iterations/neb0_image01_iter60_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:35:22
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.257 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.583 0.320 0.385- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.254- 41 0.97 8 1.67
21 0.616 0.581 0.351- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.72
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.347- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.423 0.393- 10 1.50
45 0.439 0.460 0.245- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.570 0.581- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.524- 24 0.97
63 0.660 0.416 0.360- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.387- 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)
0.202839920 0.529186610 0.304739200
0.254160830 0.398195530 0.257138820
0.124042100 0.458149120 0.207086840
0.657770400 0.637707350 0.507200530
0.561005500 0.578727750 0.509142980
0.607577570 0.774358840 0.505860020
0.256579900 0.491383920 0.263103260
0.155937870 0.537445080 0.224442540
0.348156900 0.541180300 0.339803820
0.437413370 0.476705930 0.341206590
0.362487040 0.424354540 0.464033170
0.618344950 0.573165860 0.460320980
0.655424700 0.724171310 0.461589550
0.648738190 0.420747640 0.456665270
0.583492250 0.319675510 0.385017580
0.578420220 0.363825600 0.580179880
0.268706030 0.523033260 0.164208150
0.296966840 0.511615140 0.332968870
0.179956800 0.563143690 0.129527350
0.120852040 0.598409450 0.253688240
0.615939910 0.580861130 0.350665690
0.638723570 0.498814640 0.484914670
0.652834340 0.712213180 0.351212530
0.702580660 0.766923290 0.477269060
0.383062220 0.479026580 0.382149730
0.332861900 0.461368500 0.549602780
0.460010250 0.555850930 0.347393770
0.603234010 0.368630940 0.473868440
0.613302230 0.383442070 0.667670970
0.617995270 0.256689470 0.347499490
0.191054820 0.501283800 0.363694090
0.210755430 0.580143510 0.328342610
0.243567310 0.545042580 0.134669440
0.248852790 0.375143250 0.322930800
0.285828360 0.378899320 0.230421110
0.227357270 0.381378380 0.212253810
0.097670860 0.464915100 0.156943720
0.108253090 0.440899660 0.269210780
0.145985570 0.417796890 0.183526660
0.161422910 0.587020520 0.087254010
0.092378200 0.585315960 0.278182380
0.364864470 0.561900320 0.250493000
0.346353310 0.599965080 0.400876550
0.461012840 0.423436730 0.392864390
0.439155460 0.459674890 0.244522830
0.331169170 0.375089180 0.423045090
0.401995260 0.389767260 0.503323450
0.301147560 0.477373350 0.537563950
0.348345280 0.492718170 0.593070850
0.482408800 0.571190410 0.301261190
0.465828790 0.578650150 0.407146510
0.654072140 0.639276590 0.580356330
0.691845870 0.619311500 0.493757420
0.628387520 0.622934560 0.328069810
0.560610330 0.569508030 0.581480280
0.539082010 0.541345660 0.477762970
0.546245880 0.628377140 0.497324310
0.606672230 0.824978700 0.477182840
0.610160970 0.779721090 0.578755810
0.575329690 0.750384230 0.491953210
0.659976920 0.749982290 0.313141330
0.702911910 0.800773770 0.523663940
0.660285800 0.415642060 0.359928570
0.687864190 0.399661450 0.511490530
0.541517260 0.288206890 0.418277950
0.575365650 0.362473690 0.305594760
0.540583280 0.411992410 0.586892840
0.562159960 0.293875810 0.591329670
0.619781210 0.432275460 0.681068200
0.640604990 0.354778610 0.680791060
0.642256570 0.267264870 0.302130470
0.627138140 0.217930700 0.387088010
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)
0.20283992 0.52918661 0.30473920
0.25416083 0.39819553 0.25713882
0.12404210 0.45814912 0.20708684
0.65777040 0.63770735 0.50720053
0.56100550 0.57872775 0.50914298
0.60757757 0.77435884 0.50586002
0.25657990 0.49138392 0.26310326
0.15593787 0.53744508 0.22444254
0.34815690 0.54118030 0.33980382
0.43741337 0.47670593 0.34120659
0.36248704 0.42435454 0.46403317
0.61834495 0.57316586 0.46032098
0.65542470 0.72417131 0.46158955
0.64873819 0.42074764 0.45666527
0.58349225 0.31967551 0.38501758
0.57842022 0.36382560 0.58017988
0.26870603 0.52303326 0.16420815
0.29696684 0.51161514 0.33296887
0.17995680 0.56314369 0.12952735
0.12085204 0.59840945 0.25368824
0.61593991 0.58086113 0.35066569
0.63872357 0.49881464 0.48491467
0.65283434 0.71221318 0.35121253
0.70258066 0.76692329 0.47726906
0.38306222 0.47902658 0.38214973
0.33286190 0.46136850 0.54960278
0.46001025 0.55585093 0.34739377
0.60323401 0.36863094 0.47386844
0.61330223 0.38344207 0.66767097
0.61799527 0.25668947 0.34749949
0.19105482 0.50128380 0.36369409
0.21075543 0.58014351 0.32834261
0.24356731 0.54504258 0.13466944
0.24885279 0.37514325 0.32293080
0.28582836 0.37889932 0.23042111
0.22735727 0.38137838 0.21225381
0.09767086 0.46491510 0.15694372
