iterations/neb0_image03_iter65_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 11:37:01
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 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.64 25 1.75
10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.321 0.377- 65 1.49 66 1.49 28 1.74 30 1.74
16 0.573 0.365 0.573- 67 1.50 68 1.50 29 1.68 28 1.79
17 0.274 0.521 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.64 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.64
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.74 14 1.74 16 1.79
29 0.608 0.385 0.657- 69 1.03 70 1.03 16 1.68
30 0.612 0.257 0.338- 71 1.01 72 1.01 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.399- 10 1.50
45 0.443 0.455 0.250- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.307- 27 1.02
51 0.465 0.579 0.409- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.578- 5 1.10
56 0.537 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.364 0.298- 15 1.49
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.434 0.674- 29 1.03
70 0.635 0.356 0.672- 29 1.03
71 0.637 0.268 0.293- 30 1.01
72 0.622 0.219 0.378- 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)
0.208307290 0.528120320 0.313658080
0.259514550 0.397198030 0.266499860
0.129539860 0.457253360 0.215269440
0.653777730 0.638754220 0.498333710
0.557729050 0.579849890 0.504925930
0.602614320 0.775127430 0.497430820
0.261762550 0.490278300 0.271889420
0.161451740 0.536608630 0.233150770
0.353191350 0.540806970 0.348908690
0.441448230 0.474946890 0.346227120
0.367601080 0.422966910 0.472997140
0.614097800 0.574430640 0.452712360
0.650688920 0.725151440 0.453131960
0.643592950 0.421663380 0.448083430
0.578026540 0.320665710 0.377062000
0.573349360 0.365452770 0.572749950
0.273898840 0.520868740 0.172435490
0.302047140 0.511895150 0.342157720
0.185695100 0.562918010 0.138823580
0.126328830 0.597513750 0.261989700
0.608584040 0.583119810 0.343264320
0.634208910 0.499937930 0.475153050
0.647348290 0.713299710 0.342709620
0.697866770 0.767441750 0.469419390
0.387743620 0.477501220 0.390291800
0.338183900 0.460517910 0.558355850
0.461686760 0.555833160 0.348806810
0.597835520 0.369260320 0.464362900
0.608148540 0.384659160 0.656834810
0.612380300 0.256910510 0.337640830
0.196586140 0.500063820 0.372550730
0.216197690 0.579065130 0.337225960
0.248965870 0.543689610 0.143285420
0.254027990 0.373949190 0.332008670
0.291085770 0.377800490 0.239619590
0.232683400 0.380800500 0.221345060
0.103146410 0.464026010 0.165023850
0.113685630 0.440039830 0.277412530
0.151482650 0.416820670 0.191877390
0.166934160 0.586082880 0.096125870
0.097788180 0.584522460 0.286719620
0.370062780 0.561587730 0.259769790
0.351850460 0.599071270 0.410914330
0.466475060 0.423955570 0.399370520
0.443190590 0.455265160 0.250304670
0.336292430 0.373880460 0.432522780
0.407121080 0.388832880 0.511896600
0.306619160 0.476788870 0.546530920
0.353804740 0.491784910 0.601738750
0.487200030 0.568746890 0.307457830
0.465229200 0.578997540 0.408873930
0.649375590 0.639983560 0.571348940
0.688074140 0.620808880 0.485909670
0.622238800 0.623936730 0.319259140
0.558208680 0.572227080 0.577633120
0.537069490 0.540269970 0.475120400
0.541931210 0.628213840 0.490940920
0.601589230 0.825627570 0.468310230
0.604860180 0.780748920 0.570346390
0.570496610 0.750920630 0.482942220
0.654107470 0.751005520 0.304255790
0.697910400 0.802107920 0.514540290
0.654621520 0.416255040 0.350714300
0.682578220 0.400930470 0.502467560
0.536303350 0.289100970 0.410467260
0.569877590 0.363703110 0.297535940
0.535054640 0.413549600 0.579475600
0.556417310 0.295201900 0.583818730
0.614202090 0.433573470 0.673664220
0.635414300 0.355637770 0.672076220
0.636749720 0.268268930 0.293422720
0.621518170 0.218506870 0.377707060
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)
0.20830729 0.52812032 0.31365808
0.25951455 0.39719803 0.26649986
0.12953986 0.45725336 0.21526944
0.65377773 0.63875422 0.49833371
0.55772905 0.57984989 0.50492593
0.60261432 0.77512743 0.49743082
0.26176255 0.49027830 0.27188942
0.16145174 0.53660863 0.23315077
0.35319135 0.54080697 0.34890869
0.44144823 0.47494689 0.34622712
0.36760108 0.42296691 0.47299714
0.61409780 0.57443064 0.45271236
0.65068892 0.72515144 0.45313196
0.64359295 0.42166338 0.44808343
0.57802654 0.32066571 0.37706200
0.57334936 0.36545277 0.57274995
0.27389884 0.52086874 0.17243549
0.30204714 0.51189515 0.34215772
0.18569510 0.56291801 0.13882358
0.12632883 0.59751375 0.26198970
0.60858404 0.58311981 0.34326432
0.63420891 0.49993793 0.47515305
0.64734829 0.71329971 0.34270962
0.69786677 0.76744175 0.46941939
0.38774362 0.47750122 0.39029180
0.33818390 0.46051791 0.55835585
0.46168676 0.55583316 0.34880681
0.59783552 0.36926032 0.46436290
0.60814854 0.38465916 0.65683481
0.61238030 0.25691051 0.33764083
0.19658614 0.50006382 0.37255073
0.21619769 0.57906513 0.33722596
0.24896587 0.54368961 0.14328542
0.25402799 0.37394919 0.33200867
0.29108577 0.37780049 0.23961959
0.23268340 0.38080050 0.22134506
0.10314641 0.46402601 0.16502385
0.11368563 0.44003983 0.27741253
0.15148265 0.41682067 0.19187739
0.16693416 0.58608288 0.09612587
0.09778818 0.58452246 0.28671962
0.37006278 0.56158773 0.25976979
0.35185046 0.59907127 0.41091433
0.46647506 0.42395557 0.39937052
0.44319059 0.45526516 0.25030467
0.33629243 0.37388046 0.43252278
0.40712108 0.38883288 0.51189660
0.30661916 0.47678887 0.54653092
0.35380474 0.49178491 0.60173875
0.48720003 0.56874689 0.30745783
0.46522920 0.57899754 0.40887393
