iterations/neb0_image03_iter32_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 04:50:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.501- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.70 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.03 70 1.03 16 1.70
30 0.613 0.257 0.339- 72 1.01 71 1.01 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.535 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.50
69 0.615 0.433 0.674- 29 1.03
70 0.636 0.355 0.672- 29 1.03
71 0.638 0.268 0.295- 30 1.01
72 0.623 0.219 0.380- 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)
0.207777320 0.528225330 0.314031940
0.259632590 0.397966870 0.265400370
0.129471290 0.457037690 0.215299100
0.652639030 0.637760030 0.498555440
0.556261670 0.579961620 0.500678210
0.602558490 0.774751200 0.498409440
0.261609700 0.491116750 0.272168610
0.161081310 0.536691040 0.233070030
0.353103720 0.540525710 0.348485800
0.442122520 0.475817460 0.348550890
0.367464920 0.423262280 0.472819720
0.613205590 0.573855310 0.451003410
0.650215820 0.724344330 0.453693140
0.643348380 0.421230380 0.447310970
0.578388190 0.319837210 0.376847830
0.573335500 0.365648740 0.571893440
0.274154710 0.523878460 0.174150850
0.301717080 0.511535470 0.343071250
0.185550460 0.562559280 0.138788670
0.125779700 0.597801520 0.260276390
0.610371230 0.582215220 0.341273540
0.632946600 0.499193990 0.474968980
0.646161180 0.713405220 0.343157580
0.697763640 0.765751700 0.469399060
0.387837910 0.477547980 0.390057330
0.338292500 0.461071070 0.558269550
0.463723840 0.555777830 0.354188630
0.597971480 0.368941190 0.465147870
0.608172930 0.384312420 0.657965230
0.613377850 0.256863490 0.339164050
0.196118270 0.499656630 0.372516330
0.215616140 0.579086810 0.338082770
0.248718340 0.544460360 0.143579910
0.254449830 0.374907410 0.331175780
0.291339770 0.378941840 0.238607660
0.232853930 0.381004080 0.220602170
0.102958720 0.463310000 0.165228120
0.113892360 0.439370230 0.277489000
0.151821890 0.417149480 0.191722320
0.166999940 0.585684620 0.095688150
0.097357170 0.585388380 0.286127730
0.369561890 0.560558630 0.258662200
0.351963190 0.599319090 0.409556310
0.466287160 0.423619430 0.401408440
0.444272400 0.458228950 0.251926990
0.336028470 0.374167790 0.432422580
0.406956600 0.389037200 0.511945190
0.306675320 0.477556050 0.547102240
0.354251710 0.491577540 0.602069190
0.487110590 0.570344120 0.309016120
0.469307250 0.577933760 0.414250010
0.648416740 0.639159910 0.571608880
0.686724740 0.619076790 0.486086150
0.622948220 0.624315150 0.319161200
0.556279010 0.570275860 0.572889690
0.534611040 0.542529690 0.468867920
0.541612070 0.629656830 0.489237050
0.601774500 0.825179620 0.469016110
0.604608040 0.780301600 0.571364160
0.570470080 0.750609170 0.483310150
0.653889180 0.750892850 0.305173850
0.698070100 0.800797400 0.514084870
0.654806590 0.416134550 0.350398180
0.682525920 0.400834250 0.501991960
0.536605490 0.287908450 0.409623780
0.570205160 0.362684250 0.297189090
0.535976890 0.414886520 0.578225910
0.556152380 0.295995030 0.583520090
0.615044300 0.433271150 0.673635310
0.635719490 0.355188160 0.671971630
0.637869700 0.268136730 0.294982210
0.622790190 0.219279740 0.380193390
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)
0.20777732 0.52822533 0.31403194
0.25963259 0.39796687 0.26540037
0.12947129 0.45703769 0.21529910
0.65263903 0.63776003 0.49855544
0.55626167 0.57996162 0.50067821
0.60255849 0.77475120 0.49840944
0.26160970 0.49111675 0.27216861
0.16108131 0.53669104 0.23307003
0.35310372 0.54052571 0.34848580
0.44212252 0.47581746 0.34855089
0.36746492 0.42326228 0.47281972
0.61320559 0.57385531 0.45100341
0.65021582 0.72434433 0.45369314
0.64334838 0.42123038 0.44731097
0.57838819 0.31983721 0.37684783
0.57333550 0.36564874 0.57189344
0.27415471 0.52387846 0.17415085
0.30171708 0.51153547 0.34307125
0.18555046 0.56255928 0.13878867
0.12577970 0.59780152 0.26027639
0.61037123 0.58221522 0.34127354
0.63294660 0.49919399 0.47496898
0.64616118 0.71340522 0.34315758
0.69776364 0.76575170 0.46939906
0.38783791 0.47754798 0.39005733
0.33829250 0.46107107 0.55826955
0.46372384 0.55577783 0.35418863
0.59797148 0.36894119 0.46514787
0.60817293 0.38431242 0.65796523
0.61337785 0.25686349 0.33916405
0.19611827 0.49965663 0.37251633
0.21561614 0.57908681 0.33808277
0.24871834 0.54446036 0.14357991
0.25444983 0.37490741 0.33117578
0.29133977 0.37894184 0.23860766
0.23285393 0.38100408 0.22060217
0.10295872 0.46331000 0.16522812
0.11389236 0.43937023 0.27748900
0.15182189 0.41714948 0.19172232
0.16699994 0.58568462 0.09568815
0.09735717 0.58538838 0.28612773
0.36956189 0.56055863 0.25866220
0.35196319 0.59931909 0.40955631
0.46628716 0.42361943 0.40140844
0.44427240 0.45822895 0.25192699
0.33602847 0.37416779 0.43242258
0.40695660 0.38903720 0.51194519
0.30667532 0.47755605 0.54710224
0.35425171 0.49157754 0.60206919
0.48711059 0.57034412 0.30901612
0.46930725 0.57793376 0.41425001
0.64841674 0.63915991 0.57160888
0.68672474 0.61907679 0.48608615
0.62294822 0.62431515 0.31916120
0.55627901 0.57027586 0.57288969
0.53461104 0.54252969 0.46886792
0.54161207 0.62965683 0.48923705
0.60177450 0.82517962 0.46901611
0.60460804 0.78030160 0.57136416
0.57047008 0.75060917 0.48331015
0.65388918 0.75089285 0.30517385
0.69807010 0.80079740 0.51408487
0.65480659 0.41613455 0.35039818
0.68252592 0.40083425 0.50199196
