iterations/neb0_image02_iter56_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 09:47:03
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 1.11 8 1.86 7 1.89
2 0.257 0.398 0.262- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 53 1.10 52 1.11 13 1.87 12 1.88
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.64 17 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 1.50 18 1.66 25 1.74
10 0.440 0.476 0.344- 44 1.50 45 1.50 27 1.72 25 1.74
11 0.365 0.424 0.468- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.616 0.574 0.456- 21 1.65 22 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.67 4 1.87 6 1.87
14 0.646 0.421 0.451- 63 1.47 64 1.49 22 1.65 28 1.73
15 0.581 0.319 0.379- 66 1.47 65 1.48 30 1.72 28 1.79
16 0.576 0.364 0.575- 68 1.48 67 1.50 29 1.73 28 1.75
17 0.272 0.523 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.338- 7 1.64 9 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.97 12 1.65
22 0.636 0.499 0.480- 14 1.65 12 1.66
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.472- 62 0.98 13 1.67
25 0.385 0.478 0.386- 9 1.74 10 1.74 11 1.75
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 1.72
28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.79
29 0.612 0.384 0.661- 69 1.02 70 1.02 16 1.73
30 0.615 0.256 0.342- 72 1.01 71 1.03 15 1.72
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 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 0.418 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 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.50
44 0.464 0.423 0.396- 10 1.50
45 0.442 0.458 0.247- 10 1.50
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.50
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.305- 27 1.01
51 0.467 0.578 0.409- 27 1.02
52 0.651 0.639 0.576- 4 1.11
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.97
55 0.559 0.570 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 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 0.98
63 0.658 0.416 0.355- 14 1.47
64 0.685 0.401 0.507- 14 1.49
65 0.539 0.288 0.414- 15 1.48
66 0.573 0.363 0.302- 15 1.47
67 0.538 0.413 0.583- 16 1.50
68 0.559 0.295 0.588- 16 1.48
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.02
71 0.640 0.267 0.298- 30 1.03
72 0.625 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)
0.205321360 0.528990840 0.309417400
0.256906160 0.398338430 0.261898690
0.126697190 0.457475770 0.211430440
0.655371960 0.637457720 0.502501810
0.558963200 0.579207750 0.506425610
0.604977850 0.774709470 0.502668570
0.259395680 0.491511940 0.268386990
0.158366360 0.537027110 0.229000220
0.350864880 0.540961950 0.344647250
0.439613610 0.476033480 0.344310490
0.365255640 0.424076950 0.468431640
0.615678900 0.573846770 0.455836610
0.652526830 0.724360550 0.457521490
0.646357150 0.420729680 0.450794380
0.580773690 0.319498520 0.379074470
0.576024890 0.364020680 0.574932430
0.271593910 0.523004260 0.169561910
0.299108200 0.511974390 0.338289940
0.182406560 0.562782960 0.134133640
0.123188240 0.598124430 0.257493360
0.612018150 0.582135500 0.346683540
0.636008360 0.498833950 0.479583840
0.648227370 0.713173510 0.347214150
0.699983310 0.766155950 0.472132130
0.385465580 0.478448610 0.386449840
0.335754590 0.461123740 0.554289310
0.461774780 0.555378160 0.349294250
0.601103560 0.368963270 0.470162420
0.611526970 0.384408980 0.661467010
0.615114200 0.256147480 0.342103610
0.193698950 0.500787250 0.368222200
0.213252410 0.579926560 0.333197730
0.246430150 0.544619190 0.139076600
0.251574870 0.374889710 0.327382870
0.288638240 0.379084470 0.235147200
0.230211280 0.381657550 0.216814240
0.100426320 0.464069990 0.161131720
0.110921410 0.439857700 0.273387550
0.149006400 0.417542510 0.187905500
0.163829610 0.586321420 0.091808150
0.094760830 0.585370410 0.282863790
0.367295120 0.561612210 0.255204510
0.349376500 0.599978590 0.405971600
0.463642490 0.423319990 0.396289610
0.441517190 0.458053240 0.247326350
0.334094440 0.374767480 0.428111300
0.404904680 0.389609240 0.507986850
0.304028580 0.477207930 0.542106840
0.351146940 0.492404060 0.597822340
0.485094100 0.570284200 0.304531290
0.466673550 0.578436550 0.409114240
0.651471110 0.638978180 0.575753800
0.689530820 0.619568320 0.489470980
0.624991850 0.623365750 0.323808690
0.558647200 0.570417710 0.578730070
0.537403110 0.541378310 0.474898160
0.543989300 0.628764200 0.493751570
0.604259410 0.825068270 0.473095180
0.607114200 0.780455140 0.575607480
0.572802510 0.750638080 0.487850520
0.656557020 0.750106450 0.309118180
0.700489750 0.800743460 0.517965300
0.657514550 0.415860940 0.355348530
0.685371240 0.400625180 0.506552710
0.539320920 0.288490620 0.413877870
0.573120380 0.362683410 0.301545890
0.538372420 0.413104900 0.582795660
0.559494000 0.294948330 0.587553720
0.617176550 0.432919940 0.677838480
0.638419120 0.354990030 0.676665740
0.640109260 0.267381720 0.297657060
0.624630020 0.218110910 0.382382790
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)
0.20532136 0.52899084 0.30941740
0.25690616 0.39833843 0.26189869
0.12669719 0.45747577 0.21143044
0.65537196 0.63745772 0.50250181
0.55896320 0.57920775 0.50642561
0.60497785 0.77470947 0.50266857
0.25939568 0.49151194 0.26838699
0.15836636 0.53702711 0.22900022
0.35086488 0.54096195 0.34464725
0.43961361 0.47603348 0.34431049
0.36525564 0.42407695 0.46843164
0.61567890 0.57384677 0.45583661
0.65252683 0.72436055 0.45752149
0.64635715 0.42072968 0.45079438
0.58077369 0.31949852 0.37907447
0.57602489 0.36402068 0.57493243
0.27159391 0.52300426 0.16956191
0.29910820 0.51197439 0.33828994
0.18240656 0.56278296 0.13413364
0.12318824 0.59812443 0.25749336
0.61201815 0.58213550 0.34668354
0.63600836 0.49883395 0.47958384
0.64822737 0.71317351 0.34721415
0.69998331 0.76615595 0.47213213