0.64937559 0.63998356 0.57134894
0.68807414 0.62080888 0.48590967
0.62223880 0.62393673 0.31925914
0.55820868 0.57222708 0.57763312
0.53706949 0.54026997 0.47512040
0.54193121 0.62821384 0.49094092
0.60158923 0.82562757 0.46831023
0.60486018 0.78074892 0.57034639
0.57049661 0.75092063 0.48294222
0.65410747 0.75100552 0.30425579
0.69791040 0.80210792 0.51454029
0.65462152 0.41625504 0.35071430
0.68257822 0.40093047 0.50246756
0.53630335 0.28910097 0.41046726
0.56987759 0.36370311 0.29753594
0.53505464 0.41354960 0.57947560
0.55641731 0.29520190 0.58381873
0.61420209 0.43357347 0.67366422
0.63541430 0.35563777 0.67207622
0.63674972 0.26826893 0.29342272
0.62151817 0.21850687 0.37770706
position of ions in cartesian coordinates (Angst):
6.24921870 10.56240640 4.70487120
7.78543650 7.94396060 3.99749790
3.88619580 9.14506720 3.22904160
19.61333190 12.77508440 7.47500565
16.73187150 11.59699780 7.57388895
18.07842960 15.50254860 7.46146230
7.85287650 9.80556600 4.07834130
4.84355220 10.73217260 3.49726155
10.59574050 10.81613940 5.23363035
13.24344690 9.49893780 5.19340680
11.02803240 8.45933820 7.09495710
18.42293400 11.48861280 6.79068540
19.52066760 14.50302880 6.79697940
19.30778850 8.43326760 6.72125145
17.34079620 6.41331420 5.65593000
17.20048080 7.30905540 8.59124925
8.21696520 10.41737480 2.58653235
9.06141420 10.23790300 5.13236580
5.57085300 11.25836020 2.08235370
3.78986490 11.95027500 3.92984550
18.25752120 11.66239620 5.14896480
19.02626730 9.99875860 7.12729575
19.42044870 14.26599420 5.14064430
20.93600310 15.34883500 7.04129085
11.63230860 9.55002440 5.85437700
10.14551700 9.21035820 8.37533775
13.85060280 11.11666320 5.23210215
17.93506560 7.38520640 6.96544350
18.24445620 7.69318320 9.85252215
18.37140900 5.13821020 5.06461245
5.89758420 10.00127640 5.58826095
6.48593070 11.58130260 5.05838940
7.46897610 10.87379220 2.14928130
7.62083970 7.47898380 4.98013005
8.73257310 7.55600980 3.59429385
6.98050200 7.61601000 3.32017590
3.09439230 9.28052020 2.47535775
3.41056890 8.80079660 4.16118795
4.54447950 8.33641340 2.87816085
5.00802480 11.72165760 1.44188805
2.93364540 11.69044920 4.30079430
11.10188340 11.23175460 3.89654685
10.55551380 11.98142540 6.16371495
13.99425180 8.47911140 5.99055780
13.29571770 9.10530320 3.75457005
10.08877290 7.47760920 6.48784170
12.21363240 7.77665760 7.67844900
9.19857480 9.53577740 8.19796380
10.61414220 9.83569820 9.02608125
14.61600090 11.37493780 4.61186745
13.95687600 11.57995080 6.13310895
19.48126770 12.79967120 8.57023410
20.64222420 12.41617760 7.28864505
18.66716400 12.47873460 4.78888710
16.74626040 11.44454160 8.66449680
16.11208470 10.80539940 7.12680600
16.25793630 12.56427680 7.36411380
18.04767690 16.51255140 7.02465345
18.14580540 15.61497840 8.55519585
17.11489830 15.01841260 7.24413330
19.62322410 15.02011040 4.56383685
20.93731200 16.04215840 7.71810435
19.63864560 8.32510080 5.26071450
20.47734660 8.01860940 7.53701340
16.08910050 5.78201940 6.15700890
17.09632770 7.27406220 4.46303910
16.05163920 8.27099200 8.69213400
16.69251930 5.90403800 8.75728095
18.42606270 8.67146940 10.10496330
19.06242900 7.11275540 10.08114330
19.10249160 5.36537860 4.40134080
18.64554510 4.37013740 5.66560590
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2380
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) : 0.1448391E+04 (-0.4419734E+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 = 14163.70069860
-Hartree energ DENC = -19681.77969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80371718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00571748
eigenvalues EBANDS = -1103.17785427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.39109991 eV
energy without entropy = 1448.39681740 energy(sigma->0) = 1448.39300574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224173E+04 (-0.1148180E+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 = 14163.70069860
-Hartree energ DENC = -19681.77969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80371718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04457294
eigenvalues EBANDS = -2327.40131432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.21793029 eV
energy without entropy = 224.17335735 energy(sigma->0) = 224.20307264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868310E+03 (-0.5834804E+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 = 14163.70069860
-Hartree energ DENC = -19681.77969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80371718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058641
eigenvalues EBANDS = -2914.21829355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.61303547 eV
energy without entropy = -362.64362188 energy(sigma->0) = -362.62323094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7078186E+02 (-0.7054966E+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 = 14163.70069860
-Hartree energ DENC = -19681.77969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80371718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03761916
eigenvalues EBANDS = -2985.00719054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39489972 eV
energy without entropy = -433.43251887 energy(sigma->0) = -433.40743944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1598309E+01 (-0.1595650E+01)
number of electron 183.9999895 magnetization
augmentation part 8.2842506 magnetization
Broyden mixing:
rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -19681.77969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80371718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03799188
