvalues EBANDS = -2132.70324878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48304819 eV
energy without entropy = -383.53273990 energy(sigma->0) = -383.49961209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1451091E-04 (-0.8206234E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1453661 magnetization
Broyden mixing:
rms(total) = 0.13275E-03 rms(broyden)= 0.13266E-03
rms(prec ) = 0.14386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
8.6791 6.1753 3.6241 2.6375 2.3106 1.6744 1.5709 1.5709 1.1860 1.1860
0.9435 0.9435 1.1364 1.1364 1.0408 1.0408 0.3864 0.4796 0.4796 0.8303
0.8303 0.6907 0.6907 0.9708 0.8207 0.8207 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.06455894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09456283
PAW double counting = 18936.63996415 -18792.17213296
entropy T*S EENTRO = 0.04970140
eigenvalues EBANDS = -2132.70152731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48306270 eV
energy without entropy = -383.53276409 energy(sigma->0) = -383.49962983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8927780E-05 (-0.5336949E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1453661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.42922255
-Hartree energ DENC = -20335.06584540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09447384
PAW double counting = 18936.62863550 -18792.16079142
entropy T*S EENTRO = 0.04970840
eigenvalues EBANDS = -2132.70018069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48307163 eV
energy without entropy = -383.53278003 energy(sigma->0) = -383.49964109
--------------------------------------------------------------------------------------------------------
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 -57.5797 2 -57.4177 3 -57.9647 4 -57.6555 5 -57.5594
6 -58.0245 7 -93.0757 8 -93.5151 9 -93.0536 10 -92.7918
11 -92.7775 12 -93.1667 13 -93.5804 14 -93.1126 15 -92.8350
16 -92.7709 17 -79.3908 18 -79.7396 19 -80.4137 20 -80.2354
21 -79.5106 22 -79.7873 23 -80.4917 24 -80.2911 25 -71.9921
26 -72.2161 27 -72.2671 28 -71.9216 29 -72.2131 30 -72.3387
31 -41.6993 32 -41.6053 33 -43.4390 34 -41.2103 35 -41.1692
36 -41.2688 37 -41.7695 38 -41.7987 39 -41.7333 40 -44.7575
41 -44.6879 42 -39.7693 43 -39.7351 44 -39.7082 45 -39.7611
46 -39.7215 47 -39.7776 48 -42.8874 49 -42.9355 50 -42.9530
51 -42.9609 52 -41.7732 53 -41.6819 54 -43.5702 55 -41.3683
56 -41.3037 57 -41.4455 58 -41.8061 59 -41.8411 60 -41.7866
61 -44.8291 62 -44.6940 63 -39.9145 64 -39.8428 65 -39.8546
66 -39.8869 67 -39.6890 68 -39.7757 69 -42.8105 70 -42.7458
71 -43.0442 72 -43.1332
E-fermi : -5.1957 XC(G=0): -1.0382 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0589 2.00000
2 -24.9913 2.00000
3 -24.4938 2.00000
4 -24.4445 2.00000
5 -24.1492 2.00000
6 -24.0825 2.00000
7 -23.6377 2.00000
8 -23.5560 2.00000
9 -20.5236 2.00000
10 -20.5202 2.00000
11 -20.3201 2.00000
12 -20.2952 2.00000
13 -19.5577 2.00000
14 -19.5107 2.00000