0.38546558 0.47844861 0.38644984
0.33575459 0.46112374 0.55428931
0.46177478 0.55537816 0.34929425
0.60110356 0.36896327 0.47016242
0.61152697 0.38440898 0.66146701
0.61511420 0.25614748 0.34210361
0.19369895 0.50078725 0.36822220
0.21325241 0.57992656 0.33319773
0.24643015 0.54461919 0.13907660
0.25157487 0.37488971 0.32738287
0.28863824 0.37908447 0.23514720
0.23021128 0.38165755 0.21681424
0.10042632 0.46406999 0.16113172
0.11092141 0.43985770 0.27338755
0.14900640 0.41754251 0.18790550
0.16382961 0.58632142 0.09180815
0.09476083 0.58537041 0.28286379
0.36729512 0.56161221 0.25520451
0.34937650 0.59997859 0.40597160
0.46364249 0.42331999 0.39628961
0.44151719 0.45805324 0.24732635
0.33409444 0.37476748 0.42811130
0.40490468 0.38960924 0.50798685
0.30402858 0.47720793 0.54210684
0.35114694 0.49240406 0.59782234
0.48509410 0.57028420 0.30453129
0.46667355 0.57843655 0.40911424
0.65147111 0.63897818 0.57575380
0.68953082 0.61956832 0.48947098
0.62499185 0.62336575 0.32380869
0.55864720 0.57041771 0.57873007
0.53740311 0.54137831 0.47489816
0.54398930 0.62876420 0.49375157
0.60425941 0.82506827 0.47309518
0.60711420 0.78045514 0.57560748
0.57280251 0.75063808 0.48785052
0.65655702 0.75010645 0.30911818
0.70048975 0.80074346 0.51796530
0.65751455 0.41586094 0.35534853
0.68537124 0.40062518 0.50655271
0.53932092 0.28849062 0.41387787
0.57312038 0.36268341 0.30154589
0.53837242 0.41310490 0.58279566
0.55949400 0.29494833 0.58755372
0.61717655 0.43291994 0.67783848
0.63841912 0.35499003 0.67666574
0.64010926 0.26738172 0.29765706
0.62463002 0.21811091 0.38238279
position of ions in cartesian coordinates (Angst):
6.15964080 10.57981680 4.64126100
7.70718480 7.96676860 3.92848035
3.80091570 9.14951540 3.17145660
19.66115880 12.74915440 7.53752715
16.76889600 11.58415500 7.59638415
18.14933550 15.49418940 7.54002855
7.78187040 9.83023880 4.02580485
4.75099080 10.74054220 3.43500330
10.52594640 10.81923900 5.16970875
13.18840830 9.52066960 5.16465735
10.95766920 8.48153900 7.02647460
18.47036700 11.47693540 6.83754915
19.57580490 14.48721100 6.86282235
19.39071450 8.41459360 6.76191570
17.42321070 6.38997040 5.68611705
17.28074670 7.28041360 8.62398645
8.14781730 10.46008520 2.54342865
8.97324600 10.23948780 5.07434910
5.47219680 11.25565920 2.01200460
3.69564720 11.96248860 3.86240040
18.36054450 11.64271000 5.20025310
19.08025080 9.97667900 7.19375760
19.44682110 14.26347020 5.20821225
20.99949930 15.32311900 7.08198195
11.56396740 9.56897220 5.79674760
10.07263770 9.22247480 8.31433965
13.85324340 11.10756320 5.23941375
18.03310680 7.37926540 7.05243630
18.34580910 7.68817960 9.92200515
18.45342600 5.12294960 5.13155415
5.81096850 10.01574500 5.52333300
6.39757230 11.59853120 4.99796595
7.39290450 10.89238380 2.08614900
7.54724610 7.49779420 4.91074305
8.65914720 7.58168940 3.52720800
6.90633840 7.63315100 3.25221360
3.01278960 9.28139980 2.41697580
3.32764230 8.79715400 4.10081325
4.47019200 8.35085020 2.81858250
4.91488830 11.72642840 1.37712225
2.84282490 11.70740820 4.24295685
11.01885360 11.23224420 3.82806765
10.48129500 11.99957180 6.08957400
13.90927470 8.46639980 5.94434415
13.24551570 9.16106480 3.70989525
10.02283320 7.49534960 6.42166950
12.14714040 7.79218480 7.61980275
9.12085740 9.54415860 8.13160260
10.53440820 9.84808120 8.96733510
14.55282300 11.40568400 4.56796935
14.00020650 11.56873100 6.13671360
19.54413330 12.77956360 8.63630700
20.68592460 12.39136640 7.34206470
18.74975550 12.46731500 4.85713035
16.75941600 11.40835420 8.68095105
16.12209330 10.82756620 7.12347240
16.31967900 12.57528400 7.40627355
18.12778230 16.50136540 7.09642770
18.21342600 15.60910280 8.63411220
17.18407530 15.01276160 7.31775780
19.69671060 15.00212900 4.63677270
21.01469250 16.01486920 7.76947950
19.72543650 8.31721880 5.33022795
20.56113720 8.01250360 7.59829065
16.17962760 5.76981240 6.20816805
17.19361140 7.25366820 4.52318835
16.15117260 8.26209800 8.74193490
16.78482000 5.89896660 8.81330580
18.51529650 8.65839880 10.16757720
19.15257360 7.09980060 10.14998610
19.20327780 5.34763440 4.46485590
18.73890060 4.36221820 5.73574185
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447706E+04 (-0.4419369E+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 = 13981.28440136
-Hartree energ DENC = -19499.91344047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73701646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00562722
eigenvalues EBANDS = -1103.25713296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.70642380 eV
energy without entropy = 1447.70079658 energy(sigma->0) = 1447.70454806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223573E+04 (-0.1146582E+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 = 13981.28440136
-Hartree energ DENC = -19499.91344047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73701646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05628049
eigenvalues EBANDS = -2326.88041137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.13379865 eV
energy without entropy = 224.07751817 energy(sigma->0) = 224.11503849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872093E+03 (-0.5841299E+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 = 13981.28440136
-Hartree energ DENC = -19499.91344047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73701646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03592193
eigenvalues EBANDS = -2914.06939715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.07554568 eV
energy without entropy = -363.11146760 energy(sigma->0) = -363.08751965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7038191E+02 (-0.7013551E+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 = 13981.28440136