0.10825309 0.44089966 0.26921078
0.14598557 0.41779689 0.18352666
0.16142291 0.58702052 0.08725401
0.09237820 0.58531596 0.27818238
0.36486447 0.56190032 0.25049300
0.34635331 0.59996508 0.40087655
0.46101284 0.42343673 0.39286439
0.43915546 0.45967489 0.24452283
0.33116917 0.37508918 0.42304509
0.40199526 0.38976726 0.50332345
0.30114756 0.47737335 0.53756395
0.34834528 0.49271817 0.59307085
0.48240880 0.57119041 0.30126119
0.46582879 0.57865015 0.40714651
0.65407214 0.63927659 0.58035633
0.69184587 0.61931150 0.49375742
0.62838752 0.62293456 0.32806981
0.56061033 0.56950803 0.58148028
0.53908201 0.54134566 0.47776297
0.54624588 0.62837714 0.49732431
0.60667223 0.82497870 0.47718284
0.61016097 0.77972109 0.57875581
0.57532969 0.75038423 0.49195321
0.65997692 0.74998229 0.31314133
0.70291191 0.80077377 0.52366394
0.66028580 0.41564206 0.35992857
0.68786419 0.39966145 0.51149053
0.54151726 0.28820689 0.41827795
0.57536565 0.36247369 0.30559476
0.54058328 0.41199241 0.58689284
0.56215996 0.29387581 0.59132967
0.61978121 0.43227546 0.68106820
0.64060499 0.35477861 0.68079106
0.64225657 0.26726487 0.30213047
0.62713814 0.21793070 0.38708801
position of ions in cartesian coordinates (Angst):
6.08519760 10.58373220 4.57108800
7.62482490 7.96391060 3.85708230
3.72126300 9.16298240 3.10630260
19.73311200 12.75414700 7.60800795
16.83016500 11.57455500 7.63714470
18.22732710 15.48717680 7.58790030
7.69739700 9.82767840 3.94654890
4.67813610 10.74890160 3.36663810
10.44470700 10.82360600 5.09705730
13.12240110 9.53411860 5.11809885
10.87461120 8.48709080 6.96049755
18.55034850 11.46331720 6.90481470
19.66274100 14.48342620 6.92384325
19.46214570 8.41495280 6.84997905
17.50476750 6.39351020 5.77526370
17.35260660 7.27651200 8.70269820
8.06118090 10.46066520 2.46312225
8.90900520 10.23230280 4.99453305
5.39870400 11.26287380 1.94291025
3.62556120 11.96818900 3.80532360
18.47819730 11.61722260 5.25998535
19.16170710 9.97629280 7.27372005
19.58503020 14.24426360 5.26818795
21.07741980 15.33846580 7.15903590
11.49186660 9.58053160 5.73224595
9.98585700 9.22737000 8.24404170
13.80030750 11.11701860 5.21090655
18.09702030 7.37261880 7.10802660
18.39906690 7.66884140 10.01506455
18.53985810 5.13378940 5.21249235
5.73164460 10.02567600 5.45541135
6.32266290 11.60287020 4.92513915
7.30701930 10.90085160 2.02004160
7.46558370 7.50286500 4.84396200
8.57485080 7.57798640 3.45631665
6.82071810 7.62756760 3.18380715
2.93012580 9.29830200 2.35415580
3.24759270 8.81799320 4.03816170
4.37956710 8.35593780 2.75289990
4.84268730 11.74041040 1.30881015
2.77134600 11.70631920 4.17273570
10.94593410 11.23800640 3.75739500
10.39059930 11.99930160 6.01314825
13.83038520 8.46873460 5.89296585
13.17466380 9.19349780 3.66784245
9.93507510 7.50178360 6.34567635
12.05985780 7.79534520 7.54985175
9.03442680 9.54746700 8.06345925
10.45035840 9.85436340 8.89606275
14.47226400 11.42380820 4.51891785
13.97486370 11.57300300 6.10719765
19.62216420 12.78553180 8.70534495
20.75537610 12.38623000 7.40636130
18.85162560 12.45869120 4.92104715
16.81830990 11.39016060 8.72220420
16.17246030 10.82691320 7.16644455
16.38737640 12.56754280 7.45986465
18.20016690 16.49957400 7.15774260
18.30482910 15.59442180 8.68133715
17.25989070 15.00768460 7.37929815
19.79930760 14.99964580 4.69711995
21.08735730 16.01547540 7.85495910
19.80857400 8.31284120 5.39892855
20.63592570 7.99322900 7.67235795
16.24551780 5.76413780 6.27416925
17.26096950 7.24947380 4.58392140
16.21749840 8.23984820 8.80339260
16.86479880 5.87751620 8.86994505
18.59343630 8.64550920 10.21602300
19.21814970 7.09557220 10.21186590
19.26769710 5.34529740 4.53195705
18.81414420 4.35861400 5.80632015
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2383
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447543E+04 (-0.4419133E+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 = 13782.60337743
-Hartree energ DENC = -19301.20163196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70483086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01887742
eigenvalues EBANDS = -1103.43228940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.54311654 eV
energy without entropy = 1447.52423912 energy(sigma->0) = 1447.53682406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223567E+04 (-0.1146514E+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 = 13782.60337743
-Hartree energ DENC = -19301.20163196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70483086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02912926
eigenvalues EBANDS = -2327.00968576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.97597202 eV