0.53660549 0.28790845 0.40962378
0.57020516 0.36268425 0.29718909
0.53597689 0.41488652 0.57822591
0.55615238 0.29599503 0.58352009
0.61504430 0.43327115 0.67363531
0.63571949 0.35518816 0.67197163
0.63786970 0.26813673 0.29498221
0.62279019 0.21927974 0.38019339
position of ions in cartesian coordinates (Angst):
6.23331960 10.56450660 4.71047910
7.78897770 7.95933740 3.98100555
3.88413870 9.14075380 3.22948650
19.57917090 12.75520060 7.47833160
16.68785010 11.59923240 7.51017315
18.07675470 15.49502400 7.47614160
7.84829100 9.82233500 4.08252915
4.83243930 10.73382080 3.49605045
10.59311160 10.81051420 5.22728700
13.26367560 9.51634920 5.22826335
11.02394760 8.46524560 7.09229580
18.39616770 11.47710620 6.76505115
19.50647460 14.48688660 6.80539710
19.30045140 8.42460760 6.70966455
17.35164570 6.39674420 5.65271745
17.20006500 7.31297480 8.57840160
8.22464130 10.47756920 2.61226275
9.05151240 10.23070940 5.14606875
5.56651380 11.25118560 2.08183005
3.77339100 11.95603040 3.90414585
18.31113690 11.64430440 5.11910310
18.98839800 9.98387980 7.12453470
19.38483540 14.26810440 5.14736370
20.93290920 15.31503400 7.04098590
11.63513730 9.55095960 5.85085995
10.14877500 9.22142140 8.37404325
13.91171520 11.11555660 5.31282945
17.93914440 7.37882380 6.97721805
18.24518790 7.68624840 9.86947845
18.40133550 5.13726980 5.08746075
5.88354810 9.99313260 5.58774495
6.46848420 11.58173620 5.07124155
7.46155020 10.88920720 2.15369865
7.63349490 7.49814820 4.96763670
8.74019310 7.57883680 3.57911490
6.98561790 7.62008160 3.30903255
3.08876160 9.26620000 2.47842180
3.41677080 8.78740460 4.16233500
4.55465670 8.34298960 2.87583480
5.00999820 11.71369240 1.43532225
2.92071510 11.70776760 4.29191595
11.08685670 11.21117260 3.87993300
10.55889570 11.98638180 6.14334465
13.98861480 8.47238860 6.02112660
13.32817200 9.16457900 3.77890485
10.08085410 7.48335580 6.48633870
12.20869800 7.78074400 7.67917785
9.20025960 9.55112100 8.20653360
10.62755130 9.83155080 9.03103785
14.61331770 11.40688240 4.63524180
14.07921750 11.55867520 6.21375015
19.45250220 12.78319820 8.57413320
20.60174220 12.38153580 7.29129225
18.68844660 12.48630300 4.78741800
16.68837030 11.40551720 8.59334535
16.03833120 10.85059380 7.03301880
16.24836210 12.59313660 7.33855575
18.05323500 16.50359240 7.03524165
18.13824120 15.60603200 8.57046240
17.11410240 15.01218340 7.24965225
19.61667540 15.01785700 4.57760775
20.94210300 16.01594800 7.71127305
19.64419770 8.32269100 5.25597270
20.47577760 8.01668500 7.52987940
16.09816470 5.75816900 6.14435670
17.10615480 7.25368500 4.45783635
16.07930670 8.29773040 8.67338865
16.68457140 5.91990060 8.75280135
18.45132900 8.66542300 10.10452965
19.07158470 7.10376320 10.07957445
19.13609100 5.36273460 4.42473315
18.68370570 4.38559480 5.70290085
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448481E+04 (-0.4419427E+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 = 14191.54088405
-Hartree energ DENC = -19710.13659895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82928790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00021920
eigenvalues EBANDS = -1102.60269490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.48104949 eV
energy without entropy = 1448.48083030 energy(sigma->0) = 1448.48097643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223878E+04 (-0.1147982E+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 = 14191.54088405
-Hartree energ DENC = -19710.13659895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82928790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03328949
eigenvalues EBANDS = -2326.51388915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.60292552 eV
energy without entropy = 224.56963604 energy(sigma->0) = 224.59182903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870516E+03 (-0.5834011E+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 = 14191.54088405
-Hartree energ DENC = -19710.13659895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82928790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02652368
eigenvalues EBANDS = -2913.55871766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44866879 eV
energy without entropy = -362.47519247 energy(sigma->0) = -362.45751002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7089756E+02 (-0.7066744E+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 = 14191.54088405
-Hartree energ DENC = -19710.13659895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82928790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03900916
eigenvalues EBANDS = -2984.46876779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34623344 eV
energy without entropy = -433.38524259 energy(sigma->0) = -433.35923649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591453E+01 (-0.1588764E+01)
number of electron 184.0000025 magnetization
augmentation part 8.2823658 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -19710.13659895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82928790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925986
eigenvalues EBANDS = -2986.06047178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93768672 eV
energy without entropy = -434.97694658 energy(sigma->0) = -434.95077334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4590040E+02 (-0.1478917E+02)
number of electron 184.0000025 magnetization