-Hartree energ DENC = -19499.91344047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73701646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03808757
eigenvalues EBANDS = -2984.45347560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45745848 eV
energy without entropy = -433.49554605 energy(sigma->0) = -433.47015434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1577874E+01 (-0.1575259E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2858415 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -19499.91344047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73701646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03804403
eigenvalues EBANDS = -2986.03130636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03533279 eV
energy without entropy = -435.07337682 energy(sigma->0) = -435.04801413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597629E+02 (-0.1482243E+02)
number of electron 183.9999984 magnetization
augmentation part 6.3917328 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -19929.08191727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05984831
PAW double counting = 10124.31212629 -9978.82619677
entropy T*S EENTRO = 0.05567248
eigenvalues EBANDS = -2531.10467807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05903806 eV
energy without entropy = -389.11471055 energy(sigma->0) = -389.07759556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3479839E+01 (-0.1340229E+01)
number of electron 183.9999987 magnetization
augmentation part 6.1006781 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.2849 1.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20071.84992287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26192818
PAW double counting = 15026.32794104 -14881.56454645
entropy T*S EENTRO = 0.03512591
eigenvalues EBANDS = -2392.31583205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57919930 eV
energy without entropy = -385.61432521 energy(sigma->0) = -385.59090794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474145E+01 (-0.2110497E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1930425 magnetization
Broyden mixing:
rms(total) = 0.43765E+00 rms(broyden)= 0.43757E+00
rms(prec ) = 0.45766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.2283 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20145.14173328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26286154
PAW double counting = 17235.76621397 -17091.21422938
entropy T*S EENTRO = 0.04721380
eigenvalues EBANDS = -2321.35148746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10505385 eV
energy without entropy = -384.15226765 energy(sigma->0) = -384.12079178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5493843E+00 (-0.1631927E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1730375 magnetization
Broyden mixing:
rms(total) = 0.13288E+00 rms(broyden)= 0.13270E+00
rms(prec ) = 0.15175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.3142 1.0531 1.0531 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20226.11623614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31231169
PAW double counting = 18864.69529823 -18720.43615261
entropy T*S EENTRO = 0.03846712
eigenvalues EBANDS = -2243.57546480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55566955 eV
energy without entropy = -383.59413667 energy(sigma->0) = -383.56849192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6785474E-01 (-0.3478272E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1569742 magnetization
Broyden mixing:
rms(total) = 0.10371E+00 rms(broyden)= 0.10354E+00
rms(prec ) = 0.11970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.3001 1.1540 0.9172 0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20246.00082371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95810185
PAW double counting = 19011.28366044 -18867.01563886
entropy T*S EENTRO = 0.03841161
eigenvalues EBANDS = -2224.27763309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48781481 eV
energy without entropy = -383.52622642 energy(sigma->0) = -383.50061868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3066676E-01 (-0.7390151E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1566776 magnetization
Broyden mixing:
rms(total) = 0.75089E-01 rms(broyden)= 0.74980E-01
rms(prec ) = 0.91150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.2084 1.4465 1.0743 1.0743 0.8175 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20254.18684924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09442350
PAW double counting = 19008.24918118 -18863.94703554
entropy T*S EENTRO = 0.04665754
eigenvalues EBANDS = -2216.23963244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45714804 eV
energy without entropy = -383.50380558 energy(sigma->0) = -383.47270056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2940682E-01 (-0.5286234E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1584142 magnetization
Broyden mixing:
rms(total) = 0.58422E-01 rms(broyden)= 0.58306E-01
rms(prec ) = 0.72827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.1536 1.7629 1.0906 1.0906 0.7132 0.7132 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20269.91121321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33903235
PAW double counting = 18982.94826444 -18838.58451590
entropy T*S EENTRO = 0.05003117
eigenvalues EBANDS = -2200.79544702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42774123 eV
energy without entropy = -383.47777239 energy(sigma->0) = -383.44441828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1249517E-01 (-0.5389676E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1544237 magnetization
Broyden mixing:
rms(total) = 0.60986E-01 rms(broyden)= 0.60876E-01