eigenvalues EBANDS = -2986.60587275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99320920 eV
energy without entropy = -435.03120108 energy(sigma->0) = -435.00587316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595564E+02 (-0.1483152E+02)
number of electron 183.9999917 magnetization
augmentation part 6.3888188 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20110.66402653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11094595
PAW double counting = 10130.51371328 -9985.02491514
entropy T*S EENTRO = 0.03957727
eigenvalues EBANDS = -2531.95526788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03756887 eV
energy without entropy = -389.07714614 energy(sigma->0) = -389.05076130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476648E+01 (-0.1334865E+01)
number of electron 183.9999919 magnetization
augmentation part 6.0986705 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20253.41487172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31653451
PAW double counting = 15031.45181669 -14886.68297571
entropy T*S EENTRO = 0.02484488
eigenvalues EBANDS = -2393.19867345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56092062 eV
energy without entropy = -385.58576550 energy(sigma->0) = -385.56920225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1480860E+01 (-0.2107184E+00)
number of electron 183.9999918 magnetization
augmentation part 6.1932314 magnetization
Broyden mixing:
rms(total) = 0.42808E+00 rms(broyden)= 0.42803E+00
rms(prec ) = 0.44705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2753 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20326.99765446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31676244
PAW double counting = 17262.53168051 -17117.97513300
entropy T*S EENTRO = 0.03363641
eigenvalues EBANDS = -2321.93175719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08006110 eV
energy without entropy = -384.11369751 energy(sigma->0) = -384.09127324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5619488E+00 (-0.9066203E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1657945 magnetization
Broyden mixing:
rms(total) = 0.11385E+00 rms(broyden)= 0.11374E+00
rms(prec ) = 0.13387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
2.2841 1.1573 0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20410.11745538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50281379
PAW double counting = 18946.52531693 -18802.27367871
entropy T*S EENTRO = 0.02915310
eigenvalues EBANDS = -2242.12666624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51811233 eV
energy without entropy = -383.54726542 energy(sigma->0) = -383.52783003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4607910E-01 (-0.4091903E-01)
number of electron 183.9999917 magnetization
augmentation part 6.1569993 magnetization
Broyden mixing:
rms(total) = 0.96399E-01 rms(broyden)= 0.96230E-01
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.3072 1.1533 0.9485 0.8150 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20429.20939798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98022716
PAW double counting = 19002.00353760 -18857.71493231
entropy T*S EENTRO = 0.03330161
eigenvalues EBANDS = -2223.50717350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47203323 eV
energy without entropy = -383.50533484 energy(sigma->0) = -383.48313376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3521580E-01 (-0.9013569E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1543958 magnetization
Broyden mixing:
rms(total) = 0.59684E-01 rms(broyden)= 0.59610E-01
rms(prec ) = 0.76493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.1683 1.7089 1.0721 1.0721 0.7104 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20437.52352307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16549993
PAW double counting = 19027.18337379 -18882.87266620
entropy T*S EENTRO = 0.03776728
eigenvalues EBANDS = -2215.36967334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43681743 eV
energy without entropy = -383.47458471 energy(sigma->0) = -383.44940652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2574572E-01 (-0.2880207E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1540556 magnetization
Broyden mixing:
rms(total) = 0.40994E-01 rms(broyden)= 0.40960E-01
rms(prec ) = 0.55823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.1829 2.1829 1.0677 1.0677 0.8482 0.8482 0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20456.66360870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47848733
PAW double counting = 19012.95543485 -18868.57663035
entropy T*S EENTRO = 0.03776064
eigenvalues EBANDS = -2196.58491968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41107171 eV
energy without entropy = -383.44883235 energy(sigma->0) = -383.42365859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9634106E-02 (-0.2771767E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1490824 magnetization
Broyden mixing:
rms(total) = 0.39056E-01 rms(broyden)= 0.38965E-01
rms(prec ) = 0.50458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.5195 2.5195 1.1257 1.1257 0.9512 0.6972 0.6972 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20471.11321277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72560501
PAW double counting = 19003.87390382 -18859.46584477
entropy T*S EENTRO = 0.03741585
eigenvalues EBANDS = -2182.40170894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40143761 eV