augmentation part 6.3899175 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20138.66585021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11582338
PAW double counting = 10124.71832000 -9979.22498732
entropy T*S EENTRO = 0.04740379
eigenvalues EBANDS = -2531.81058672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03728742 eV
energy without entropy = -389.08469121 energy(sigma->0) = -389.05308868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447164E+01 (-0.1362827E+01)
number of electron 184.0000024 magnetization
augmentation part 6.0973293 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20281.67498963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32266111
PAW double counting = 15022.52085629 -14877.74840826
entropy T*S EENTRO = 0.02657290
eigenvalues EBANDS = -2392.81940578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59012372 eV
energy without entropy = -385.61669662 energy(sigma->0) = -385.59898135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1469920E+01 (-0.2098066E+00)
number of electron 184.0000024 magnetization
augmentation part 6.1944152 magnetization
Broyden mixing:
rms(total) = 0.43176E+00 rms(broyden)= 0.43168E+00
rms(prec ) = 0.45115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2781 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20354.71583582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28941290
PAW double counting = 17241.44797879 -17096.88358384
entropy T*S EENTRO = 0.03862878
eigenvalues EBANDS = -2322.07939458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12020413 eV
energy without entropy = -384.15883290 energy(sigma->0) = -384.13308038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5425970E+00 (-0.1583461E+00)
number of electron 184.0000023 magnetization
augmentation part 6.1652456 magnetization
Broyden mixing:
rms(total) = 0.13728E+00 rms(broyden)= 0.13712E+00
rms(prec ) = 0.15612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.2853 1.1014 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20437.91715587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50107794
PAW double counting = 18936.60670284 -18792.35252711
entropy T*S EENTRO = 0.02562291
eigenvalues EBANDS = -2242.22391747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57760710 eV
energy without entropy = -383.60323001 energy(sigma->0) = -383.58614807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5937123E-01 (-0.4040261E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1578218 magnetization
Broyden mixing:
rms(total) = 0.10161E+00 rms(broyden)= 0.10143E+00
rms(prec ) = 0.11837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.3095 1.1070 1.0137 0.7760 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20453.95653057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89644156
PAW double counting = 18985.77671255 -18841.48943737
entropy T*S EENTRO = 0.02984770
eigenvalues EBANDS = -2226.55785940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51823587 eV
energy without entropy = -383.54808357 energy(sigma->0) = -383.52818510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3397936E-01 (-0.1536316E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1535831 magnetization
Broyden mixing:
rms(total) = 0.87421E-01 rms(broyden)= 0.87276E-01
rms(prec ) = 0.10464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.2483 1.3437 1.1141 1.1141 0.9133 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20463.50153385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11737158
PAW double counting = 19014.47348988 -18870.16224365
entropy T*S EENTRO = 0.03943268
eigenvalues EBANDS = -2217.23336280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48425651 eV
energy without entropy = -383.52368920 energy(sigma->0) = -383.49740074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1624232E-01 (-0.2105012E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1563051 magnetization
Broyden mixing:
rms(total) = 0.87824E-01 rms(broyden)= 0.87595E-01
rms(prec ) = 0.10073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
1.9868 1.9868 1.0636 1.0636 0.7586 0.7586 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20479.34430472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36215834
PAW double counting = 18998.84992358 -18854.47955687
entropy T*S EENTRO = 0.04040536
eigenvalues EBANDS = -2201.67922953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46801419 eV
energy without entropy = -383.50841954 energy(sigma->0) = -383.48148264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1530049E-01 (-0.1684468E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1518585 magnetization
Broyden mixing:
rms(total) = 0.69959E-01 rms(broyden)= 0.69692E-01
rms(prec ) = 0.82654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.1421 2.1421 1.0782 1.0782 0.8173 0.8173 0.4317 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20488.77200697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53151622
PAW double counting = 18987.94264344 -18843.55062528
entropy T*S EENTRO = 0.04237973
eigenvalues EBANDS = -2192.42921049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45271370 eV
energy without entropy = -383.49509343 energy(sigma->0) = -383.46684028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1374715E-01 (-0.6181162E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1504092 magnetization
Broyden mixing:
rms(total) = 0.41237E-01 rms(broyden)= 0.41113E-01