15 -17.2853 2.00000
16 -17.2259 2.00000
17 -16.7980 2.00000
18 -16.7019 2.00000
19 -16.3957 2.00000
20 -16.2734 2.00000
21 -13.7001 2.00000
22 -13.5934 2.00000
23 -13.3592 2.00000
24 -13.2476 2.00000
25 -12.8086 2.00000
26 -12.7576 2.00000
27 -12.5489 2.00000
28 -12.4949 2.00000
29 -12.2783 2.00000
30 -12.1591 2.00000
31 -11.7247 2.00000
32 -11.6354 2.00000
33 -11.4568 2.00000
34 -11.3545 2.00000
35 -11.2957 2.00000
36 -11.2315 2.00000
37 -10.5638 2.00000
38 -10.5264 2.00000
39 -10.2344 2.00000
40 -10.1701 2.00000
41 -10.0026 2.00000
42 -9.9243 2.00000
43 -9.8393 2.00000
44 -9.7861 2.00000
45 -9.6480 2.00000
46 -9.6265 2.00000
47 -9.5589 2.00000
48 -9.4990 2.00000
49 -9.4617 2.00000
50 -9.3721 2.00000
51 -9.2716 2.00000
52 -9.1757 2.00000
53 -9.1504 2.00000
54 -9.0869 2.00000
55 -9.0712 2.00000
56 -8.9484 2.00000
57 -8.7898 2.00000
58 -8.7200 2.00000
59 -8.6432 2.00000
60 -8.6233 2.00000
61 -8.4854 2.00000
62 -8.4543 2.00000
63 -8.2379 2.00000
64 -8.2017 2.00000
65 -8.0963 2.00000
66 -8.0713 2.00000
67 -7.9218 2.00000
68 -7.9045 2.00000
69 -7.8517 2.00000
70 -7.7875 2.00000
71 -7.5219 2.00000
72 -7.4716 2.00000
73 -7.4323 2.00000
74 -7.3520 2.00000
75 -7.2011 2.00000
76 -7.1041 2.00000
77 -7.0715 2.00000
78 -7.0361 2.00000
79 -6.8714 2.00000
80 -6.8520 2.00000
81 -6.7712 2.00000
82 -6.7331 2.00000
83 -6.6803 2.00000
84 -6.5840 2.00000
85 -6.0965 2.00000
86 -6.0386 2.00000
87 -5.9618 2.00000
88 -5.9030 2.00001
89 -5.4022 2.05641
90 -5.4001 2.05458
91 -5.3544 1.97687
92 -5.3335 1.91213
93 -0.8332 -0.00000
94 -0.7613 -0.00000
95 -0.3832 -0.00000
96 -0.3369 -0.00000
97 -0.2067 -0.00000
98 -0.1129 -0.00000
99 -0.0562 -0.00000
100 -0.0335 -0.00000
101 0.1485 0.00000
102 0.2403 0.00000
103 0.2860 0.00000
104 0.3338 0.00000
105 0.3798 0.00000
106 0.4005 0.00000
107 0.5164 0.00000
108 0.5227 0.00000
109 0.5452 0.00000
110 0.6075 0.00000
111 0.6336 0.00000
112 0.6563 0.00000
113 0.6727 0.00000
114 0.6981 0.00000
115 0.7460 0.00000
116 0.7652 0.00000
117 0.8021 0.00000
118 0.8158 0.00000
119 0.8293 0.00000
120 0.8461 0.00000
121 0.9057 0.00000
122 0.9183 0.00000
123 0.9237 0.00000
124 1.0457 0.00000
125 1.0468 0.00000
126 1.0777 0.00000
127 1.0944 0.00000
128 1.1145 0.00000
129 1.1512 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.103 0.206 -0.040 0.015 0.032 -0.007
-3.073 1.330 -0.078 -0.163 0.037 -0.009 -0.018 0.004
0.103 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005
0.206 -0.163 0.000 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.037 -0.006 0.001 1.600 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5018.50728 3709.76704 5249.14212 613.40957 -441.48586 1357.14512
Hartree 7013.99656 5842.55554 7478.51635 511.41297 -372.81290 1314.55181
E(xc) -723.77065 -723.98510 -723.81257 0.27230 -0.27957 -0.13469
Local -14024.50165-11542.21668-14694.16974 -1116.37321 793.03758 -2674.52325
n-local -65.10425 -62.80837 -64.11930 0.13993 -0.12987 -1.13602