rms(prec ) = 0.72660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.1916 2.1916 1.0695 1.0695 0.8265 0.8265 0.4262 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20280.73799598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55176098
PAW double counting = 18989.60263210 -18845.21738012
entropy T*S EENTRO = 0.04815245
eigenvalues EBANDS = -2190.18852244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41524605 eV
energy without entropy = -383.46339850 energy(sigma->0) = -383.43129687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2834554E-02 (-0.4238965E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1523679 magnetization
Broyden mixing:
rms(total) = 0.61056E-01 rms(broyden)= 0.60815E-01
rms(prec ) = 0.72919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
2.3533 2.3533 1.0969 1.0969 0.8134 0.7464 0.7464 0.5049 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20290.37069122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70736036
PAW double counting = 18978.94451812 -18834.53971418
entropy T*S EENTRO = 0.05242251
eigenvalues EBANDS = -2180.73241405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41241150 eV
energy without entropy = -383.46483401 energy(sigma->0) = -383.42988567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7008223E-02 (-0.4185638E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1511646 magnetization
Broyden mixing:
rms(total) = 0.28124E-01 rms(broyden)= 0.27867E-01
rms(prec ) = 0.36917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.9727 2.5741 1.1482 1.1482 0.9830 0.8832 0.8832 0.5510 0.5510 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20300.28582431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85237982
PAW double counting = 18968.52286500 -18824.09813317
entropy T*S EENTRO = 0.04813518
eigenvalues EBANDS = -2170.97093275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40540328 eV
energy without entropy = -383.45353846 energy(sigma->0) = -383.42144834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3866508E-02 (-0.1245443E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1491137 magnetization
Broyden mixing:
rms(total) = 0.29384E-01 rms(broyden)= 0.29325E-01
rms(prec ) = 0.35447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
3.2488 2.4982 1.1619 1.1619 0.8609 0.8609 1.0356 0.7870 0.5104 0.5104
0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20315.39197340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05067101
PAW double counting = 18948.64155564 -18804.19397882
entropy T*S EENTRO = 0.04807498
eigenvalues EBANDS = -2156.08972614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40926979 eV
energy without entropy = -383.45734476 energy(sigma->0) = -383.42529478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5559774E-02 (-0.6549253E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1488095 magnetization
Broyden mixing:
rms(total) = 0.15941E-01 rms(broyden)= 0.15835E-01
rms(prec ) = 0.20377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.6745 2.5026 1.3286 1.3286 1.0473 1.0473 0.8531 0.8531 0.7340 0.4898
0.4898 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20321.08197985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10508470
PAW double counting = 18941.35600512 -18796.90656955
entropy T*S EENTRO = 0.04854264
eigenvalues EBANDS = -2150.46201958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41482956 eV
energy without entropy = -383.46337220 energy(sigma->0) = -383.43101044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1211931E-01 (-0.3763036E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1480383 magnetization
Broyden mixing:
rms(total) = 0.19595E-01 rms(broyden)= 0.19557E-01
rms(prec ) = 0.22320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
4.6753 2.4629 2.2557 1.1371 1.1371 0.9872 0.9872 0.7985 0.7985 0.7742
0.4934 0.4934 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20329.51245091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15574827
PAW double counting = 18926.38081438 -18781.92580780
entropy T*S EENTRO = 0.04890553
eigenvalues EBANDS = -2142.10026529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42694886 eV
energy without entropy = -383.47585440 energy(sigma->0) = -383.44325071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8959272E-02 (-0.3090428E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1475745 magnetization
Broyden mixing:
rms(total) = 0.69954E-02 rms(broyden)= 0.68950E-02
rms(prec ) = 0.83930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
5.1299 2.5320 2.5320 1.0226 1.0226 1.0746 1.0746 0.9780 0.8058 0.8058
0.5623 0.5093 0.5093 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20335.23336552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18557596
PAW double counting = 18921.94190516 -18777.48559923
entropy T*S EENTRO = 0.04803332
eigenvalues EBANDS = -2136.41856479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43590814 eV
energy without entropy = -383.48394146 energy(sigma->0) = -383.45191924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5902620E-02 (-0.7718903E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1484459 magnetization
Broyden mixing:
rms(total) = 0.12607E-01 rms(broyden)= 0.12583E-01
rms(prec ) = 0.14136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
5.8249 2.6963 2.4504 1.2230 1.1478 1.1478 1.0458 1.0458 0.8260 0.8260
0.6413 0.6413 0.4947 0.4947 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20336.77893556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18287540
PAW double counting = 18923.11720158 -18778.66097800
entropy T*S EENTRO = 0.04864321
eigenvalues EBANDS = -2134.87672435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44181076 eV