energy without entropy = 223.94684276 energy(sigma->0) = 223.96626227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871886E+03 (-0.5838265E+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 = 13782.60337743
-Hartree energ DENC = -19301.20163196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70483086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02980909
eigenvalues EBANDS = -2914.19895310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.21261550 eV
energy without entropy = -363.24242458 energy(sigma->0) = -363.22255186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7030783E+02 (-0.7003622E+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 = 13782.60337743
-Hartree energ DENC = -19301.20163196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70483086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03892456
eigenvalues EBANDS = -2984.51589820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52044513 eV
energy without entropy = -433.55936969 energy(sigma->0) = -433.53341998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572673E+01 (-0.1570190E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2886027 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -19301.20163196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70483086
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03908994
eigenvalues EBANDS = -2986.08873612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09311766 eV
energy without entropy = -435.13220761 energy(sigma->0) = -435.10614764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600218E+02 (-0.1483537E+02)
number of electron 184.0000016 magnetization
augmentation part 6.3932909 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -19730.06036888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03379517
PAW double counting = 10120.99258839 -9975.50139365
entropy T*S EENTRO = 0.04675812
eigenvalues EBANDS = -2531.44739942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09093725 eV
energy without entropy = -389.13769537 energy(sigma->0) = -389.10652329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471344E+01 (-0.1318616E+01)
number of electron 184.0000014 magnetization
augmentation part 6.1006352 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -19872.44553188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24929268
PAW double counting = 15013.25162629 -14868.47846983
entropy T*S EENTRO = 0.03085580
eigenvalues EBANDS = -2393.07244962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61959353 eV
energy without entropy = -385.65044933 energy(sigma->0) = -385.62987880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465039E+01 (-0.2312877E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1974127 magnetization
Broyden mixing:
rms(total) = 0.43325E+00 rms(broyden)= 0.43318E+00
rms(prec ) = 0.45264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2704 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -19945.53208593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23983988
PAW double counting = 17226.32143652 -17081.75934801
entropy T*S EENTRO = 0.03263078
eigenvalues EBANDS = -2322.30211051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15455425 eV
energy without entropy = -384.18718503 energy(sigma->0) = -384.16543117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5506354E+00 (-0.1527359E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1692682 magnetization
Broyden mixing:
rms(total) = 0.12242E+00 rms(broyden)= 0.12228E+00
rms(prec ) = 0.14090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.2975 1.0935 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20027.98229456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43320083
PAW double counting = 18908.97407145 -18764.72093271
entropy T*S EENTRO = 0.01582219
eigenvalues EBANDS = -2243.16886911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60391888 eV
energy without entropy = -383.61974107 energy(sigma->0) = -383.60919294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7734178E-01 (-0.1488735E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1591539 magnetization
Broyden mixing:
rms(total) = 0.10111E+00 rms(broyden)= 0.10106E+00
rms(prec ) = 0.11847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.2516 1.2178 0.9357 1.0092 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20045.71297274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91018368
PAW double counting = 18980.82084194 -18836.53829066
entropy T*S EENTRO = 0.03901506
eigenvalues EBANDS = -2225.89043742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52657711 eV
energy without entropy = -383.56559217 energy(sigma->0) = -383.53958213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1758273E-01 (-0.4088357E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1597401 magnetization