augment 10.96337 10.25804 10.03248 -0.37640 1.44943 -0.01203
Kinetic 2745.59513 2741.62945 2721.21660 -7.70794 19.52117 4.46908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5514604 -12.0373265 -10.4313079 0.7772252 -0.7000114 0.3600182
in kB -2.0563876 -2.1428813 -1.8569783 0.1383614 -0.1246158 0.0640903
external PRESSURE = -2.0187491 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
-----------------------------------------------------------------------------------------------
0.930E+02 -.322E+02 -.105E+03 -.918E+02 0.308E+02 0.102E+03 -.114E+01 0.141E+01 0.339E+01 0.219E-03 -.479E-04 0.160E-03
0.544E+02 0.182E+03 0.247E+02 -.540E+02 -.179E+03 -.243E+02 -.313E+00 -.304E+01 -.366E+00 0.284E-03 0.392E-04 0.864E-04
0.151E+03 0.112E+03 0.240E+02 -.149E+03 -.109E+03 -.237E+02 -.170E+01 -.255E+01 -.317E+00 0.106E-03 0.312E-04 0.300E-04
-.127E+03 -.289E+02 -.103E+03 0.124E+03 0.291E+02 0.101E+03 0.269E+01 -.883E-01 0.257E+01 -.132E-03 0.634E-04 0.181E-04
0.829E+02 -.541E+02 -.927E+02 -.800E+02 0.536E+02 0.916E+02 -.294E+01 0.508E+00 0.112E+01 -.496E-03 0.207E-03 -.958E-04
0.553E+02 -.147E+03 -.631E+02 -.532E+02 0.146E+03 0.618E+02 -.217E+01 0.170E+01 0.127E+01 -.161E-03 -.135E-03 0.105E-03
0.797E+02 0.530E+02 -.310E+01 -.820E+02 -.550E+02 0.147E+01 0.228E+01 0.189E+01 0.162E+01 0.422E-03 0.843E-05 0.197E-03
0.112E+03 0.227E+02 -.208E+02 -.113E+03 -.255E+02 0.225E+02 0.121E+00 0.288E+01 -.167E+01 0.162E-03 -.884E-04 0.475E-04
-.278E+02 -.160E+03 0.248E+02 0.296E+02 0.163E+03 -.261E+02 -.173E+01 -.242E+01 0.128E+01 0.579E-03 -.358E-03 0.217E-03
-.559E+02 0.961E+02 0.751E+02 0.576E+02 -.971E+02 -.760E+02 -.163E+01 0.100E+01 0.848E+00 -.288E-03 0.804E-03 0.146E-03
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-.299E+02 -.482E+02 -.496E+02 0.281E+02 0.510E+02 0.500E+02 0.182E+01 -.283E+01 -.391E+00 -.214E-03 0.199E-03 -.754E-04
-.382E+02 -.873E+02 -.573E+02 0.362E+02 0.869E+02 0.598E+02 0.197E+01 0.427E+00 -.246E+01 -.168E-03 -.856E-04 -.407E-05
-.204E+03 0.101E+03 0.496E+02 0.206E+03 -.103E+03 -.512E+02 -.209E+01 0.234E+01 0.165E+01 0.613E-03 0.793E-03 -.141E-03
0.556E+02 0.958E+02 0.865E+02 -.576E+02 -.960E+02 -.881E+02 0.211E+01 0.117E+00 0.171E+01 -.109E-02 0.432E-03 -.330E-03
0.809E+02 0.111E+03 -.961E+02 -.821E+02 -.111E+03 0.984E+02 0.894E+00 0.510E-01 -.266E+01 -.565E-03 0.823E-04 0.568E-03
-.887E+02 -.570E+02 0.263E+03 0.124E+03 0.521E+02 -.274E+03 -.354E+02 0.492E+01 0.112E+02 0.459E-03 -.114E-03 0.103E-03
0.686E+02 -.573E+02 -.100E+03 -.754E+02 0.545E+02 0.118E+03 0.682E+01 0.278E+01 -.171E+02 0.859E-03 -.166E-03 0.341E-03
0.598E+02 -.110E+03 0.243E+03 -.259E+02 0.100E+03 -.242E+03 -.338E+02 0.940E+01 -.914E+00 0.205E-03 -.138E-03 -.887E-04
0.227E+03 -.228E+03 -.557E+02 -.211E+03 0.262E+03 0.482E+02 -.161E+02 -.334E+02 0.743E+01 0.101E-03 -.196E-03 0.215E-03
-.155E+02 0.218E+02 0.286E+03 -.196E+01 -.498E+02 -.304E+03 0.175E+02 0.280E+02 0.176E+02 -.432E-03 0.183E-03 -.256E-03