energy without entropy = -383.49045397 energy(sigma->0) = -383.45802516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4832180E-02 (-0.3429375E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1480356 magnetization
Broyden mixing:
rms(total) = 0.48791E-02 rms(broyden)= 0.48419E-02
rms(prec ) = 0.56781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
6.2213 2.7861 2.4475 1.2685 1.2586 1.2586 0.9266 0.9266 0.9322 0.9322
0.7204 0.7204 0.5747 0.4965 0.4965 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20338.02092620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18119654
PAW double counting = 18925.91049702 -18781.45341346
entropy T*S EENTRO = 0.04841833
eigenvalues EBANDS = -2133.63852212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44664294 eV
energy without entropy = -383.49506126 energy(sigma->0) = -383.46278238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3700941E-02 (-0.1737468E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1479824 magnetization
Broyden mixing:
rms(total) = 0.28729E-02 rms(broyden)= 0.28667E-02
rms(prec ) = 0.35286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
6.6076 3.1895 2.4284 1.9109 1.2497 1.2497 1.0149 1.0149 0.8296 0.8296
0.8861 0.8861 0.6378 0.6378 0.4940 0.4940 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20338.55981376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17668852
PAW double counting = 18928.38287674 -18783.92511794
entropy T*S EENTRO = 0.04829701
eigenvalues EBANDS = -2133.09938140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45034388 eV
energy without entropy = -383.49864089 energy(sigma->0) = -383.46644288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4685416E-02 (-0.3037149E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1479513 magnetization
Broyden mixing:
rms(total) = 0.20362E-02 rms(broyden)= 0.20311E-02
rms(prec ) = 0.23708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
7.2217 3.4415 2.3621 2.3621 1.3374 1.1050 1.1050 1.0095 1.0095 0.9011
0.9011 0.7412 0.7412 0.6754 0.6754 0.4945 0.4945 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.07155502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16801357
PAW double counting = 18932.61899333 -18788.16074871
entropy T*S EENTRO = 0.04822322
eigenvalues EBANDS = -2132.58406264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45502929 eV
energy without entropy = -383.50325251 energy(sigma->0) = -383.47110370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1777197E-02 (-0.6712481E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1478575 magnetization
Broyden mixing:
rms(total) = 0.19449E-02 rms(broyden)= 0.19423E-02
rms(prec ) = 0.21983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
7.7705 4.2562 2.5420 2.5420 1.3048 1.3048 0.9951 0.9951 1.0524 1.0524
0.8476 0.8476 0.9309 0.7182 0.6902 0.6902 0.4945 0.4945 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.31654290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16536011
PAW double counting = 18933.01105601 -18788.55240031
entropy T*S EENTRO = 0.04820827
eigenvalues EBANDS = -2132.33859464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45680649 eV
energy without entropy = -383.50501476 energy(sigma->0) = -383.47287591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1396080E-02 (-0.7721172E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1477230 magnetization
Broyden mixing:
rms(total) = 0.14282E-02 rms(broyden)= 0.14219E-02
rms(prec ) = 0.15814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
7.8868 4.5299 2.4988 2.4988 1.4648 1.4648 1.1252 1.1252 0.9661 0.9661
1.1245 0.8165 0.8165 0.8246 0.8246 0.2904 0.4945 0.4945 0.6633 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.42676752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16236280
PAW double counting = 18933.37290045 -18788.91446494
entropy T*S EENTRO = 0.04825633
eigenvalues EBANDS = -2132.22659666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45820257 eV
energy without entropy = -383.50645890 energy(sigma->0) = -383.47428801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3945182E-03 (-0.1048623E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1477087 magnetization
Broyden mixing:
rms(total) = 0.85112E-03 rms(broyden)= 0.84993E-03
rms(prec ) = 0.96056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
8.0466 4.6441 2.5355 2.5355 1.6543 1.6543 1.1000 1.1000 0.9723 0.9723
1.0471 0.9607 0.9607 0.8204 0.8204 0.2904 0.4945 0.4945 0.7599 0.6537
0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.48509544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16281261
PAW double counting = 18932.89886933 -18788.44076146
entropy T*S EENTRO = 0.04823415
eigenvalues EBANDS = -2132.16876324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45859709 eV
energy without entropy = -383.50683124 energy(sigma->0) = -383.47467514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2344275E-03 (-0.7374968E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1477312 magnetization
Broyden mixing:
rms(total) = 0.40289E-03 rms(broyden)= 0.40179E-03
rms(prec ) = 0.47958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
8.1780 4.9480 2.5634 2.5634 2.0022 2.0022 1.1554 1.1554 0.9899 0.9899
1.1132 1.1132 1.0155 0.8183 0.8183 0.8354 0.8354 0.2904 0.4945 0.4945
0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.51305761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16239382
PAW double counting = 18932.19736608 -18787.73928975
entropy T*S EENTRO = 0.04824658
eigenvalues EBANDS = -2132.14059759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45883152 eV
energy without entropy = -383.50707809 energy(sigma->0) = -383.47491371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2288453E-03 (-0.6662788E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1477520 magnetization