energy without entropy = -383.43885345 energy(sigma->0) = -383.41390955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4878860E-02 (-0.9308394E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1497577 magnetization
Broyden mixing:
rms(total) = 0.34862E-01 rms(broyden)= 0.34736E-01
rms(prec ) = 0.42526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.7416 2.7416 1.1357 1.1357 0.8536 0.8536 0.8887 0.6888 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20484.40133891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91722008
PAW double counting = 18992.20976112 -18847.77036867
entropy T*S EENTRO = 0.03798073
eigenvalues EBANDS = -2169.33221729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39655875 eV
energy without entropy = -383.43453948 energy(sigma->0) = -383.40921899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4022086E-02 (-0.9946321E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1481813 magnetization
Broyden mixing:
rms(total) = 0.26364E-01 rms(broyden)= 0.26290E-01
rms(prec ) = 0.32344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
3.2877 2.5174 1.1429 1.1429 1.0449 0.8334 0.7648 0.7648 0.4670 0.4670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20495.81928617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05079611
PAW double counting = 18971.33140324 -18826.87793863
entropy T*S EENTRO = 0.03907703
eigenvalues EBANDS = -2158.06703659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40058083 eV
energy without entropy = -383.43965786 energy(sigma->0) = -383.41360651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3065847E-02 (-0.5497432E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1466695 magnetization
Broyden mixing:
rms(total) = 0.13921E-01 rms(broyden)= 0.13854E-01
rms(prec ) = 0.19005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.5592 2.5020 1.2194 1.1775 1.1775 0.8517 0.8517 0.8398 0.8398 0.4479
0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20501.40662009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11378381
PAW double counting = 18962.03621837 -18817.57764332
entropy T*S EENTRO = 0.03752541
eigenvalues EBANDS = -2152.54931505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40364668 eV
energy without entropy = -383.44117209 energy(sigma->0) = -383.41615515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1052413E-01 (-0.3678076E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1459365 magnetization
Broyden mixing:
rms(total) = 0.12394E-01 rms(broyden)= 0.12386E-01
rms(prec ) = 0.15745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
4.4199 2.4496 2.1935 1.1072 1.0583 1.0583 0.9108 0.9108 0.7392 0.7392
0.4581 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20508.49464132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16399749
PAW double counting = 18951.54198354 -18807.08206896
entropy T*S EENTRO = 0.03736189
eigenvalues EBANDS = -2145.52320764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41417081 eV
energy without entropy = -383.45153270 energy(sigma->0) = -383.42662477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1132324E-01 (-0.2545418E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1460493 magnetization
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10898E-01
rms(prec ) = 0.12656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
5.2212 2.6602 2.3689 1.2881 1.0865 1.0865 0.8870 0.8870 0.8869 0.7444
0.7444 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20516.01017331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20109692
PAW double counting = 18942.35151616 -18797.88910351
entropy T*S EENTRO = 0.03734250
eigenvalues EBANDS = -2138.05857699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42549405 eV
energy without entropy = -383.46283654 energy(sigma->0) = -383.43794154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7063627E-02 (-0.1830348E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1468060 magnetization
Broyden mixing:
rms(total) = 0.70533E-02 rms(broyden)= 0.70146E-02
rms(prec ) = 0.82239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
5.5998 2.6541 2.4749 1.2372 1.1119 1.1119 0.9386 0.9386 0.7740 0.7740
0.7192 0.7192 0.4503 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20518.70204587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20303945
PAW double counting = 18940.08812374 -18795.62492999
entropy T*S EENTRO = 0.03782887
eigenvalues EBANDS = -2135.37697806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43255767 eV
energy without entropy = -383.47038654 energy(sigma->0) = -383.44516730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4073010E-02 (-0.4893560E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1462527 magnetization
Broyden mixing:
rms(total) = 0.42297E-02 rms(broyden)= 0.42209E-02
rms(prec ) = 0.50793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
6.0407 2.9266 2.5581 1.3881 1.2801 1.2801 0.9175 0.9175 0.8643 0.8651
0.8651 0.7653 0.7653 0.4499 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20519.57966893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20307207
PAW double counting = 18944.32121218 -18799.85843955
entropy T*S EENTRO = 0.03768296
eigenvalues EBANDS = -2134.50289361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43663068 eV
energy without entropy = -383.47431364 energy(sigma->0) = -383.44919167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6694013E-02 (-0.3897641E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1464761 magnetization
Broyden mixing:
rms(total) = 0.21409E-02 rms(broyden)= 0.21360E-02