-.202E+03 0.454E+02 -.815E+02 0.208E+03 -.435E+02 0.958E+02 -.605E+01 -.186E+01 -.143E+02 0.883E-04 0.879E-03 -.711E-04
-.794E+02 -.115E+03 0.250E+03 0.680E+02 0.820E+02 -.255E+03 0.114E+02 0.327E+02 0.541E+01 -.164E-03 -.115E-03 -.214E-03
-.304E+03 -.173E+03 -.245E+02 0.330E+03 0.161E+03 0.201E+00 -.260E+02 0.128E+02 0.244E+02 -.250E-03 -.121E-03 0.865E-04
-.141E+02 0.458E+02 -.886E+01 0.141E+02 -.471E+02 0.960E+01 -.970E-02 0.121E+01 -.742E+00 0.476E-03 0.364E-03 0.105E-03
0.922E+02 0.426E+02 -.201E+03 -.909E+02 -.583E+02 0.205E+03 -.139E+01 0.157E+02 -.376E+01 0.223E-03 0.166E-03 -.394E-03
-.758E+01 -.119E+03 0.660E+02 -.578E+01 0.119E+03 -.710E+02 0.133E+02 0.208E+00 0.516E+01 -.109E-02 -.468E-04 -.240E-03
-.341E+02 0.126E+03 0.174E+01 0.331E+02 -.126E+03 -.135E+01 0.935E+00 0.667E+00 -.398E+00 -.371E-03 0.535E-03 0.985E-04
-.671E+02 0.764E+02 -.209E+03 0.557E+02 -.813E+02 0.214E+03 0.126E+02 0.510E+01 -.427E+01 0.700E-04 0.256E-03 0.380E-03
-.662E+02 0.179E+03 0.998E+02 0.519E+02 -.180E+03 -.106E+03 0.142E+02 0.108E+01 0.601E+01 0.129E-03 -.837E-05 -.120E-04
0.429E+02 0.268E+02 -.722E+02 -.445E+02 -.295E+02 0.765E+02 0.163E+01 0.263E+01 -.425E+01 0.381E-04 -.822E-05 0.662E-04
0.775E+01 -.741E+02 -.420E+02 -.662E+01 0.789E+02 0.437E+02 -.113E+01 -.485E+01 -.175E+01 0.580E-04 -.283E-05 0.531E-04
0.443E+02 -.492E+02 0.765E+02 -.503E+02 0.528E+02 -.804E+02 0.603E+01 -.362E+01 0.386E+01 0.588E-04 -.135E-04 -.135E-04
0.261E+02 0.631E+02 -.495E+02 -.268E+02 -.654E+02 0.543E+02 0.763E+00 0.234E+01 -.479E+01 0.681E-04 0.871E-05 0.443E-04
-.370E+02 0.601E+02 0.333E+02 0.416E+02 -.620E+02 -.353E+02 -.465E+01 0.191E+01 0.197E+01 0.872E-04 0.972E-05 0.175E-04
0.487E+02 0.578E+02 0.412E+02 -.525E+02 -.595E+02 -.445E+02 0.385E+01 0.165E+01 0.330E+01 0.443E-04 -.122E-04 -.131E-04
0.709E+02 0.139E+02 0.472E+02 -.747E+02 -.133E+02 -.509E+02 0.385E+01 -.594E+00 0.370E+01 0.103E-04 0.875E-05 -.181E-04
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.422E+02 0.518E+02 0.233E+01 0.178E+01 -.448E+01 0.119E-04 0.688E-05 0.473E-04
0.238E+01 0.678E+02 0.275E+02 0.863E+00 -.718E+02 -.292E+02 -.323E+01 0.396E+01 0.175E+01 0.467E-04 -.829E-05 -.103E-04
0.642E+02 -.614E+02 0.919E+02 -.689E+02 0.655E+02 -.976E+02 0.465E+01 -.413E+01 0.557E+01 0.231E-04 -.952E-05 -.432E-04
0.113E+03 0.120E+01 -.442E+02 -.120E+03 -.316E+01 0.475E+02 0.740E+01 0.196E+01 -.327E+01 -.585E-04 -.368E-04 0.751E-04
-.131E+02 -.350E+02 0.481E+02 0.142E+02 0.359E+02 -.510E+02 -.105E+01 -.900E+00 0.286E+01 0.107E-03 -.725E-04 0.118E-03
0.724E+01 -.625E+02 -.272E+02 -.733E+01 0.649E+02 0.292E+02 0.770E-01 -.244E+01 -.190E+01 0.970E-04 -.131E-03 -.132E-04
-.155E+02 0.413E+02 -.817E+01 0.170E+02 -.435E+02 0.979E+01 -.149E+01 0.216E+01 -.158E+01 -.218E-03 0.185E-03 -.805E-04
-.775E+01 0.231E+02 0.555E+02 0.782E+01 -.239E+02 -.585E+02 -.101E+00 0.753E+00 0.298E+01 -.599E-04 0.134E-03 0.169E-03
0.249E+02 0.598E+02 -.118E+01 -.268E+02 -.618E+02 -.898E-01 0.193E+01 0.206E+01 0.126E+01 0.800E-04 0.116E-03 -.183E-05