Broyden mixing:
rms(total) = 0.73561E-01 rms(broyden)= 0.73427E-01
rms(prec ) = 0.88043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.2696 1.3131 0.9279 0.9279 0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20058.92440851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11621644
PAW double counting = 18967.01073188 -18822.67215572
entropy T*S EENTRO = 0.03279009
eigenvalues EBANDS = -2212.91725159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50899438 eV
energy without entropy = -383.54178447 energy(sigma->0) = -383.51992441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2504512E-01 (-0.3488648E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1568093 magnetization
Broyden mixing:
rms(total) = 0.67288E-01 rms(broyden)= 0.67241E-01
rms(prec ) = 0.81699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.2325 1.3988 1.1023 1.1023 0.9410 0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20068.44110721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33131048
PAW double counting = 18985.38511676 -18841.02961846
entropy T*S EENTRO = 0.04355638
eigenvalues EBANDS = -2203.61829023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48394925 eV
energy without entropy = -383.52750563 energy(sigma->0) = -383.49846804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8241772E-02 (-0.9569664E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1547243 magnetization
Broyden mixing:
rms(total) = 0.63017E-01 rms(broyden)= 0.62808E-01
rms(prec ) = 0.75329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.2842 2.2842 1.0822 1.0822 0.7149 0.7149 0.7187 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20077.79479549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47966777
PAW double counting = 18972.66924864 -18828.28716379
entropy T*S EENTRO = 0.04508397
eigenvalues EBANDS = -2194.43283160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47570748 eV
energy without entropy = -383.52079145 energy(sigma->0) = -383.49073547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1747395E-01 (-0.1738028E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1529870 magnetization
Broyden mixing:
rms(total) = 0.26457E-01 rms(broyden)= 0.26416E-01
rms(prec ) = 0.37292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.6256 2.6256 1.0893 1.0893 0.9229 0.8040 0.8040 0.6652 0.6652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20093.93748503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73874603
PAW double counting = 18951.99490899 -18807.56890053
entropy T*S EENTRO = 0.04651105
eigenvalues EBANDS = -2178.57709706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45823353 eV
energy without entropy = -383.50474458 energy(sigma->0) = -383.47373721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4242269E-03 (-0.1695317E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1498328 magnetization
Broyden mixing:
rms(total) = 0.30456E-01 rms(broyden)= 0.30376E-01
rms(prec ) = 0.37275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
2.6754 2.6754 1.1665 1.1665 0.7738 0.7738 1.0548 0.8169 0.5878 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20108.21097609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95272113
PAW double counting = 18938.84542005 -18794.39765149
entropy T*S EENTRO = 0.05018394
eigenvalues EBANDS = -2164.54258987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45780930 eV
energy without entropy = -383.50799324 energy(sigma->0) = -383.47453728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4331350E-02 (-0.6985088E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1502956 magnetization
Broyden mixing:
rms(total) = 0.31444E-01 rms(broyden)= 0.31309E-01
rms(prec ) = 0.37701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.8880 2.6142 1.2309 1.2309 0.9840 0.9840 0.7595 0.7595 0.6340 0.6340
0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20114.00847544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01450879
PAW double counting = 18933.97573827 -18789.52291358
entropy T*S EENTRO = 0.05137176
eigenvalues EBANDS = -2158.81745348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46214065 eV
energy without entropy = -383.51351241 energy(sigma->0) = -383.47926457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4380839E-02 (-0.6114006E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1496754 magnetization
Broyden mixing:
rms(total) = 0.18804E-01 rms(broyden)= 0.18716E-01
rms(prec ) = 0.23056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
3.2588 2.5448 1.0536 1.0536 1.0779 1.0779 0.9638 0.7791 0.7791 0.5697