rms(prec ) = 0.27224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
6.9788 3.3472 2.3690 2.1313 0.9278 0.9278 1.1437 1.1437 0.9440 0.9440
0.7584 0.7584 0.8190 0.8190 0.4499 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20520.51219331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19258906
PAW double counting = 18953.74300657 -18809.27990715
entropy T*S EENTRO = 0.03768379
eigenvalues EBANDS = -2133.56690784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44332470 eV
energy without entropy = -383.48100848 energy(sigma->0) = -383.45588596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3378148E-02 (-0.1559399E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1463052 magnetization
Broyden mixing:
rms(total) = 0.15211E-02 rms(broyden)= 0.15196E-02
rms(prec ) = 0.18724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
7.1743 3.3387 2.3504 2.3504 1.2493 1.2493 1.1014 1.1014 0.9195 0.9195
0.7597 0.7597 0.8327 0.8481 0.8481 0.4499 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.08760774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18733559
PAW double counting = 18955.49618717 -18811.03234228
entropy T*S EENTRO = 0.03763483
eigenvalues EBANDS = -2132.99031461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44670284 eV
energy without entropy = -383.48433768 energy(sigma->0) = -383.45924779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1922451E-02 (-0.8436751E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1461623 magnetization
Broyden mixing:
rms(total) = 0.18122E-02 rms(broyden)= 0.18093E-02
rms(prec ) = 0.20876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
7.6749 4.0056 2.4711 2.4711 1.7025 1.2831 0.9246 0.9246 1.0297 1.0297
0.9512 0.9512 0.7580 0.7580 0.7943 0.7943 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.23774736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18544214
PAW double counting = 18954.89032931 -18810.42612194
entropy T*S EENTRO = 0.03766418
eigenvalues EBANDS = -2132.84059582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44862529 eV
energy without entropy = -383.48628948 energy(sigma->0) = -383.46118002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1388110E-02 (-0.6489582E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1460074 magnetization
Broyden mixing:
rms(total) = 0.10751E-02 rms(broyden)= 0.10678E-02
rms(prec ) = 0.12203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
7.8018 4.2343 2.5775 2.5775 1.8152 1.1738 1.1738 0.9180 0.9180 1.0326
1.0326 0.9041 0.9041 0.7634 0.7634 0.7950 0.7950 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.37122546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18296162
PAW double counting = 18954.91491173 -18810.45097104
entropy T*S EENTRO = 0.03760754
eigenvalues EBANDS = -2132.70570198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45001340 eV
energy without entropy = -383.48762094 energy(sigma->0) = -383.46254925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4506971E-03 (-0.1605648E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1460519 magnetization
Broyden mixing:
rms(total) = 0.80874E-03 rms(broyden)= 0.80620E-03
rms(prec ) = 0.92714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
8.1877 4.7816 2.6442 2.6442 1.6548 1.6548 1.2057 1.1009 1.1009 0.9234
0.9234 0.9472 0.9472 0.7622 0.7622 0.8455 0.8455 0.4499 0.4499 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.40860296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18250084
PAW double counting = 18954.25718500 -18809.79321269
entropy T*S EENTRO = 0.03765761
eigenvalues EBANDS = -2132.66839610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45046410 eV
energy without entropy = -383.48812172 energy(sigma->0) = -383.46301664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3025698E-03 (-0.1647777E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1461133 magnetization
Broyden mixing:
rms(total) = 0.39063E-03 rms(broyden)= 0.38930E-03
rms(prec ) = 0.46417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
8.2758 5.1010 2.6068 2.6068 1.6976 1.6976 1.2382 0.9235 0.9235 1.0588
1.0588 1.0000 1.0000 0.4498 0.4498 0.7611 0.7611 0.8389 0.8389 0.7840
0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.43816988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18180566
PAW double counting = 18953.95553523 -18809.49155679
entropy T*S EENTRO = 0.03763631
eigenvalues EBANDS = -2132.63842140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45076667 eV
energy without entropy = -383.48840298 energy(sigma->0) = -383.46331211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1161595E-03 (-0.2215042E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1461070 magnetization
Broyden mixing:
rms(total) = 0.23762E-03 rms(broyden)= 0.23744E-03
rms(prec ) = 0.30090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
8.4998 5.5342 2.9738 2.4713 2.2417 1.2955 1.2955 1.1958 1.1958 1.2314
1.2314 0.9262 0.9262 0.9056 0.9056 0.7624 0.7624 0.4498 0.4498 0.7708
0.7708 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.44971581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18192964
PAW double counting = 18953.96460384 -18809.50076722
entropy T*S EENTRO = 0.03763777
eigenvalues EBANDS = -2132.62697523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45088283 eV
energy without entropy = -383.48852060 energy(sigma->0) = -383.46342875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1313696E-03 (-0.4193176E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1461017 magnetization