-.179E+02 0.433E+02 -.311E+02 0.203E+02 -.448E+02 0.323E+02 -.245E+01 0.145E+01 -.123E+01 -.676E-04 0.138E-03 -.114E-03
0.854E+02 -.179E+02 -.247E+02 -.920E+02 0.200E+02 0.234E+02 0.670E+01 -.213E+01 0.126E+01 0.854E-04 0.106E-04 -.379E-04
-.177E+02 -.448E+02 -.779E+02 0.210E+02 0.492E+02 0.826E+02 -.323E+01 -.437E+01 -.471E+01 0.878E-05 0.215E-05 -.103E-03
-.451E+02 -.380E+02 0.669E+02 0.501E+02 0.402E+02 -.718E+02 -.498E+01 -.216E+01 0.484E+01 -.464E-03 -.160E-03 0.305E-03
-.195E+01 -.555E+02 -.591E+02 0.284E+01 0.588E+02 0.653E+02 -.898E+00 -.332E+01 -.628E+01 -.196E-03 -.262E-03 -.461E-03
-.207E+02 -.102E+02 -.855E+02 0.203E+02 0.103E+02 0.908E+02 0.509E+00 -.853E-01 -.524E+01 -.425E-04 0.253E-04 0.343E-04
-.933E+02 0.155E+02 -.673E+01 0.982E+02 -.173E+02 0.583E+01 -.491E+01 0.173E+01 0.910E+00 -.161E-04 0.113E-04 -.103E-04
-.376E+02 -.611E+02 0.758E+02 0.408E+02 0.679E+02 -.789E+02 -.321E+01 -.675E+01 0.307E+01 -.487E-04 0.104E-04 -.488E-04
0.156E+02 -.485E+01 -.809E+02 -.156E+02 0.399E+01 0.862E+02 0.988E-01 0.857E+00 -.531E+01 -.101E-03 0.659E-04 0.146E-04
0.443E+02 0.264E+02 0.535E+01 -.475E+02 -.302E+02 -.761E+01 0.315E+01 0.375E+01 0.228E+01 -.197E-03 0.737E-04 -.755E-04
0.423E+02 -.635E+02 -.880E+01 -.445E+02 0.682E+02 0.787E+01 0.222E+01 -.475E+01 0.934E+00 -.120E-03 -.592E-05 -.258E-04
0.113E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.150E+00 -.492E+01 0.214E+01 -.336E-04 -.532E-04 0.226E-04
0.417E+01 -.353E+02 -.733E+02 -.391E+01 0.359E+02 0.786E+02 -.255E+00 -.587E+00 -.531E+01 -.356E-04 -.276E-04 0.539E-04
0.624E+02 -.142E+02 -.799E+00 -.672E+02 0.119E+02 -.269E+00 0.475E+01 0.231E+01 0.106E+01 -.550E-04 -.410E-04 0.139E-04
-.365E+02 -.877E+02 0.874E+02 0.387E+02 0.939E+02 -.926E+02 -.218E+01 -.622E+01 0.511E+01 -.233E-04 -.296E-04 -.510E-04
-.371E+02 -.884E+02 -.723E+02 0.375E+02 0.942E+02 0.779E+02 -.365E+00 -.583E+01 -.576E+01 -.255E-04 0.575E-05 0.658E-04
-.459E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.709E+00 0.160E+00 0.301E+01 0.933E-04 0.137E-03 -.926E-04
-.707E+02 0.255E+02 -.192E+02 0.732E+02 -.264E+02 0.209E+02 -.244E+01 0.836E+00 -.172E+01 0.128E-03 0.623E-04 0.198E-04
0.379E+02 0.426E+02 -.777E+00 -.406E+02 -.439E+02 0.177E+01 0.263E+01 0.131E+01 -.103E+01 -.280E-03 0.170E-04 -.274E-05
0.720E+01 0.334E+00 0.517E+02 -.775E+01 0.157E+01 -.543E+02 0.522E+00 -.184E+01 0.251E+01 -.182E-03 0.174E-03 -.121E-03
0.388E+02 -.240E+01 -.270E+02 -.411E+02 0.429E+01 0.271E+02 0.233E+01 -.193E+01 -.239E+00 -.194E-03 0.114E-03 0.357E-04
0.184E+02 0.568E+02 -.247E+02 -.194E+02 -.597E+02 0.251E+02 0.107E+01 0.286E+01 -.400E+00 -.111E-03 -.461E-04 0.676E-04
-.257E+02 -.567E+02 -.562E+02 0.267E+02 0.625E+02 0.578E+02 -.111E+01 -.651E+01 -.178E+01 0.101E-04 0.184E-03 0.809E-04
-.736E+02 0.553E+02 -.464E+02 0.781E+02 -.585E+02 0.478E+02 -.524E+01 0.378E+01 -.162E+01 0.112E-03 -.386E-04 0.720E-04