0.5697 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20118.52405545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04573814
PAW double counting = 18923.61728975 -18779.15974236
entropy T*S EENTRO = 0.04904155
eigenvalues EBANDS = -2154.33987615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46652149 eV
energy without entropy = -383.51556304 energy(sigma->0) = -383.48286867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2927592E-02 (-0.2077774E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1495262 magnetization
Broyden mixing:
rms(total) = 0.17236E-01 rms(broyden)= 0.17204E-01
rms(prec ) = 0.21372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.7858 2.5167 1.3839 1.3839 1.0910 1.0910 0.7944 0.7944 0.8053 0.6646
0.6646 0.5314 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20121.93374340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07560693
PAW double counting = 18916.12724129 -18771.66415453
entropy T*S EENTRO = 0.04978391
eigenvalues EBANDS = -2150.96926630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46944908 eV
energy without entropy = -383.51923299 energy(sigma->0) = -383.48604372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1064722E-01 (-0.3142951E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1481732 magnetization
Broyden mixing:
rms(total) = 0.19657E-01 rms(broyden)= 0.19617E-01
rms(prec ) = 0.22205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
4.1826 2.5289 1.9186 1.3048 1.0312 1.0312 0.9952 0.9952 0.7615 0.7615
0.6080 0.6080 0.5155 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20129.41089079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13133478
PAW double counting = 18909.13451792 -18764.66839561
entropy T*S EENTRO = 0.04919452
eigenvalues EBANDS = -2143.56094014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48009630 eV
energy without entropy = -383.52929082 energy(sigma->0) = -383.49649447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6164492E-02 (-0.1125144E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1487272 magnetization
Broyden mixing:
rms(total) = 0.10759E-01 rms(broyden)= 0.10739E-01
rms(prec ) = 0.12380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
4.3340 2.4986 1.6757 1.6757 1.0371 1.0371 1.0394 1.0394 0.7664 0.7664
0.6149 0.6149 0.6029 0.6029 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20132.53621498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14218279
PAW double counting = 18907.89933597 -18763.43243552
entropy T*S EENTRO = 0.04914470
eigenvalues EBANDS = -2140.45335678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48626079 eV
energy without entropy = -383.53540549 energy(sigma->0) = -383.50264236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4317299E-02 (-0.5960378E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1489978 magnetization
Broyden mixing:
rms(total) = 0.54283E-02 rms(broyden)= 0.53922E-02
rms(prec ) = 0.68736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
5.0723 2.4377 2.4377 1.2879 1.2879 1.1155 1.0157 1.0157 0.7611 0.7611
0.8041 0.8041 0.6141 0.6141 0.5960 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20133.68730973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14291790
PAW double counting = 18908.89585454 -18764.42823181
entropy T*S EENTRO = 0.04955330
eigenvalues EBANDS = -2139.30844533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49057809 eV
energy without entropy = -383.54013139 energy(sigma->0) = -383.50709586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5957974E-02 (-0.3946122E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1486250 magnetization
Broyden mixing:
rms(total) = 0.69436E-02 rms(broyden)= 0.69337E-02
rms(prec ) = 0.80365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
5.8675 2.7393 2.5105 1.5684 1.5684 0.7651 0.7651 1.0872 0.9997 0.9997
0.9708 0.6197 0.6197 0.6985 0.6985 0.6453 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20136.10203735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14979472
PAW double counting = 18909.80821133 -18765.34079602
entropy T*S EENTRO = 0.04915121
eigenvalues EBANDS = -2136.90594298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49653607 eV
energy without entropy = -383.54568728 energy(sigma->0) = -383.51291980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5604333E-02 (-0.3696040E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1485856 magnetization
Broyden mixing:
rms(total) = 0.27607E-02 rms(broyden)= 0.27380E-02
rms(prec ) = 0.32985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
6.7891 3.0328 2.3476 1.4552 1.4552 1.2688 1.0803 1.0803 0.7640 0.7640