Broyden mixing:
rms(total) = 0.15906E-03 rms(broyden)= 0.15854E-03
rms(prec ) = 0.19318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
8.5580 5.7625 3.1266 2.3449 2.0841 2.0841 1.3119 1.1317 1.1317 0.9258
0.9258 1.0016 1.0016 0.4498 0.4498 1.0020 1.0020 0.7615 0.7615 0.9345
0.8320 0.8320 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.46610519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18188718
PAW double counting = 18953.72435783 -18809.26053175
entropy T*S EENTRO = 0.03763339
eigenvalues EBANDS = -2132.61065986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45101420 eV
energy without entropy = -383.48864759 energy(sigma->0) = -383.46355867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4930844E-04 (-0.1330063E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1460931 magnetization
Broyden mixing:
rms(total) = 0.13222E-03 rms(broyden)= 0.13214E-03
rms(prec ) = 0.15526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
8.6258 6.1342 3.6760 2.5762 2.3697 1.7565 1.7565 1.2453 1.2453 0.9265
0.9265 1.2342 1.1079 1.1079 0.4498 0.4498 0.7623 0.7623 0.9157 0.9157
0.8888 0.7811 0.7811 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.47605619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18198852
PAW double counting = 18953.80633743 -18809.34251003
entropy T*S EENTRO = 0.03763080
eigenvalues EBANDS = -2132.60085822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45106351 eV
energy without entropy = -383.48869430 energy(sigma->0) = -383.46360711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4303336E-04 (-0.1637653E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1460948 magnetization
Broyden mixing:
rms(total) = 0.91711E-04 rms(broyden)= 0.91619E-04
rms(prec ) = 0.10255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7791
8.6876 6.3972 4.1162 2.7133 2.4151 1.9657 1.9657 1.2038 1.2038 0.9259
0.9259 1.2610 1.0583 1.0583 0.4498 0.4498 0.7622 0.7622 1.0234 1.0234
0.8918 0.8918 0.8148 0.8148 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.48658183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18199239
PAW double counting = 18953.64816705 -18809.18430526
entropy T*S EENTRO = 0.03763186
eigenvalues EBANDS = -2132.59041496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45110654 eV
energy without entropy = -383.48873840 energy(sigma->0) = -383.46365050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1536168E-04 (-0.8459736E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1461055 magnetization
Broyden mixing:
rms(total) = 0.11192E-03 rms(broyden)= 0.11189E-03
rms(prec ) = 0.11898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
8.7578 6.5837 4.4160 2.7220 2.5610 2.0114 1.1845 1.1845 1.4655 1.3965
1.3965 0.9264 0.9264 1.1534 1.1534 0.4498 0.4498 0.7623 0.7623 0.9128
0.9128 0.9924 0.7937 0.7937 0.8049 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.48957794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18185740
PAW double counting = 18953.77414972 -18809.31026800
entropy T*S EENTRO = 0.03763313
eigenvalues EBANDS = -2132.58732041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45112190 eV
energy without entropy = -383.48875504 energy(sigma->0) = -383.46366628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5088563E-05 (-0.3010757E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1461055 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.70069860
-Hartree energ DENC = -20521.49241945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18191875
PAW double counting = 18953.85966890 -18809.39579747
entropy T*S EENTRO = 0.03763190
eigenvalues EBANDS = -2132.58453380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45112699 eV
energy without entropy = -383.48875889 energy(sigma->0) = -383.46367096
--------------------------------------------------------------------------------------------------------
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 -57.5596 2 -57.3959 3 -57.9644 4 -57.6811 5 -57.5582
6 -58.0409 7 -93.0417 8 -93.5021 9 -92.9578 10 -92.6970
11 -92.7048 12 -93.1981 13 -93.5953 14 -93.1882 15 -92.7553
16 -92.9401 17 -79.3470 18 -79.6493 19 -80.4147 20 -80.2281
21 -79.5287 22 -79.9031 23 -80.4999 24 -80.3041 25 -71.8815
26 -72.1402 27 -72.1463 28 -71.9578 29 -72.6096 30 -72.1862
31 -41.6842 32 -41.5939 33 -43.4081 34 -41.1968 35 -41.1534
36 -41.2483 37 -41.7597 38 -41.7965 39 -41.7276 40 -44.7385
41 -44.6792 42 -39.6564 43 -39.6761 44 -39.6123 45 -39.6919
46 -39.6704 47 -39.7587 48 -42.8519 49 -42.8694 50 -42.8084
51 -42.8608 52 -41.8117 53 -41.7050 54 -43.5563 55 -41.3857
56 -41.3162 57 -41.4746 58 -41.8278 59 -41.8631 60 -41.8019
61 -44.8157 62 -44.7483 63 -39.8692 64 -39.9601 65 -39.8036
66 -39.7507 67 -39.7972 68 -39.8415 69 -43.2114 70 -43.1936
71 -42.9579 72 -42.9784
E-fermi : -5.1081 XC(G=0): -1.0356 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0595 2.00000
2 -24.9913 2.00000
3 -24.5186 2.00000
4 -24.4411 2.00000
5 -24.2110 2.00000
6 -24.0145 2.00000
7 -23.7002 2.00000
8 -23.4969 2.00000
9 -20.7641 2.00000
10 -20.4429 2.00000
11 -20.3399 2.00000
12 -20.2482 2.00000
13 -19.5586 2.00000
14 -19.4371 2.00000
15 -17.3133 2.00000
16 -17.2184 2.00000
17 -16.8240 2.00000
18 -16.6934 2.00000
19 -16.4163 2.00000
20 -16.2606 2.00000
21 -13.7550 2.00000
22 -13.5635 2.00000
23 -13.4137 2.00000
24 -13.1819 2.00000
25 -12.8479 2.00000
26 -12.7327 2.00000
27 -12.5499 2.00000
28 -12.4837 2.00000
29 -12.2745 2.00000
30 -12.0784 2.00000
31 -11.7655 2.00000
32 -11.6443 2.00000
33 -11.5581 2.00000
34 -11.3683 2.00000