-.699E+02 0.113E+02 0.644E+02 0.751E+02 -.973E+01 -.692E+02 -.519E+01 -.154E+01 0.475E+01 0.381E-03 0.117E-03 -.335E-03
-.340E+02 0.840E+02 -.324E+02 0.360E+02 -.898E+02 0.370E+02 -.196E+01 0.561E+01 -.433E+01 0.139E-03 -.384E-03 0.283E-03
-----------------------------------------------------------------------------------------------
0.378E+02 -.591E+02 -.343E+02 -.853E-13 -.284E-13 0.298E-12 -.379E+02 0.591E+02 0.343E+02 -.110E-02 0.419E-02 0.622E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16328 10.58047 4.63880 0.031721 -0.001800 0.038563
7.70726 7.96328 3.93242 0.000741 -0.011793 -0.005648
3.80066 9.15029 3.17376 -0.004864 -0.005438 -0.006365
19.66347 12.75502 7.53783 0.019673 0.076232 0.004926
16.77053 11.58442 7.60437 -0.035709 -0.016203 0.010534
18.14616 15.49691 7.53911 0.019428 0.004861 -0.000800
7.77900 9.82719 4.02300 -0.076843 -0.046209 -0.011149
4.75212 10.74106 3.43654 0.004890 0.032555 0.003663
10.52322 10.82386 5.17152 0.001774 0.074910 0.019844
13.18946 9.51473 5.15899 0.004133 0.022964 -0.049327
10.96198 8.48019 7.03118 0.026709 -0.045079 0.115073
18.47288 11.47280 6.84630 0.014353 -0.056918 0.021609
19.57406 14.48830 6.86173 -0.001729 0.016669 0.038152
19.39082 8.41886 6.77469 -0.066567 0.044662 0.037577
17.42843 6.39826 5.69842 0.122625 -0.091339 0.162164
17.29056 7.28580 8.63217 -0.304155 -0.045079 -0.336030
8.14896 10.45058 2.53770 -0.023715 0.067302 -0.047398
8.98318 10.24326 5.07651 -0.053383 -0.023667 0.007270
5.46867 11.25504 2.01157 0.044212 -0.018511 0.075393
3.69749 11.96020 3.86954 0.037087 -0.005670 -0.028843
18.34746 11.64324 5.20641 -0.000166 -0.033339 -0.043999
19.08476 9.98102 7.19149 -0.020617 -0.017196 -0.000278
19.44346 14.26381 5.20775 -0.025575 -0.049777 -0.004709
20.99849 15.33206 7.07705 -0.027062 0.081412 0.116179
11.56802 9.57317 5.79687 0.033040 -0.061964 -0.005558
10.07232 9.22066 8.31399 -0.092638 -0.008058 -0.104602
13.85491 11.10506 5.23284 -0.037984 0.042263 0.161556
18.03138 7.37097 7.03350 -0.065051 -0.049955 -0.014593
18.33580 7.68409 9.91233 1.171517 0.201619 0.814880
18.45112 5.12158 5.12044 -0.159031 0.357871 -0.142469
5.81347 10.02143 5.52382 0.006010 -0.018598 0.005579
6.39918 11.59944 4.99453 -0.000166 0.012800 -0.021082
7.39618 10.88831 2.08633 0.031983 -0.046250 0.024364
7.54351 7.49468 4.91458 0.004630 0.025807 -0.003080
8.65751 7.57935 3.53075 -0.000787 -0.017672 0.003857
6.90501 7.63340 3.25371 0.011858 -0.001489 0.011018
3.01278 9.28326 2.41699 -0.018565 -0.003646 -0.009882
3.32368 8.79742 4.10141 0.003693 0.004571 0.007679
4.46754 8.34974 2.82060 0.008843 -0.007693 0.000762
4.90874 11.72832 1.37801 -0.035816 0.030654 -0.047245
2.84360 11.70362 4.24753 -0.034494 -0.006821 0.010835
11.02252 11.23542 3.83389 0.017472 0.012638 -0.061274
10.48090 11.99751 6.09194 -0.009920 -0.005054 0.008004
13.90889 8.46256 5.93903 0.016500 -0.020277 0.033431
13.24194 9.15561 3.71033 -0.022574 -0.005778 -0.014260
10.02720 7.49359 6.41980 -0.013338 -0.009883 -0.003945