0.9267 0.8253 0.8253 0.6235 0.6235 0.6165 0.6165 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20137.42426931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14609163
PAW double counting = 18912.46061376 -18767.99306482
entropy T*S EENTRO = 0.04962638
eigenvalues EBANDS = -2135.58622108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50214040 eV
energy without entropy = -383.55176678 energy(sigma->0) = -383.51868253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2074137E-02 (-0.1215775E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1486735 magnetization
Broyden mixing:
rms(total) = 0.24732E-02 rms(broyden)= 0.24598E-02
rms(prec ) = 0.28469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
6.9066 3.0373 2.2790 1.6254 1.6254 1.2292 1.2292 1.0792 1.0792 0.7642
0.7642 0.8590 0.8590 0.6206 0.6206 0.6179 0.6118 0.6118 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.03677811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14385435
PAW double counting = 18911.49433006 -18767.02596421
entropy T*S EENTRO = 0.04964355
eigenvalues EBANDS = -2134.97438321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50421454 eV
energy without entropy = -383.55385809 energy(sigma->0) = -383.52076239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1969137E-02 (-0.7180496E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1486204 magnetization
Broyden mixing:
rms(total) = 0.18013E-02 rms(broyden)= 0.17996E-02
rms(prec ) = 0.20914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
7.5839 3.8989 2.3798 2.3798 1.4752 1.4752 1.2614 1.2614 0.7630 0.7630
0.8693 0.8693 0.9605 0.9605 0.6235 0.6235 0.6333 0.6333 0.6368 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.19040266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14072247
PAW double counting = 18911.41064544 -18766.94221053
entropy T*S EENTRO = 0.04960082
eigenvalues EBANDS = -2134.81962225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50618367 eV
energy without entropy = -383.55578450 energy(sigma->0) = -383.52271728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2149811E-02 (-0.1563629E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1486015 magnetization
Broyden mixing:
rms(total) = 0.25510E-02 rms(broyden)= 0.25470E-02
rms(prec ) = 0.28937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
7.9498 4.3673 2.4593 2.4593 1.5828 1.5828 1.1720 1.1720 0.7634 0.7634
0.9132 0.9132 0.9988 0.6252 0.6252 0.8227 0.8227 0.7725 0.6422 0.6422
0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.43622425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13636920
PAW double counting = 18912.91477266 -18768.44649237
entropy T*S EENTRO = 0.04967628
eigenvalues EBANDS = -2134.57151803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50833349 eV
energy without entropy = -383.55800976 energy(sigma->0) = -383.52489224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3750080E-03 (-0.2657959E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1485337 magnetization
Broyden mixing:
rms(total) = 0.95814E-03 rms(broyden)= 0.95231E-03
rms(prec ) = 0.10754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
8.1865 4.5724 2.4875 2.4875 1.7266 1.7266 1.1293 1.1293 1.0066 1.0066
0.7635 0.7635 1.0033 1.0033 0.8103 0.8103 0.6251 0.6251 0.7024 0.6346
0.6346 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.49049267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13595405
PAW double counting = 18912.89392984 -18768.42570432
entropy T*S EENTRO = 0.04960626
eigenvalues EBANDS = -2134.51708468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50870849 eV
energy without entropy = -383.55831476 energy(sigma->0) = -383.52524392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2212307E-03 (-0.1597857E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1485078 magnetization
Broyden mixing:
rms(total) = 0.11798E-02 rms(broyden)= 0.11733E-02
rms(prec ) = 0.13080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
8.2824 4.8853 2.4881 2.4881 1.9461 1.9461 1.2164 1.2164 1.0711 1.0711
1.0761 1.0761 0.7637 0.7637 0.7771 0.7771 0.6246 0.6246 0.8060 0.6774
0.6343 0.6343 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.50271562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13544617
PAW double counting = 18912.75314399 -18768.28487751
entropy T*S EENTRO = 0.04958146
eigenvalues EBANDS = -2134.50459125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50892972 eV
energy without entropy = -383.55851119 energy(sigma->0) = -383.52545688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2060940E-03 (-0.6837980E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1484971 magnetization
Broyden mixing:
rms(total) = 0.10216E-02 rms(broyden)= 0.10213E-02
rms(prec ) = 0.11350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
8.4656 5.3382 2.6161 2.6161 2.1338 2.1338 1.2548 1.2548 1.0826 1.0826
0.7638 0.7638 1.0912 1.0912 0.8197 0.8197 0.6247 0.6247 0.9035 0.8128
0.6887 0.6366 0.6366 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.51511148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13532254
PAW double counting = 18912.70394501 -18768.23567177
entropy T*S EENTRO = 0.04956725
eigenvalues EBANDS = -2134.49227040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50913582 eV
energy without entropy = -383.55870307 energy(sigma->0) = -383.52565823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1155308E-03 (-0.8781357E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1485340 magnetization
Broyden mixing:
rms(total) = 0.52517E-03 rms(broyden)= 0.51768E-03
rms(prec ) = 0.58310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
8.4992 5.5153 2.7130 2.7130 2.1355 2.1355 1.3099 1.3099 1.0522 1.0522
0.7638 0.7638 1.1076 1.1076 0.8003 0.8003 0.9598 0.6245 0.6245 0.8640
0.6468 0.6468 0.6681 0.6681 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.52578684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13514742
PAW double counting = 18912.74327825 -18768.27492571
entropy T*S EENTRO = 0.04957907
eigenvalues EBANDS = -2134.48162657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50925135 eV
energy without entropy = -383.55883042 energy(sigma->0) = -383.52577771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3559496E-04 (-0.2639265E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1485423 magnetization
Broyden mixing:
rms(total) = 0.64778E-03 rms(broyden)= 0.64724E-03
rms(prec ) = 0.71802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
8.5318 5.6284 3.0575 2.6410 1.8633 1.8633 1.8267 1.2534 1.2534 0.9427
0.9427 0.7639 0.7639 1.0122 1.0122 1.0325 1.0325 0.8205 0.8205 0.6247
0.6247 0.7100 0.7100 0.6363 0.6363 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.53217845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13517727
PAW double counting = 18912.69534860 -18768.22700522
entropy T*S EENTRO = 0.04957568
eigenvalues EBANDS = -2134.47528786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50928694 eV
energy without entropy = -383.55886262 energy(sigma->0) = -383.52581217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2080942E-04 (-0.1034353E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1485317 magnetization
Broyden mixing:
rms(total) = 0.43115E-03 rms(broyden)= 0.43085E-03
rms(prec ) = 0.47480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.6420 6.1301 3.6040 2.6383 2.1697 1.9750 1.9750 1.0838 1.0838 1.1240
1.1240 0.7638 0.7638 1.1337 1.0304 1.0304 1.0279 1.0279 0.8267 0.8267
0.6247 0.6247 0.7128 0.7128 0.6388 0.6388 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.53963741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13530071
PAW double counting = 18912.58234245 -18768.11401927
entropy T*S EENTRO = 0.04956804
eigenvalues EBANDS = -2134.46794530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50930775 eV
energy without entropy = -383.55887580 energy(sigma->0) = -383.52583043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3272646E-04 (-0.1703858E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1485154 magnetization
Broyden mixing:
rms(total) = 0.21476E-03 rms(broyden)= 0.21139E-03
rms(prec ) = 0.23648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
8.6511 6.3138 3.7659 2.6404 2.3898 1.8563 1.8563 1.2846 1.2846 0.9950
0.9950 0.7639 0.7639 1.0660 1.0660 1.1139 1.1139 0.8181 0.8181 0.6247
0.6247 0.3265 0.9730 0.6383 0.6383 0.8045 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.54740345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13534408
PAW double counting = 18912.56891846 -18768.10064547
entropy T*S EENTRO = 0.04957151
eigenvalues EBANDS = -2134.46020864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50934048 eV
energy without entropy = -383.55891199 energy(sigma->0) = -383.52586431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5646141E-05 (-0.4542963E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1485154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13782.60337743
-Hartree energ DENC = -20138.54840819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13532571
PAW double counting = 18912.58104594 -18768.11277003
entropy T*S EENTRO = 0.04957352
eigenvalues EBANDS = -2134.45919611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50934613 eV
energy without entropy = -383.55891965 energy(sigma->0) = -383.52587063
--------------------------------------------------------------------------------------------------------