Broyden mixing:
rms(total) = 0.19352E-03 rms(broyden)= 0.19223E-03
rms(prec ) = 0.24188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
8.4895 5.5222 3.0334 2.4438 2.4438 1.8870 1.1383 1.1383 1.2173 1.2173
0.9782 0.9782 1.0380 1.0380 0.8185 0.8185 0.2904 0.7759 0.7759 0.4945
0.4945 0.6574 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.53952022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16229287
PAW double counting = 18931.93341414 -18787.47531205
entropy T*S EENTRO = 0.04825870
eigenvalues EBANDS = -2132.11430077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45906036 eV
energy without entropy = -383.50731906 energy(sigma->0) = -383.47514660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9892671E-04 (-0.4606711E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1477663 magnetization
Broyden mixing:
rms(total) = 0.23731E-03 rms(broyden)= 0.23680E-03
rms(prec ) = 0.26756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
8.5040 5.5660 3.0915 2.4351 2.1593 2.1593 1.2264 1.2264 1.1843 1.1843
0.9833 0.9833 1.0567 1.0567 0.8159 0.8159 0.2904 0.8272 0.8272 0.8002
0.4945 0.4945 0.6573 0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.55551973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16235310
PAW double counting = 18931.83701525 -18787.37891150
entropy T*S EENTRO = 0.04825392
eigenvalues EBANDS = -2132.09845729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45915929 eV
energy without entropy = -383.50741321 energy(sigma->0) = -383.47524393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2805721E-04 (-0.1660144E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1477672 magnetization
Broyden mixing:
rms(total) = 0.18061E-03 rms(broyden)= 0.18055E-03
rms(prec ) = 0.20314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
8.6573 5.9704 3.5496 2.4779 2.4779 1.6579 1.4849 1.4849 1.2832 1.2832
0.9664 0.9664 1.0418 1.0418 0.9788 0.9788 0.8180 0.8180 0.2904 0.4945
0.4945 0.7816 0.7816 0.6577 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.55881987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16235421
PAW double counting = 18931.92399242 -18787.46588695
entropy T*S EENTRO = 0.04825036
eigenvalues EBANDS = -2132.09518447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45918735 eV
energy without entropy = -383.50743770 energy(sigma->0) = -383.47527080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3133001E-04 (-0.1477189E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1477567 magnetization
Broyden mixing:
rms(total) = 0.17911E-03 rms(broyden)= 0.17907E-03
rms(prec ) = 0.19781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
8.7263 6.1254 3.7437 2.4413 2.3337 1.9405 1.9405 1.2267 1.2267 1.2189
0.9778 0.9778 1.0760 1.0760 1.0626 1.0626 0.8174 0.8174 0.2904 0.4945
0.4945 0.8510 0.8510 0.8076 0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.56575867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16240577
PAW double counting = 18931.97289698 -18787.51480948
entropy T*S EENTRO = 0.04825344
eigenvalues EBANDS = -2132.08831368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45921868 eV
energy without entropy = -383.50747212 energy(sigma->0) = -383.47530316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8512063E-05 (-0.4984258E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1477567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.28440136
-Hartree energ DENC = -20339.56675871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16234222
PAW double counting = 18931.92607293 -18787.46795912
entropy T*S EENTRO = 0.04825294
eigenvalues EBANDS = -2132.08728440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45922719 eV
energy without entropy = -383.50748012 energy(sigma->0) = -383.47531150
--------------------------------------------------------------------------------------------------------
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 -57.5314 2 -57.3742 3 -57.9404 4 -57.6483 5 -57.5640
6 -58.0359 7 -93.0083 8 -93.4843 9 -93.0898 10 -92.8007
11 -92.7698 12 -93.1595 13 -93.5837 14 -93.0831 15 -92.9122
16 -92.7888 17 -79.3409 18 -79.7348 19 -80.3872 20 -80.2048
21 -79.5504 22 -79.6994 23 -80.5025 24 -80.3127 25 -72.0111
26 -72.2096 27 -72.2603 28 -71.9075 29 -72.2032 30 -72.3863
31 -41.6524 32 -41.5545 33 -43.3704 34 -41.1744 35 -41.1198
36 -41.2393 37 -41.7596 38 -41.7801 39 -41.7114 40 -44.7536
41 -44.6628 42 -39.7789 43 -39.7247 44 -39.6927 45 -39.7232
46 -39.7268 47 -39.7451 48 -42.8628 49 -42.9431 50 -42.9612
51 -42.9521 52 -41.7507 53 -41.6890 54 -43.6577 55 -41.3827
56 -41.2988 57 -41.4218 58 -41.8285 59 -41.8560 60 -41.7972
61 -44.8693 62 -44.6799 63 -40.0693 64 -39.7719 65 -39.9580
66 -40.0940 67 -39.6648 68 -39.9177 69 -42.9588 70 -42.8720
71 -42.9835 72 -43.1612
E-fermi : -5.1969 XC(G=0): -1.0381 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0812 2.00000
2 -24.9682 2.00000
3 -24.5114 2.00000
4 -24.4174 2.00000
5 -24.1528 2.00000
6 -24.0654 2.00000
7 -23.5918 2.00000
8 -23.5185 2.00000
9 -20.5345 2.00000
10 -20.5316 2.00000
11 -20.3267 2.00000
12 -20.3157 2.00000
13 -19.5932 2.00000
14 -19.4888 2.00000
15 -17.2929 2.00000
16 -17.1937 2.00000
17 -16.8021 2.00000
18 -16.6614 2.00000
19 -16.3909 2.00000
20 -16.2294 2.00000
21 -13.6888 2.00000
22 -13.5723 2.00000
23 -13.3396 2.00000
24 -13.2370 2.00000
25 -12.8219 2.00000
26 -12.7945 2.00000
27 -12.5715 2.00000
28 -12.4672 2.00000
29 -12.3185 2.00000
30 -12.1387 2.00000
31 -11.7464 2.00000
32 -11.6217 2.00000
33 -11.4593 2.00000
34 -11.3506 2.00000
35 -11.3457 2.00000
36 -11.2867 2.00000
37 -10.5514 2.00000
38 -10.5205 2.00000
39 -10.2383 2.00000
40 -10.1434 2.00000
41 -10.0130 2.00000
42 -9.8951 2.00000
43 -9.8547 2.00000
44 -9.7627 2.00000