12.15072 7.79427 7.62046 -0.051636 0.041964 -0.028365
9.12126 9.53749 8.12775 0.051948 -0.025565 0.025039
10.53023 9.85067 8.96784 0.041352 0.014581 0.017493
14.55911 11.40005 4.56408 0.082321 0.008175 -0.093951
13.99318 11.56904 6.12922 -0.000365 -0.023455 -0.043440
19.54924 12.78225 8.63492 0.026708 0.015840 0.013152
20.68980 12.39775 7.33745 -0.021995 -0.026250 0.008936
18.74460 12.46728 4.85767 0.003031 0.045423 -0.002344
16.76186 11.41353 8.69137 0.042168 -0.005292 -0.016628
16.12903 10.82128 7.13688 -0.025903 0.006288 0.022260
16.31935 12.56972 7.40926 -0.006297 0.002746 0.003844
18.12638 16.50514 7.09560 -0.011179 -0.020285 -0.001165
18.21346 15.61329 8.63293 0.006833 -0.011554 -0.016882
17.18074 15.01572 7.31914 0.019530 0.008172 -0.003479
19.69790 15.00185 4.63350 0.014267 0.046661 -0.029780
21.01272 16.01723 7.76680 0.003282 -0.102065 -0.104874
19.72845 8.31816 5.32612 0.046859 0.001920 -0.076341
20.56386 8.01440 7.59739 0.033190 -0.025399 0.014867
16.17510 5.77448 6.20914 -0.023745 -0.004604 -0.031469
17.19467 7.26229 4.51650 -0.027864 0.061231 -0.094935
16.14945 8.25022 8.74224 0.053204 -0.036654 -0.053709
16.79023 5.89025 8.81178 0.039767 0.002669 -0.020715
18.51278 8.66870 10.16936 -0.131041 -0.649147 -0.192302
19.16105 7.09787 10.15313 -0.752648 0.535422 -0.242839
19.19328 5.34323 4.46186 0.023779 0.013378 -0.042477
18.72930 4.36002 5.72266 0.062292 -0.252835 0.219726
-----------------------------------------------------------------------------------
total drift: -0.043157 -0.021701 0.025130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4830716264 eV
energy without entropy= -383.5327800251 energy(sigma->0) = -383.49964109
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.964 0.268 1.910
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.963
13 0.672 0.957 0.317 1.946
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.233 1.892
16 0.680 0.984 0.242 1.906
17 1.243 2.950 0.010 4.203
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.204
22 1.234 2.976 0.004 4.215
23 1.242 2.954 0.010 4.205
24 1.245 2.941 0.010 4.196
25 0.974 2.196 0.006 3.176
26 0.964 2.231 0.014 3.210
27 0.964 2.237 0.014 3.214
28 0.975 2.192 0.006 3.173
29 0.959 2.231 0.013 3.203
30 0.965 2.233 0.014 3.212
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 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
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 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.157 0.004 0.000 0.160
70 0.155 0.004 0.000 0.159
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.168
--------------------------------------------------
tot 33.09 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 694.524
User time (sec): 622.328
System time (sec): 72.196
Elapsed time (sec): 696.732
Maximum memory used (kb): 1304912.
Average memory used (kb): N/A
Minor page faults: 395994
Major page faults: 0
Voluntary context switches: 13010