rms(prec ) = 0.51635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.5780 2.5780 1.0891 1.0891 0.9561 0.9561 0.8066 0.4199 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20500.13486862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71865012
PAW double counting = 18982.11857177 -18837.70254307
entropy T*S EENTRO = 0.04037405
eigenvalues EBANDS = -2181.26174046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43896655 eV
energy without entropy = -383.47934060 energy(sigma->0) = -383.45242457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2212187E-02 (-0.1571562E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1480234 magnetization
Broyden mixing:
rms(total) = 0.35921E-01 rms(broyden)= 0.35769E-01
rms(prec ) = 0.42967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.9033 2.6154 0.9317 0.9317 1.1196 1.1196 1.0234 0.4725 0.4725 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20517.77244188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97060056
PAW double counting = 18961.05694490 -18816.60576734
entropy T*S EENTRO = 0.03892116
eigenvalues EBANDS = -2163.90760142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43675436 eV
energy without entropy = -383.47567553 energy(sigma->0) = -383.44972809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2995707E-02 (-0.1500778E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1478790 magnetization
Broyden mixing:
rms(total) = 0.22546E-01 rms(broyden)= 0.22494E-01
rms(prec ) = 0.27807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
3.2980 2.5236 0.9713 0.9713 1.1185 1.1185 1.0643 0.6004 0.6004 0.4939
0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20524.72613869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04954188
PAW double counting = 18948.52632077 -18804.06730625
entropy T*S EENTRO = 0.03923285
eigenvalues EBANDS = -2157.04399027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43975007 eV
energy without entropy = -383.47898292 energy(sigma->0) = -383.45282769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6880530E-02 (-0.2677003E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1464640 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15664E-01
rms(prec ) = 0.20002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
3.7910 2.4629 1.4119 1.0417 1.0417 1.1590 1.1590 0.8614 0.8614 0.4909
0.4909 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20531.58795476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11131556
PAW double counting = 18935.72581267 -18791.26187606
entropy T*S EENTRO = 0.03891757
eigenvalues EBANDS = -2150.25543522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44663060 eV
energy without entropy = -383.48554817 energy(sigma->0) = -383.45960312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1065735E-01 (-0.2918437E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1459599 magnetization
Broyden mixing:
rms(total) = 0.77759E-02 rms(broyden)= 0.77168E-02
rms(prec ) = 0.10709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
4.6115 2.4912 2.2882 1.0047 1.0047 1.1877 0.9460 0.9460 1.0009 1.0009
0.4901 0.4901 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20539.11969138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16307594
PAW double counting = 18926.30270620 -18781.83702470
entropy T*S EENTRO = 0.03905247
eigenvalues EBANDS = -2142.78799613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45728796 eV
energy without entropy = -383.49634043 energy(sigma->0) = -383.47030545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1202735E-01 (-0.1890821E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1462939 magnetization
Broyden mixing:
rms(total) = 0.63637E-02 rms(broyden)= 0.63524E-02
rms(prec ) = 0.76338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
5.4488 2.7014 2.3771 1.0576 1.0576 1.3162 1.1184 1.1184 0.9026 0.9026
0.7485 0.4909 0.4909 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20545.25944679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18034934
PAW double counting = 18919.31014056 -18774.84312156
entropy T*S EENTRO = 0.03900712
eigenvalues EBANDS = -2136.67883363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46931531 eV
energy without entropy = -383.50832243 energy(sigma->0) = -383.48231768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5994525E-02 (-0.8204473E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1463319 magnetization
Broyden mixing:
rms(total) = 0.62167E-02 rms(broyden)= 0.62048E-02
rms(prec ) = 0.69865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
5.8122 2.7389 2.4856 1.0848 1.0848 1.2156 1.1443 1.1443 0.9101 0.9101
0.7716 0.7716 0.4892 0.4892 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20547.27872677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18329254
PAW double counting = 18920.35703251 -18775.88969786
entropy T*S EENTRO = 0.03902580
eigenvalues EBANDS = -2134.66882570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47530983 eV
energy without entropy = -383.51433564 energy(sigma->0) = -383.48831844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3329696E-02 (-0.1601133E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1459515 magnetization
Broyden mixing:
rms(total) = 0.60674E-02 rms(broyden)= 0.60653E-02
rms(prec ) = 0.67691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