35 -11.2552 2.00000
36 -11.2061 2.00000
37 -10.6366 2.00000
38 -10.4717 2.00000
39 -10.2828 2.00000
40 -10.1584 2.00000
41 -10.0193 2.00000
42 -9.9191 2.00000
43 -9.8596 2.00000
44 -9.7762 2.00000
45 -9.6763 2.00000
46 -9.6402 2.00000
47 -9.5394 2.00000
48 -9.4865 2.00000
49 -9.4038 2.00000
50 -9.3365 2.00000
51 -9.3078 2.00000
52 -9.2512 2.00000
53 -9.1309 2.00000
54 -9.0951 2.00000
55 -9.0339 2.00000
56 -8.8950 2.00000
57 -8.8398 2.00000
58 -8.7008 2.00000
59 -8.6804 2.00000
60 -8.5811 2.00000
61 -8.4619 2.00000
62 -8.4176 2.00000
63 -8.2641 2.00000
64 -8.1489 2.00000
65 -8.1217 2.00000
66 -8.0313 2.00000
67 -7.9548 2.00000
68 -7.8760 2.00000
69 -7.8585 2.00000
70 -7.7857 2.00000
71 -7.5429 2.00000
72 -7.4560 2.00000
73 -7.4296 2.00000
74 -7.3320 2.00000
75 -7.2268 2.00000
76 -7.0741 2.00000
77 -7.0369 2.00000
78 -6.9971 2.00000
79 -6.9042 2.00000
80 -6.7919 2.00000
81 -6.7811 2.00000
82 -6.7165 2.00000
83 -6.6898 2.00000
84 -6.5297 2.00000
85 -6.1659 2.00000
86 -6.0891 2.00000
87 -5.9190 2.00000
88 -5.8124 2.00001
89 -5.6614 2.00065
90 -5.3316 2.06682
91 -5.2814 2.01026
92 -5.2488 1.92227
93 -0.8502 -0.00000
94 -0.7521 -0.00000
95 -0.4453 -0.00000
96 -0.3071 -0.00000
97 -0.1942 -0.00000
98 -0.1245 -0.00000
99 -0.0445 -0.00000
100 -0.0192 -0.00000
101 0.1637 -0.00000
102 0.2223 0.00000
103 0.2783 0.00000
104 0.3581 0.00000
105 0.3880 0.00000
106 0.3936 0.00000
107 0.5025 0.00000
108 0.5110 0.00000
109 0.5543 0.00000
110 0.6194 0.00000
111 0.6345 0.00000
112 0.6513 0.00000
113 0.6837 0.00000
114 0.7083 0.00000
115 0.7584 0.00000
116 0.7685 0.00000
117 0.8051 0.00000
118 0.8201 0.00000
119 0.8388 0.00000
120 0.8600 0.00000
121 0.9035 0.00000
122 0.9176 0.00000
123 0.9385 0.00000
124 1.0516 0.00000
125 1.0630 0.00000
126 1.0794 0.00000
127 1.0944 0.00000
128 1.1152 0.00000
129 1.1677 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.267 -3.082 0.104 0.200 -0.038 0.015 0.031 -0.006
-3.082 1.334 -0.078 -0.158 0.037 -0.009 -0.017 0.004
0.104 -0.078 1.593 0.001 -0.007 0.137 -0.003 0.005
0.200 -0.158 0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.007 0.001 1.604 0.005 -0.002 0.125
0.015 -0.009 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 0.125 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 4982.96156 3843.37442 5337.35195 626.24871 -442.59909 1344.18915
Hartree 6976.43523 5968.61304 7576.44816 531.09684 -377.14725 1298.20509
E(xc) -723.84224 -724.05587 -723.92801 0.22945 -0.29446 -0.15732
Local -13950.54351-11800.33205-14882.41047 -1150.96959 799.38038 -2645.19406
n-local -65.24775 -62.63395 -64.33746 0.18006 0.38446 -0.72547
augment 10.95753 10.15229 10.08826 -0.30838 1.41555 -0.04837
Kinetic 2746.32390 2740.64690 2723.03714 -5.83936 18.94156 5.26799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1925371 -11.4724667 -10.9876959 0.6377360 0.0811420 1.5370182
in kB -1.8144724 -2.0423251 -1.9560264 0.1135296 0.0144449 0.2736195
external PRESSURE = -1.9376080 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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0.557E+02 0.183E+03 0.241E+02 -.554E+02 -.180E+03 -.238E+02 -.393E+00 -.301E+01 -.392E+00 0.200E-05 -.241E-04 -.422E-04
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0.858E+02 -.187E+02 -.253E+02 -.926E+02 0.209E+02 0.241E+02 0.674E+01 -.222E+01 0.121E+01 -.107E-03 0.500E-04 -.549E-05
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0.136E+02 -.616E+01 -.818E+02 -.136E+02 0.541E+01 0.870E+02 -.148E-01 0.759E+00 -.530E+01 -.203E-05 0.647E-05 0.930E-05
0.427E+02 0.273E+02 0.350E+01 -.459E+02 -.312E+02 -.565E+01 0.306E+01 0.391E+01 0.219E+01 -.179E-05 0.313E-05 -.143E-04
0.427E+02 -.636E+02 -.861E+01 -.451E+02 0.685E+02 0.758E+01 0.236E+01 -.473E+01 0.102E+01 -.656E-06 -.113E-05 -.427E-05
0.117E+02 -.816E+02 0.141E+02 -.119E+02 0.866E+02 -.162E+02 0.209E+00 -.494E+01 0.211E+01 0.251E-05 -.445E-04 0.138E-04
0.424E+01 -.354E+02 -.733E+02 -.398E+01 0.360E+02 0.786E+02 -.253E+00 -.568E+00 -.532E+01 0.844E-06 -.230E-04 0.191E-04
0.622E+02 -.143E+02 -.489E+00 -.669E+02 0.120E+02 -.586E+00 0.476E+01 0.233E+01 0.105E+01 0.103E-04 -.247E-04 0.648E-05
-.322E+02 -.889E+02 0.873E+02 0.339E+02 0.952E+02 -.924E+02 -.173E+01 -.630E+01 0.510E+01 0.658E-05 -.124E-04 -.369E-04
-.360E+02 -.898E+02 -.718E+02 0.363E+02 0.958E+02 0.776E+02 -.260E+00 -.600E+01 -.575E+01 -.165E-04 -.469E-04 -.167E-05
-.459E+02 0.151E+02 0.513E+02 0.466E+02 -.152E+02 -.541E+02 -.668E+00 0.176E+00 0.296E+01 0.204E-04 -.344E-05 -.118E-04
-.710E+02 0.260E+02 -.192E+02 0.735E+02 -.270E+02 0.209E+02 -.247E+01 0.867E+00 -.171E+01 0.125E-04 -.113E-04 -.148E-04
0.374E+02 0.434E+02 -.575E+00 -.401E+02 -.448E+02 0.158E+01 0.264E+01 0.133E+01 -.999E+00 0.879E-05 -.141E-04 -.146E-04
0.691E+01 0.929E+00 0.520E+02 -.745E+01 0.846E+00 -.545E+02 0.534E+00 -.178E+01 0.248E+01 0.162E-04 -.154E-04 -.866E-05
0.378E+02 -.216E+01 -.274E+02 -.400E+02 0.401E+01 0.275E+02 0.235E+01 -.191E+01 -.198E+00 0.542E-05 0.124E-05 0.859E-06
0.180E+02 0.570E+02 -.246E+02 -.190E+02 -.596E+02 0.250E+02 0.107E+01 0.282E+01 -.343E+00 0.125E-04 -.480E-05 -.149E-04
-.267E+02 -.571E+02 -.564E+02 0.278E+02 0.633E+02 0.581E+02 -.118E+01 -.666E+01 -.179E+01 -.316E-05 -.473E-04 -.179E-04
-.749E+02 0.561E+02 -.463E+02 0.800E+02 -.598E+02 0.478E+02 -.548E+01 0.395E+01 -.162E+01 -.315E-04 0.265E-04 -.314E-04
-.698E+02 0.110E+02 0.652E+02 0.751E+02 -.933E+01 -.702E+02 -.518E+01 -.161E+01 0.486E+01 -.532E-04 0.122E-04 0.622E-04