45 -9.6573 2.00000
46 -9.6307 2.00000
47 -9.5221 2.00000
48 -9.5083 2.00000
49 -9.4625 2.00000
50 -9.3468 2.00000
51 -9.2686 2.00000
52 -9.1561 2.00000
53 -9.1283 2.00000
54 -9.0740 2.00000
55 -9.0580 2.00000
56 -8.9241 2.00000
57 -8.7989 2.00000
58 -8.6983 2.00000
59 -8.6304 2.00000
60 -8.5782 2.00000
61 -8.5120 2.00000
62 -8.4483 2.00000
63 -8.2437 2.00000
64 -8.1977 2.00000
65 -8.0976 2.00000
66 -8.0490 2.00000
67 -7.9070 2.00000
68 -7.8990 2.00000
69 -7.8620 2.00000
70 -7.7590 2.00000
71 -7.5836 2.00000
72 -7.4613 2.00000
73 -7.4605 2.00000
74 -7.3243 2.00000
75 -7.2923 2.00000
76 -7.1438 2.00000
77 -7.0551 2.00000
78 -6.9924 2.00000
79 -6.8654 2.00000
80 -6.8478 2.00000
81 -6.7980 2.00000
82 -6.7154 2.00000
83 -6.6925 2.00000
84 -6.5504 2.00000
85 -6.0983 2.00000
86 -6.0281 2.00000
87 -5.9441 2.00000
88 -5.8846 2.00001
89 -5.3985 2.05188
90 -5.3773 2.02351
91 -5.3633 1.99540
92 -5.3397 1.92920
93 -0.8432 -0.00000
94 -0.7395 -0.00000
95 -0.3892 -0.00000
96 -0.3482 -0.00000
97 -0.2107 -0.00000
98 -0.1189 -0.00000
99 -0.0528 -0.00000
100 -0.0147 -0.00000
101 0.1574 0.00000
102 0.2365 0.00000
103 0.2828 0.00000
104 0.3368 0.00000
105 0.3786 0.00000
106 0.3908 0.00000
107 0.5070 0.00000
108 0.5171 0.00000
109 0.5441 0.00000
110 0.6111 0.00000
111 0.6313 0.00000
112 0.6465 0.00000
113 0.6663 0.00000
114 0.7052 0.00000
115 0.7465 0.00000
116 0.7585 0.00000
117 0.7968 0.00000
118 0.8146 0.00000
119 0.8264 0.00000
120 0.8434 0.00000
121 0.8982 0.00000
122 0.9135 0.00000
123 0.9256 0.00000
124 1.0364 0.00000
125 1.0457 0.00000
126 1.0752 0.00000
127 1.0884 0.00000
128 1.1146 0.00000
129 1.1448 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.001
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.001 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.001 0.005 -18.643 0.003
0.004 0.005 0.005 -0.001 8.429 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.237 -3.064 0.103 0.206 -0.041 0.015 0.032 -0.007
-3.064 1.325 -0.078 -0.163 0.038 -0.008 -0.018 0.004
0.103 -0.078 1.588 -0.000 -0.005 0.137 -0.003 0.006
0.206 -0.163 -0.000 1.585 0.001 -0.003 0.131 -0.002
-0.041 0.038 -0.005 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 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 0.006 -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 5025.87379 3706.47190 5248.92613 613.31634 -450.82202 1356.54400
Hartree 7021.98419 5838.88670 7478.70040 511.50588 -376.50781 1317.29832
E(xc) -723.83373 -724.05728 -723.90433 0.26200 -0.25198 -0.09183
Local -14039.97409-11534.75920-14694.12475 -1116.48131 805.16709 -2676.71969
n-local -65.39560 -63.20258 -63.93791 0.23002 -0.95105 -2.02171
augment 10.97649 10.25592 10.00913 -0.37384 1.50907 0.03107
Kinetic 2746.10132 2742.43432 2721.13473 -7.57686 20.56213 4.86525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5048843 -11.2074669 -10.4338614 0.8822306 -1.2945667 -0.0945935
in kB -2.0480961 -1.9951499 -1.8574329 0.1570544 -0.2304584 -0.0168395
external PRESSURE = -1.9668930 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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-.374E+02 -.619E+02 0.758E+02 0.407E+02 0.690E+02 -.790E+02 -.322E+01 -.690E+01 0.309E+01 0.422E-06 0.230E-04 -.830E-04
0.157E+02 -.461E+01 -.809E+02 -.157E+02 0.370E+01 0.863E+02 0.103E+00 0.887E+00 -.533E+01 -.711E-04 0.345E-04 0.427E-04
0.442E+02 0.260E+02 0.572E+01 -.474E+02 -.297E+02 -.798E+01 0.317E+01 0.371E+01 0.230E+01 -.123E-03 -.271E-05 -.556E-04
0.421E+02 -.635E+02 -.899E+01 -.442E+02 0.681E+02 0.812E+01 0.218E+01 -.471E+01 0.898E+00 -.826E-04 0.135E-04 -.859E-05
0.113E+02 -.816E+02 0.140E+02 -.115E+02 0.866E+02 -.162E+02 0.161E+00 -.493E+01 0.215E+01 -.224E-04 -.467E-04 0.291E-04
0.432E+01 -.352E+02 -.733E+02 -.407E+01 0.358E+02 0.786E+02 -.238E+00 -.579E+00 -.531E+01 -.238E-04 -.200E-04 0.628E-04
0.624E+02 -.143E+02 -.709E+00 -.671E+02 0.120E+02 -.364E+00 0.474E+01 0.231E+01 0.107E+01 -.340E-04 -.290E-04 0.214E-04
-.362E+02 -.882E+02 0.875E+02 0.384E+02 0.946E+02 -.927E+02 -.216E+01 -.630E+01 0.514E+01 0.263E-05 -.990E-05 -.844E-04
-.372E+02 -.885E+02 -.717E+02 0.376E+02 0.941E+02 0.771E+02 -.372E+00 -.580E+01 -.566E+01 -.205E-04 -.238E-04 0.321E-04
-.459E+02 0.149E+02 0.514E+02 0.467E+02 -.151E+02 -.549E+02 -.743E+00 0.155E+00 0.310E+01 0.162E-04 0.138E-04 -.450E-04
-.706E+02 0.255E+02 -.193E+02 0.730E+02 -.263E+02 0.210E+02 -.240E+01 0.817E+00 -.174E+01 0.522E-04 0.143E-05 -.877E-04
0.379E+02 0.426E+02 -.960E+00 -.407E+02 -.439E+02 0.202E+01 0.265E+01 0.132E+01 -.107E+01 -.588E-04 0.121E-04 -.236E-04
0.730E+01 0.148E+00 0.517E+02 -.790E+01 0.199E+01 -.546E+02 0.536E+00 -.192E+01 0.257E+01 -.418E-04 0.339E-04 -.271E-04
0.385E+02 -.268E+01 -.271E+02 -.408E+02 0.454E+01 0.274E+02 0.229E+01 -.197E+01 -.247E+00 -.163E-03 0.502E-04 -.821E-04
0.186E+02 0.569E+02 -.249E+02 -.197E+02 -.600E+02 0.254E+02 0.109E+01 0.292E+01 -.435E+00 -.946E-04 -.690E-04 -.102E-03
-.257E+02 -.581E+02 -.561E+02 0.268E+02 0.650E+02 0.579E+02 -.114E+01 -.692E+01 -.182E+01 0.593E-04 0.447E-03 0.846E-04
-.741E+02 0.567E+02 -.462E+02 0.794E+02 -.606E+02 0.478E+02 -.548E+01 0.407E+01 -.163E+01 0.343E-03 -.235E-03 0.504E-04
-.693E+02 0.114E+02 0.639E+02 0.740E+02 -.100E+02 -.682E+02 -.500E+01 -.148E+01 0.458E+01 0.239E-04 0.515E-04 -.977E-05
-.345E+02 0.836E+02 -.324E+02 0.365E+02 -.893E+02 0.369E+02 -.199E+01 0.554E+01 -.430E+01 -.263E-05 0.157E-04 0.233E-04
-----------------------------------------------------------------------------------------------
0.401E+02 -.595E+02 -.355E+02 -.213E-13 0.171E-12 0.284E-13 -.401E+02 0.595E+02 0.355E+02 0.133E-03 0.241E-03 -.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15964 10.57982 4.64126 0.066382 -0.013568 0.001883
7.70718 7.96677 3.92848 0.084757 -0.042545 -0.003511