6.5380 3.1561 2.4423 1.6370 1.3464 1.3464 1.0207 1.0207 0.9932 0.9932
0.8712 0.8712 0.7630 0.4899 0.4899 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20547.96495377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18330590
PAW double counting = 18925.24584729 -18780.77886556
entropy T*S EENTRO = 0.03896589
eigenvalues EBANDS = -2133.98552892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47863953 eV
energy without entropy = -383.51760542 energy(sigma->0) = -383.49162816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5726697E-02 (-0.4722999E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1460745 magnetization
Broyden mixing:
rms(total) = 0.20336E-02 rms(broyden)= 0.20212E-02
rms(prec ) = 0.23903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
7.2038 3.5011 2.3640 2.3640 1.1725 1.1725 1.0011 1.0011 1.0564 1.0564
0.8788 0.8788 0.8723 0.8723 0.4899 0.4899 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20548.75824167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17345049
PAW double counting = 18932.62323033 -18788.15514092
entropy T*S EENTRO = 0.03884997
eigenvalues EBANDS = -2133.18910406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48436623 eV
energy without entropy = -383.52321619 energy(sigma->0) = -383.49731622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2094520E-02 (-0.1168303E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1459673 magnetization
Broyden mixing:
rms(total) = 0.22990E-02 rms(broyden)= 0.22909E-02
rms(prec ) = 0.25147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
7.3188 3.5187 2.3874 2.3874 1.2583 1.2583 1.1786 1.1786 0.9655 0.9655
0.9246 0.9246 0.8928 0.7765 0.7765 0.4899 0.4899 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.06335485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17144511
PAW double counting = 18934.29585150 -18789.82739843
entropy T*S EENTRO = 0.03887222
eigenvalues EBANDS = -2132.88446594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48646075 eV
energy without entropy = -383.52533297 energy(sigma->0) = -383.49941815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7567750E-03 (-0.3127162E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1458944 magnetization
Broyden mixing:
rms(total) = 0.14666E-02 rms(broyden)= 0.14649E-02
rms(prec ) = 0.16627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
7.5239 3.5075 2.1265 2.1265 2.1353 1.1833 1.1833 0.9727 0.9727 1.0963
1.0963 0.9432 0.9432 0.8779 0.8779 0.8094 0.4899 0.4899 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.09581146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16940131
PAW double counting = 18932.77791295 -18788.30926367
entropy T*S EENTRO = 0.03886734
eigenvalues EBANDS = -2132.85091364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48721752 eV
energy without entropy = -383.52608486 energy(sigma->0) = -383.50017330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6988251E-03 (-0.2029832E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1459086 magnetization
Broyden mixing:
rms(total) = 0.76126E-03 rms(broyden)= 0.76057E-03
rms(prec ) = 0.93485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
7.9799 4.5208 2.5303 2.5303 1.5441 1.5441 0.9915 0.9915 1.0902 1.0902
0.9374 0.9374 1.1181 1.0255 1.0255 0.8281 0.8281 0.4899 0.4899 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.17655429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16881392
PAW double counting = 18931.63118707 -18787.16263051
entropy T*S EENTRO = 0.03887990
eigenvalues EBANDS = -2132.77020208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48791635 eV
energy without entropy = -383.52679624 energy(sigma->0) = -383.50087631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8089130E-03 (-0.4233228E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1459065 magnetization
Broyden mixing:
rms(total) = 0.47388E-03 rms(broyden)= 0.47321E-03
rms(prec ) = 0.55411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
8.1101 4.7140 2.5929 2.5929 1.7113 1.7113 1.2331 1.2331 1.1291 1.1291
0.9908 0.9908 0.9262 0.9262 1.0306 0.4899 0.4899 0.4206 0.8266 0.8266
0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.23280262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16677294
PAW double counting = 18932.28301799 -18787.81453986
entropy T*S EENTRO = 0.03887817
eigenvalues EBANDS = -2132.71264152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48872526 eV
energy without entropy = -383.52760343 energy(sigma->0) = -383.50168465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2192671E-03 (-0.6328106E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1459024 magnetization
Broyden mixing:
rms(total) = 0.42389E-03 rms(broyden)= 0.42368E-03
rms(prec ) = 0.48741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
8.5279 5.3790 2.8905 2.6057 2.0331 1.5310 1.5310 0.9925 0.9925 1.1009
1.1009 1.1777 1.1777 0.9301 0.9301 0.4899 0.4899 0.4206 0.8579 0.8579
0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.26076567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16681543
PAW double counting = 18931.96250927 -18787.49406558
entropy T*S EENTRO = 0.03886740
eigenvalues EBANDS = -2132.68489503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48894453 eV
energy without entropy = -383.52781193 energy(sigma->0) = -383.50190033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1584672E-03 (-0.6191703E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1458998 magnetization