-.339E+02 0.842E+02 -.320E+02 0.358E+02 -.899E+02 0.364E+02 -.189E+01 0.557E+01 -.427E+01 -.239E-04 0.925E-04 -.378E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.578E+02 -.327E+02 -.135E-12 0.455E-12 -.348E-12 -.379E+02 0.577E+02 0.327E+02 0.108E-02 -.823E-03 -.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24922 10.56241 4.70487 -0.072710 -0.002804 0.007937
7.78544 7.94396 3.99750 -0.039044 -0.037605 -0.031885
3.88620 9.14507 3.22904 -0.032405 0.008422 -0.015100
19.61333 12.77508 7.47501 0.028700 -0.066877 0.015419
16.73187 11.59700 7.57389 0.074341 -0.132850 0.044837
18.07843 15.50255 7.46146 0.033510 -0.007564 -0.003260
7.85288 9.80557 4.07834 0.200764 0.053836 0.124163
4.84355 10.73217 3.49726 0.030197 0.001995 0.008350
10.59574 10.81614 5.23363 0.181674 -0.005340 -0.014017
13.24345 9.49894 5.19341 -0.015524 0.025506 0.039867
11.02803 8.45934 7.09496 -0.010795 0.116494 -0.016093
18.42293 11.48861 6.79069 -0.155159 0.219682 -0.137831
19.52067 14.50303 6.79698 -0.036618 0.022272 -0.028718
19.30779 8.43327 6.72125 -0.172407 -0.187923 -0.359456
17.34080 6.41331 5.65593 0.099019 -0.406816 -0.450756
17.20048 7.30906 8.59125 -0.825300 -0.390426 -1.274225
8.21697 10.41737 2.58653 0.028844 0.021984 0.020988
9.06141 10.23790 5.13237 -0.355404 -0.121624 -0.130132
5.57085 11.25836 2.08235 -0.020857 0.004662 0.014016
3.78986 11.95027 3.92985 -0.005612 0.003872 -0.017411
18.25752 11.66240 5.14896 0.100440 0.048160 0.045741
19.02627 9.99876 7.12730 0.040216 -0.126274 0.100237
19.42045 14.26599 5.14064 -0.027142 0.036447 0.001083
20.93600 15.34884 7.04129 0.013299 0.009562 -0.001643
11.63231 9.55002 5.85438 -0.008539 -0.026314 -0.017365
10.14552 9.21036 8.37534 0.020111 -0.038641 -0.038583
13.85060 11.11666 5.23210 0.073600 0.006936 0.048916
17.93507 7.38521 6.96544 0.138122 0.395279 0.867287
18.24446 7.69318 9.85252 1.208817 0.399492 1.011146
18.37141 5.13821 5.06461 -0.417139 0.372411 0.132649
5.89758 10.00128 5.58826 0.012233 -0.000586 -0.008583
6.48593 11.58130 5.05839 0.017673 0.013503 -0.002646
7.46898 10.87379 2.14928 -0.026775 -0.007671 -0.028594
7.62084 7.47898 4.98013 0.003672 0.012756 0.022774
8.73257 7.55601 3.59429 0.015623 -0.015676 0.000778
6.98050 7.61601 3.32018 0.020163 -0.009445 0.020500
3.09439 9.28052 2.47536 0.007279 -0.005449 0.010491
3.41057 8.80080 4.16119 -0.000090 -0.001364 -0.003342
4.54448 8.33641 2.87816 0.012330 0.005739 -0.000838
5.00802 11.72166 1.44189 0.007382 0.004442 -0.007594
2.93365 11.69045 4.30079 -0.032387 0.003769 0.010956
11.10188 11.23175 3.89655 -0.019437 0.004136 -0.008165
10.55551 11.98143 6.16371 -0.004420 0.011496 0.011937
13.99425 8.47911 5.99056 0.018466 -0.021263 0.013978
13.29572 9.10530 3.75457 -0.023385 -0.011490 -0.032451
10.08877 7.47761 6.48784 -0.034643 -0.046717 -0.011128
12.21363 7.77666 7.67845 0.030840 -0.015572 0.019359
9.19857 9.53578 8.19796 -0.043906 -0.001017 -0.013030
10.61414 9.83570 9.02608 0.037652 0.013057 0.020281
14.61600 11.37494 4.61187 0.008457 0.016725 -0.026934
13.95688 11.57995 6.13311 0.020723 0.007733 -0.013329
19.48127 12.79967 8.57023 0.049662 0.034281 0.018370
20.64222 12.41618 7.28865 -0.034723 0.001107 0.011457
18.66716 12.47873 4.78889 -0.041914 -0.063433 0.062900
16.74626 11.44454 8.66450 0.017983 0.005059 -0.045989
16.11208 10.80540 7.12681 -0.098002 0.012014 0.038359
16.25794 12.56428 7.36411 -0.056012 0.081685 -0.008814
18.04768 16.51255 7.02465 0.010284 -0.000763 -0.018531
18.14581 15.61498 8.55520 0.008162 -0.001455 0.009647
17.11490 15.01841 7.24413 0.006863 -0.022990 -0.021104
19.62322 15.02011 4.56384 -0.000641 -0.016310 0.020438
20.93731 16.04216 7.71810 -0.001967 0.012077 0.006836
19.63865 8.32510 5.26071 0.036714 0.024005 0.105770
20.47735 8.01861 7.53701 0.061608 -0.044962 0.079053
16.08910 5.78202 6.15701 -0.038357 -0.015669 0.011409
17.09633 7.27406 4.46304 -0.007425 -0.007810 0.010374
16.05164 8.27099 8.69213 0.150290 -0.061120 -0.015045
16.69252 5.90404 8.75728 0.108940 0.159545 0.009213
18.42606 8.67147 10.10496 -0.100386 -0.380036 -0.076517
19.06243 7.11276 10.08114 -0.388692 0.251279 -0.104014
19.10249 5.36538 4.40134 0.147806 0.018653 -0.111240
18.64555 4.37014 5.66561 0.065355 -0.138219 0.096849
-----------------------------------------------------------------------------------
total drift: 0.005635 -0.053474 0.002572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4511269927 eV
energy without entropy= -383.4887588938 energy(sigma->0) = -383.46367096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.507 0.017 2.197
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.332 1.957
8 0.673 0.959 0.318 1.949
9 0.678 0.964 0.270 1.911
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.337 1.965
13 0.672 0.958 0.318 1.948
14 0.673 0.964 0.273 1.910
15 0.678 0.982 0.238 1.898
16 0.680 0.983 0.240 1.904
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.981 0.005 4.220
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.973 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.967 2.231 0.014 3.211
28 0.974 2.190 0.006 3.171
29 0.963 2.243 0.013 3.219
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.152 0.001 0.000 0.152
45 0.152 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 0.160
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 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.162
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 695.340
User time (sec): 628.619
System time (sec): 66.722
Elapsed time (sec): 695.472
Maximum memory used (kb): 1303120.
Average memory used (kb): N/A
Minor page faults: 383418
Major page faults: 0
Voluntary context switches: 12115