3.80092 9.14952 3.17146 0.034123 -0.001435 0.019492
19.66116 12.74915 7.53753 -0.023328 0.217473 0.062947
16.76890 11.58416 7.59638 -0.124238 0.101744 -0.093623
18.14934 15.49419 7.54003 -0.027947 -0.008759 0.004411
7.78187 9.83024 4.02580 -0.418631 -0.119954 -0.213876
4.75099 10.74054 3.43500 0.039085 0.064609 0.024488
10.52595 10.81924 5.16971 -0.291748 0.136025 -0.002192
13.18841 9.52067 5.16466 0.036696 -0.118753 -0.154825
10.95767 8.48154 7.02647 0.060161 -0.128019 0.293498
18.47037 11.47694 6.83755 0.123556 -0.374138 0.227553
19.57580 14.48721 6.86282 -0.038560 -0.121251 0.047258
19.39071 8.41459 6.76192 -0.094087 0.248981 0.617112
17.42321 6.38997 5.68612 0.363480 0.125198 0.912982
17.28075 7.28041 8.62399 0.083578 0.485714 0.296462
8.14782 10.46009 2.54343 -0.059759 0.117986 -0.134203
8.97325 10.23949 5.07435 0.499853 0.162893 0.264703
5.47220 11.25566 2.01200 0.083589 -0.071249 0.136590
3.69565 11.96249 3.86240 0.058855 -0.019333 -0.045757
18.36054 11.64271 5.20025 -0.108259 -0.197024 -0.056777
19.08025 9.97668 7.19376 -0.053420 0.117070 -0.146749
19.44682 14.26347 5.20821 -0.061767 -0.130411 0.074989
20.99950 15.32312 7.08198 0.060401 0.250019 0.235744
11.56397 9.56897 5.79675 0.098173 0.005019 -0.081181
10.07264 9.22247 8.31434 -0.173160 -0.033236 -0.184265
13.85324 11.10756 5.23941 -0.035576 0.126352 0.217941
18.03311 7.37927 7.05244 -0.233290 -0.469211 -0.826301
18.34581 7.68818 9.92201 0.116266 -0.360785 0.021704
18.45343 5.12295 5.13155 0.318974 0.261209 -0.506167
5.81097 10.01575 5.52333 0.001293 -0.005555 0.014824
6.39757 11.59853 4.99797 -0.017780 -0.004880 -0.014831
7.39290 10.89238 2.08615 0.093963 -0.090704 0.082954
7.54725 7.49779 4.91074 -0.004840 0.018945 0.011385
8.65915 7.58169 3.52721 -0.041968 0.005189 0.014219
6.90634 7.63315 3.25221 -0.019190 -0.003151 -0.015474
3.01279 9.28140 2.41698 -0.051796 -0.003670 -0.040454
3.32764 8.79715 4.10081 -0.005938 -0.002173 0.012299
4.47019 8.35085 2.81858 0.004682 -0.009353 -0.001778
4.91489 11.72643 1.37712 -0.090803 0.077320 -0.108872
2.84282 11.70741 4.24296 -0.049979 -0.011543 0.018721
11.01885 11.23224 3.82807 0.008564 -0.011134 -0.024204
10.48129 11.99957 6.08957 -0.011894 -0.079581 -0.042186
13.90927 8.46640 5.94434 -0.006804 0.000357 0.021131
13.24552 9.16106 3.70990 -0.029648 0.019240 0.083424
10.02283 7.49535 6.42167 -0.044873 -0.034981 -0.029445
12.14714 7.79218 7.61980 -0.093104 0.067961 -0.057777
9.12086 9.54416 8.13160 0.111058 -0.047425 0.034893
10.53441 9.84808 8.96734 0.070570 0.056389 0.061338
14.55282 11.40568 4.56797 0.088643 0.003933 -0.116463
14.00021 11.56873 6.13671 -0.012210 -0.039424 -0.066961
19.54413 12.77956 8.63631 0.020801 0.001600 -0.051931
20.68592 12.39137 7.34206 0.033349 -0.047786 -0.010090
18.74976 12.46731 4.85713 0.092783 0.231193 -0.099363
16.75942 11.40835 8.68095 0.050127 -0.015746 0.025825
16.12209 10.82757 7.12347 0.001740 0.019171 0.036858
16.31968 12.57528 7.40627 0.027006 -0.086168 0.027073
18.12778 16.50137 7.09643 -0.007203 0.010790 -0.005105
18.21343 15.60910 8.63411 0.012580 -0.007558 -0.017948
17.18408 15.01276 7.31776 0.028959 0.009246 0.000170
19.69671 15.00213 4.63677 0.045208 0.136429 -0.107271
21.01469 16.01487 7.76948 0.000945 -0.211498 -0.211497
19.72544 8.31722 5.33023 0.083149 -0.036555 -0.364222
20.56114 8.01250 7.59829 0.013535 -0.010916 -0.073821
16.17963 5.76981 6.20817 -0.115995 -0.032070 -0.011263
17.19361 7.25367 4.52319 -0.063600 0.221683 -0.309869
16.15117 8.26210 8.74193 0.058292 -0.105606 -0.037276
16.78482 5.89897 8.81331 -0.042924 -0.201731 0.007955
18.51530 8.65840 10.16758 0.018734 0.029573 0.000379
19.15257 7.09980 10.14999 -0.229953 0.225482 -0.070064
19.20328 5.34763 4.46486 -0.323037 -0.097493 0.268531
18.73890 4.36222 5.73574 0.013401 -0.148423 0.155857
-----------------------------------------------------------------------------------
total drift: -0.044945 -0.024163 0.026773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4592271872 eV
energy without entropy= -383.5074801227 energy(sigma->0) = -383.47531150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.490 0.013 2.175
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.966 0.340 1.973
8 0.672 0.957 0.316 1.946
9 0.677 0.959 0.264 1.899
10 0.678 0.984 0.240 1.902
11 0.679 0.981 0.236 1.896
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.675 0.969 0.275 1.919
15 0.680 0.978 0.229 1.887
16 0.679 0.982 0.239 1.901
17 1.243 2.950 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.954 0.010 4.206
20 1.245 2.943 0.010 4.199
21 1.243 2.955 0.011 4.209
22 1.235 2.971 0.004 4.210
23 1.242 2.955 0.010 4.207
24 1.245 2.941 0.010 4.196
25 0.974 2.200 0.006 3.180
26 0.964 2.230 0.014 3.209
27 0.964 2.238 0.014 3.216
28 0.974 2.189 0.006 3.169
29 0.959 2.237 0.014 3.210
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 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 0.162 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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
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 0.161
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
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 0.155 0.006 0.000 0.161
62 0.153 0.006 0.000 0.159
63 0.154 0.001 0.000 0.155
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.154 0.001 0.000 0.154
67 0.151 0.001 0.000 0.152
68 0.153 0.001 0.000 0.154
69 0.161 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.158 0.004 0.000 0.162
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 702.851
User time (sec): 633.441
System time (sec): 69.410
Elapsed time (sec): 704.729
Maximum memory used (kb): 1302900.
Average memory used (kb): N/A
Minor page faults: 357508
Major page faults: 0
Voluntary context switches: 12732