Broyden mixing:
rms(total) = 0.21016E-03 rms(broyden)= 0.20930E-03
rms(prec ) = 0.24423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
8.5694 5.5430 3.0649 2.4520 2.0950 1.4218 1.4218 1.3060 1.3060 1.1524
1.1524 0.9918 0.9918 0.9290 0.9290 0.4206 0.4899 0.4899 0.8264 0.8264
0.9223 0.9223 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.28151519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16679468
PAW double counting = 18931.52116157 -18787.05278081
entropy T*S EENTRO = 0.03887191
eigenvalues EBANDS = -2132.66422480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48910299 eV
energy without entropy = -383.52797491 energy(sigma->0) = -383.50206030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4254671E-04 (-0.2053857E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1458968 magnetization
Broyden mixing:
rms(total) = 0.26957E-03 rms(broyden)= 0.26876E-03
rms(prec ) = 0.29852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
8.5875 5.7463 2.9766 2.5353 2.2515 2.2515 1.4355 1.4355 0.9842 0.9842
1.2080 1.0171 1.0171 0.9369 0.9369 1.0828 1.0828 0.4899 0.4899 0.4206
0.8654 0.8654 0.8545 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.28794323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16692892
PAW double counting = 18931.50101276 -18787.03264673
entropy T*S EENTRO = 0.03887646
eigenvalues EBANDS = -2132.65796338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48914554 eV
energy without entropy = -383.52802200 energy(sigma->0) = -383.50210436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4827114E-04 (-0.1743523E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1459018 magnetization
Broyden mixing:
rms(total) = 0.16891E-03 rms(broyden)= 0.16851E-03
rms(prec ) = 0.18855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.6588 6.2495 3.6770 2.5286 2.5286 1.8823 1.3504 1.3504 1.3022 1.3022
0.9840 0.9840 1.0499 1.0499 0.9321 0.9321 0.4206 0.4899 0.4899 1.0436
1.0436 0.8661 0.8661 0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.29318115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16678267
PAW double counting = 18931.52038808 -18787.05204968
entropy T*S EENTRO = 0.03887379
eigenvalues EBANDS = -2132.65259718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48919381 eV
energy without entropy = -383.52806760 energy(sigma->0) = -383.50215174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2257166E-04 (-0.1030000E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1458948 magnetization
Broyden mixing:
rms(total) = 0.10372E-03 rms(broyden)= 0.10353E-03
rms(prec ) = 0.11131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7516
8.6931 6.4616 3.9867 2.6518 2.4687 1.8034 1.8034 1.3043 1.3043 1.2861
0.9794 0.9794 1.0536 1.0536 1.0351 1.0351 0.9268 0.9268 0.4899 0.4899
0.4206 0.9618 0.9618 0.8415 0.8415 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.30013746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16685368
PAW double counting = 18931.47818239 -18787.00984971
entropy T*S EENTRO = 0.03887036
eigenvalues EBANDS = -2132.64572529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48921638 eV
energy without entropy = -383.52808674 energy(sigma->0) = -383.50217317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9010062E-05 (-0.4740194E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1458948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.54088405
-Hartree energ DENC = -20549.30218933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16682797
PAW double counting = 18931.51591208 -18787.04755924
entropy T*S EENTRO = 0.03887040
eigenvalues EBANDS = -2132.64367693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48922539 eV
energy without entropy = -383.52809580 energy(sigma->0) = -383.50218219
--------------------------------------------------------------------------------------------------------
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 -57.5716 2 -57.4047 3 -57.9602 4 -57.6640 5 -57.5714
6 -58.0359 7 -93.0496 8 -93.5112 9 -92.9977 10 -92.7326
11 -92.7265 12 -93.1921 13 -93.5882 14 -93.1643 15 -92.7968
16 -92.8769 17 -79.3512 18 -79.6699 19 -80.4231 20 -80.2357
21 -79.5182 22 -79.8515 23 -80.5043 24 -80.3096 25 -71.9097
26 -72.1664 27 -72.1809 28 -71.9466 29 -72.4742 30 -72.2255
31 -41.6889 32 -41.5953 33 -43.3903 34 -41.2020 35 -41.1578
36 -41.2622 37 -41.7562 38 -41.7917 39 -41.7257 40 -44.7451
41 -44.6806 42 -39.6968 43 -39.6920 44 -39.6435 45 -39.7191
46 -39.6841 47 -39.7654 48 -42.8632 49 -42.8983 50 -42.8517
51 -42.9051 52 -41.7910 53 -41.6988 54 -43.5529 55 -41.3953
56 -41.3286 57 -41.4828 58 -41.8266 59 -41.8577 60 -41.8039
61 -44.8335 62 -44.7417 63 -39.9145 64 -39.8948 65 -39.8264
66 -39.8023 67 -39.7781 68 -39.8422 69 -43.0608 70 -43.0222
71 -42.9799 72 -43.0340
E-fermi : -5.1252 XC(G=0): -1.0346 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -24.9988 2.00000
3 -24.5235 2.00000
4 -24.4420 2.00000
5 -24.1828 2.00000
6 -24.0286 2.00000
7 -23.6749 2.00000
8 -23.4998 2.00000
9 -20.6125 2.00000
10 -20.4539 2.00000
11 -20.3774 2.00000
12 -20.2661 2.00000
13 -19.5719 2.00000
14 -19.4710 2.00000
15 -17.3106 2.00000
16 -17.2182 2.00000
17 -16.8208 2.00000
18 -16.6885 2.00000
19 -16.4165 2.00000
20 -16.2614 2.00000
21 -13.7358 2.00000
22 -13.5747 2.00000
23 -13.3939 2.00000
24 -13.1954 2.00000
25 -12.8196 2.00000
26 -12.7532 2.00000
27 -12.5664 2.00000
28 -12.5006 2.00000
29 -12.2732 2.00000
30 -12.0995 2.00000
31 -11.7409 2.00000
32 -11.5818 2.00000
33 -11.4538 2.00000
34 -11.3994 2.00000
35 -11.2993 2.00000
36 -11.2511 2.00000
37 -10.6138 2.00000
38 -10.4775 2.00000
39 -10.2681 2.00000
40 -10.1599 2.00000
41 -10.0228 2.00000
42 -9.9140 2.00000
43 -9.8645 2.00000
44 -9.7740 2.00000
45 -9.6759 2.00000
46 -9.6395 2.00000
47 -9.5372 2.00000
48 -9.4891 2.00000
49 -9.4274 2.00000
50 -9.3637 2.00000
51 -9.3056 2.00000
52 -9.2306 2.00000
53 -9.1462 2.00000
54 -9.1016 2.00000
55 -9.0570 2.00000
56 -8.9078 2.00000
57 -8.8255 2.00000
58 -8.6974 2.00000
59 -8.6798 2.00000
60 -8.6040 2.00000
61 -8.4632 2.00000
62 -8.4179 2.00000
63 -8.2459 2.00000
64 -8.1548 2.00000
65 -8.1243 2.00000
66 -8.0494 2.00000
67 -7.9495 2.00000
68 -7.8988 2.00000
69 -7.8655 2.00000
70 -7.7823 2.00000
71 -7.5490 2.00000
72 -7.4451 2.00000
73 -7.4339 2.00000
74 -7.3305 2.00000
75 -7.2142 2.00000
76 -7.1014 2.00000
77 -7.0341 2.00000
78 -7.0159 2.00000
79 -6.8926 2.00000
80 -6.8115 2.00000
81 -6.7856 2.00000
82 -6.7262 2.00000
83 -6.7065 2.00000
84 -6.5401 2.00000
85 -6.1323 2.00000
86 -6.0725 2.00000
87 -5.9256 2.00000
88 -5.8455 2.00000
89 -5.5893 2.00497
90 -5.3401 2.06245
91 -5.2991 2.01162
92 -5.2655 1.92096
93 -0.8442 -0.00000
94 -0.7556 -0.00000
95 -0.4210 -0.00000
96 -0.3094 -0.00000
97 -0.1980 -0.00000
98 -0.1176 -0.00000
99 -0.0473 -0.00000
100 -0.0210 -0.00000
101 0.1574 -0.00000
102 0.2320 0.00000
103 0.2828 0.00000
104 0.3564 0.00000
105 0.3860 0.00000
106 0.4002 0.00000
107 0.5068 0.00000
108 0.5187 0.00000
109 0.5582 0.00000
110 0.6188 0.00000
111 0.6458 0.00000
112 0.6581 0.00000
113 0.6792 0.00000
114 0.7089 0.00000
115 0.7573 0.00000
116 0.7708 0.00000
117 0.8082 0.00000
118 0.8181 0.00000
119 0.8295 0.00000
120 0.8567 0.00000
121 0.9064 0.00000
122 0.9184 0.00000
123 0.9304 0.00000
124 1.0526 0.00000
125 1.0615 0.00000
126 1.0774 0.00000
127 1.0952 0.00000
128 1.1181 0.00000
129 1.1625 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 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.201 -0.039 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5016.51622 3841.86119 5333.15075 628.26084 -453.35839 1359.07061
Hartree 7003.81861 5974.94376 7570.54433 528.15968 -380.65561 1310.57647
E(xc) -723.79731 -724.05235 -723.87221 0.26968 -0.29831 -0.08842
Local -14012.09868-11806.54777-14870.40973 -1148.14992 812.17880 -2671.57850
n-local -65.14703 -62.85287 -64.35670 0.06205 -0.16860 -1.23888
augment 10.95580 10.20430 10.05510 -0.36066 1.46980 -0.03800
Kinetic 2746.01436 2742.25873 2721.13922 -7.57165 20.78913 3.94757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9752840 -11.4222667 -10.9864964 0.6700131 -0.0431944 0.6508517
in kB -1.9538168 -2.0333885 -1.9558128 0.1192755 -0.0076895 0.1158644
external PRESSURE = -1.9810061 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
-----------------------------------------------------------------------------------------------
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0.552E+02 0.183E+03 0.271E+02 -.549E+02 -.180E+03 -.268E+02 -.334E+00 -.302E+01 -.296E+00 0.553E-04 -.225E-04 0.270E-04
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0.778E+02 -.575E+02 -.922E+02 -.750E+02 0.569E+02 0.909E+02 -.281E+01 0.535E+00 0.124E+01 0.114E-04 0.110E-04 0.816E-04
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0.145E+02 -.432E+01 -.813E+02 -.146E+02 0.336E+01 0.866E+02 0.520E-01 0.970E+00 -.528E+01 -.936E-05 0.147E-05 0.579E-04
0.417E+02 0.253E+02 0.521E+01 -.449E+02 -.290E+02 -.754E+01 0.320E+01 0.371E+01 0.235E+01 -.124E-04 -.138E-04 0.127E-04
0.407E+02 -.651E+02 -.100E+02 -.428E+02 0.699E+02 0.922E+01 0.217E+01 -.481E+01 0.820E+00 -.143E-04 0.223E-04 0.184E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.173E+00 -.493E+01 0.213E+01 -.649E-05 -.429E-04 0.240E-04
0.426E+01 -.354E+02 -.734E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.560E+00 -.532E+01 -.828E-05 -.181E-04 0.361E-04
0.620E+02 -.147E+02 -.428E+00 -.668E+02 0.124E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 0.406E-05 -.137E-04 0.194E-04
-.348E+02 -.891E+02 0.868E+02 0.368E+02 0.954E+02 -.919E+02 -.198E+01 -.630E+01 0.506E+01 0.572E-05 -.209E-04 -.444E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.962E+02 0.767E+02 -.327E+00 -.603E+01 -.567E+01 -.132E-04 -.921E-05 0.366E-04
-.463E+02 0.150E+02 0.512E+02 0.470E+02 -.152E+02 -.541E+02 -.713E+00 0.160E+00 0.298E+01 0.198E-04 0.164E-04 -.373E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.265E+02 0.209E+02 -.244E+01 0.845E+00 -.170E+01 0.340E-05 -.351E-05 0.169E-08
0.374E+02 0.436E+02 -.214E+00 -.401E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.976E+00 -.319E-04 0.962E-05 0.138E-04
0.702E+01 0.132E+01 0.522E+02 -.756E+01 0.462E+00 -.547E+02 0.539E+00 -.178E+01 0.249E+01 -.126E-04 0.243E-04 -.859E-05
0.375E+02 -.273E+01 -.276E+02 -.398E+02 0.471E+01 0.278E+02 0.232E+01 -.200E+01 -.188E+00 -.109E-04 0.742E-06 0.135E-04
0.186E+02 0.570E+02 -.249E+02 -.196E+02 -.598E+02 0.253E+02 0.110E+01 0.284E+01 -.373E+00 0.164E-05 0.632E-05 -.835E-05
-.285E+02 -.569E+02 -.554E+02 0.297E+02 0.631E+02 0.569E+02 -.134E+01 -.662E+01 -.167E+01 0.437E-05 0.184E-04 0.668E-05
-.749E+02 0.560E+02 -.451E+02 0.799E+02 -.596E+02 0.464E+02 -.544E+01 0.389E+01 -.148E+01 0.166E-04 -.306E-05 -.102E-04
-.702E+02 0.113E+02 0.650E+02 0.754E+02 -.967E+01 -.698E+02 -.517E+01 -.158E+01 0.482E+01 0.623E-04 0.474E-04 -.338E-04
-.349E+02 0.835E+02 -.333E+02 0.370E+02 -.892E+02 0.378E+02 -.196E+01 0.549E+01 -.440E+01 0.204E-04 -.195E-04 0.633E-04
-----------------------------------------------------------------------------------------------
0.391E+02 -.587E+02 -.325E+02 -.426E-13 -.199E-12 -.853E-13 -.391E+02 0.587E+02 0.325E+02 0.265E-03 -.160E-02 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23332 10.56451 4.71048 -0.015200 -0.004706 -0.004498
7.78898 7.95934 3.98101 -0.016417 -0.008388 -0.004065
3.88414 9.14075 3.22949 -0.009553 0.002050 -0.004163
19.57917 12.75520 7.47833 0.025517 -0.016668 0.003231
16.68785 11.59923 7.51017 0.037561 -0.042982 0.021068
18.07675 15.49502 7.47614 0.008216 -0.003104 -0.003391
7.84829 9.82234 4.08253 0.084982 0.019380 0.061072
4.83244 10.73382 3.49605 0.004310 -0.003162 0.004365
10.59311 10.81051 5.22729 0.072610 -0.015247 -0.010356
13.26368 9.51635 5.22826 -0.015582 0.005064 0.028930
11.02395 8.46525 7.09230 -0.003019 0.059554 -0.005565
18.39617 11.47711 6.76505 -0.041505 0.078519 -0.055110
19.50647 14.48689 6.80540 -0.028374 0.002241 -0.026363
19.30045 8.42461 6.70966 -0.044328 -0.036616 -0.111264
17.35165 6.39674 5.65272 0.084666 -0.177778 -0.150429
17.20006 7.31297 8.57840 -0.426612 -0.178009 -0.560706
8.22464 10.47757 2.61226 -0.021241 0.003441 -0.022062
9.05151 10.23071 5.14607 -0.122862 -0.033080 -0.056683
5.56651 11.25119 2.08183 -0.004404 0.005885 -0.005954
3.77339 11.95603 3.90415 -0.002086 0.006068 0.001252
18.31114 11.64430 5.11910 0.001344 -0.012244 0.048389
18.98840 9.98388 7.12453 0.028412 -0.048487 0.038509
19.38484 14.26810 5.14736 -0.005784 -0.016382 0.033124
20.93291 15.31503 7.04099 0.025587 0.052145 0.038128
11.63514 9.55096 5.85086 -0.010024 -0.008577 0.004503
10.14878 9.22142 8.37404 -0.034996 -0.051074 -0.059229
13.91172 11.11556 5.31283 -0.006442 0.000494 -0.000044
17.93914 7.37882 6.97722 0.053592 0.114363 0.231285
18.24519 7.68625 9.86948 1.015881 0.228515 0.656761
18.40134 5.13727 5.08746 -0.271770 0.297242 -0.038437
5.88355 9.99313 5.58774 0.006283 0.005322 -0.001853
6.46848 11.58174 5.07124 0.004031 0.000449 -0.000626
7.46155 10.88921 2.15370 0.017764 -0.016673 0.010367
7.63349 7.49815 4.96764 -0.004429 -0.000728 0.004139
8.74019 7.57884 3.57911 0.002178 -0.006241 -0.000924
6.98562 7.62008 3.30903 0.002350 -0.004988 0.004935
3.08876 9.26620 2.47842 0.006533 0.001307 0.003441
3.41677 8.78740 4.16234 -0.000960 0.002476 -0.002963
4.55466 8.34299 2.87583 -0.002924 -0.001759 -0.001307
5.01000 11.71369 1.43532 0.000974 0.000981 0.000098
2.92072 11.70777 4.29192 -0.002219 -0.003948 0.001671
11.08686 11.21117 3.87993 -0.003420 0.006300 0.005068
10.55890 11.98638 6.14334 -0.005741 0.010472 0.012169
13.98861 8.47239 6.02113 -0.002530 0.005203 -0.015819
13.32817 9.16458 3.77890 -0.007846 -0.015661 -0.016617
10.08085 7.48336 6.48634 -0.010892 -0.014364 -0.000340
12.20870 7.78074 7.67918 0.007720 -0.009745 0.007327
9.20026 9.55112 8.20653 0.019987 -0.007744 0.002014
10.62755 9.83155 9.03104 0.020454 0.034274 0.031690
14.61332 11.40688 4.63524 0.005654 -0.001470 -0.007677
14.07922 11.55868 6.21375 -0.018912 -0.000081 -0.027790
19.45250 12.78320 8.57413 0.013359 0.009699 0.005991
20.60174 12.38154 7.29129 0.007600 0.009711 0.004935
18.68845 12.48630 4.78742 -0.003405 0.001446 0.006791
16.68837 11.40552 8.59335 0.017061 0.009572 -0.001938
16.03833 10.85059 7.03302 -0.016740 -0.006626 0.018404
16.24836 12.59314 7.33856 -0.014217 0.021166 -0.002102
18.05323 16.50359 7.03524 0.000211 0.001181 -0.000612
18.13824 15.60603 8.57046 0.005508 0.000748 -0.007080
17.11410 15.01218 7.24965 0.003980 -0.000953 -0.002881
19.61668 15.01786 4.57761 0.008582 0.018806 -0.013905
20.94210 16.01595 7.71127 0.001446 -0.023064 -0.024672
19.64420 8.32269 5.25597 0.004650 0.005041 0.039100
20.47578 8.01669 7.52988 0.013222 -0.003231 0.026679
16.09816 5.75817 6.14436 -0.011812 0.003616 0.016141
17.10615 7.25369 4.45784 0.002819 0.000746 0.015669
16.07931 8.29773 8.67339 0.032310 -0.021925 0.013450
16.68457 5.91990 8.75280 0.033644 0.055196 0.013178
18.45133 8.66542 10.10453 -0.140765 -0.397345 -0.104425
19.07158 7.10376 10.07957 -0.509796 0.297618 -0.134951
19.13609 5.36273 4.42473 0.077081 0.008287 -0.060602
18.68371 4.38559 5.70290 0.078729 -0.191530 0.133533
-----------------------------------------------------------------------------------
total drift: 0.029695 -0.034627 0.017653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4892253939 eV
energy without entropy= -383.5280957960 energy(sigma->0) = -383.50218219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.318 1.948
9 0.677 0.962 0.267 1.906
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.894
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.913
15 0.678 0.980 0.235 1.894
16 0.680 0.984 0.240 1.905
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.230 0.013 3.207
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
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 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 691.919
User time (sec): 614.711
System time (sec): 77.208
Elapsed time (sec): 694.966
Maximum memory used (kb): 1307232.
Average memory used (kb): N/A
Minor page faults: 352937
Major page faults: 0
Voluntary context switches: 12695