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 -57.5852 2 -57.4223 3 -57.9720 4 -57.6589 5 -57.5873
6 -58.0317 7 -93.0780 8 -93.5214 9 -93.0652 10 -92.7959
11 -92.7919 12 -93.1991 13 -93.5777 14 -93.1419 15 -92.8382
16 -92.8087 17 -79.3841 18 -79.7425 19 -80.4332 20 -80.2400
21 -79.5168 22 -79.8132 23 -80.4974 24 -80.2790 25 -72.0018
26 -72.2362 27 -72.2759 28 -71.9434 29 -72.1674 30 -72.3634
31 -41.7033 32 -41.6131 33 -43.4451 34 -41.2135 35 -41.1731
36 -41.2703 37 -41.7833 38 -41.8140 39 -41.7458 40 -44.7710
41 -44.7224 42 -39.7686 43 -39.7403 44 -39.7103 45 -39.7740
46 -39.7171 47 -39.7875 48 -42.9031 49 -42.9524 50 -42.9983
51 -42.9553 52 -41.7687 53 -41.6820 54 -43.5529 55 -41.3776
56 -41.3149 57 -41.4528 58 -41.8233 59 -41.8675 60 -41.8050
61 -44.8099 62 -44.6983 63 -39.9091 64 -39.8336 65 -39.8409
66 -39.8582 67 -39.7551 68 -39.8283 69 -42.9283 70 -42.9046
71 -43.0519 72 -43.1180
E-fermi : -5.2062 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0541 2.00000
2 -25.0080 2.00000
3 -24.4842 2.00000
4 -24.4667 2.00000
5 -24.1622 2.00000
6 -24.0843 2.00000
7 -23.6487 2.00000
8 -23.5580 2.00000
9 -20.5397 2.00000
10 -20.5311 2.00000
11 -20.3469 2.00000
12 -20.3345 2.00000
13 -19.5743 2.00000
14 -19.5489 2.00000
15 -17.2980 2.00000
16 -17.2395 2.00000
17 -16.8014 2.00000
18 -16.7089 2.00000
19 -16.4018 2.00000
20 -16.2787 2.00000
21 -13.7086 2.00000
22 -13.6027 2.00000
23 -13.3657 2.00000
24 -13.2583 2.00000
25 -12.8202 2.00000
26 -12.7654 2.00000
27 -12.5382 2.00000
28 -12.5091 2.00000
29 -12.2815 2.00000
30 -12.1645 2.00000
31 -11.7186 2.00000
32 -11.6427 2.00000
33 -11.4853 2.00000
34 -11.3664 2.00000
35 -11.3148 2.00000
36 -11.3124 2.00000
37 -10.5602 2.00000
38 -10.5335 2.00000
39 -10.2571 2.00000
40 -10.1854 2.00000
41 -10.0041 2.00000
42 -9.9366 2.00000
43 -9.8416 2.00000
44 -9.7960 2.00000
45 -9.6620 2.00000
46 -9.6348 2.00000
47 -9.5684 2.00000
48 -9.5169 2.00000
49 -9.4721 2.00000
50 -9.3806 2.00000
51 -9.2664 2.00000
52 -9.1687 2.00000
53 -9.1580 2.00000
54 -9.0953 2.00000
55 -9.0782 2.00000
56 -8.9606 2.00000
57 -8.7931 2.00000
58 -8.7295 2.00000
59 -8.6512 2.00000
60 -8.6255 2.00000
61 -8.4894 2.00000
62 -8.4656 2.00000
63 -8.2455 2.00000
64 -8.2061 2.00000
65 -8.0807 2.00000
66 -8.0759 2.00000
67 -7.9286 2.00000
68 -7.9238 2.00000
69 -7.8379 2.00000
70 -7.8082 2.00000
71 -7.5496 2.00000
72 -7.4696 2.00000
73 -7.4526 2.00000
74 -7.3549 2.00000
75 -7.2075 2.00000
76 -7.1028 2.00000
77 -7.0675 2.00000
78 -7.0397 2.00000
79 -6.8833 2.00000
80 -6.8572 2.00000
81 -6.7758 2.00000
82 -6.7427 2.00000
83 -6.7034 2.00000
84 -6.5849 2.00000
85 -6.1049 2.00000
86 -6.0493 2.00000
87 -5.9747 2.00000
88 -5.9138 2.00001
89 -5.4118 2.05565
90 -5.4093 2.05331
91 -5.3649 1.97689
92 -5.3446 1.91414
93 -0.8378 -0.00000
94 -0.7645 -0.00000
95 -0.3765 -0.00000
96 -0.3503 -0.00000
97 -0.2093 -0.00000
98 -0.1165 -0.00000
99 -0.0645 -0.00000
100 -0.0400 -0.00000
101 0.1430 0.00000
102 0.2380 0.00000
103 0.2845 0.00000
104 0.3306 0.00000
105 0.3726 0.00000
106 0.4028 0.00000
107 0.5105 0.00000
108 0.5218 0.00000
109 0.5412 0.00000
110 0.5972 0.00000
111 0.6319 0.00000
112 0.6543 0.00000
113 0.6701 0.00000
114 0.6928 0.00000
115 0.7446 0.00000
116 0.7546 0.00000
117 0.8005 0.00000
118 0.8123 0.00000
119 0.8268 0.00000
120 0.8380 0.00000
121 0.9006 0.00000
122 0.9145 0.00000
123 0.9225 0.00000
124 1.0297 0.00000
125 1.0441 0.00000
126 1.0781 0.00000
127 1.0934 0.00000
128 1.1129 0.00000
129 1.1397 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.106 0.203 -0.044 0.016 0.032 -0.007
-3.074 1.331 -0.080 -0.160 0.039 -0.009 -0.018 0.004
0.106 -0.080 1.590 0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.044 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5049.61683 3574.03589 5158.93790 603.61224 -445.36821 1353.68882
Hartree 7052.50313 5698.19109 7387.87353 503.07062 -373.84111 1314.15909
E(xc) -723.82428 -724.00700 -723.83729 0.28087 -0.29584 -0.12537
Local -14095.23165-11259.72652-14513.81360 -1099.09811 797.22521 -2670.44563
n-local -65.55045 -63.03405 -64.75839 0.07969 -0.26794 -1.36585
augment 11.04123 10.16983 10.08125 -0.31128 1.47490 -0.01650
Kinetic 2747.21456 2740.41566 2721.61935 -7.61902 20.64298 4.18800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4678844 -11.1923608 -11.1345094 0.0150070 -0.4300154 0.0825736
in kB -2.0415094 -1.9924608 -1.9821621 0.0026715 -0.0765512 0.0146997
external PRESSURE = -2.0053774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.910E+02 -.318E+02 -.106E+03 -.899E+02 0.303E+02 0.103E+03 -.114E+01 0.142E+01 0.333E+01 -.518E-03 0.437E-04 0.586E-06
0.529E+02 0.182E+03 0.253E+02 -.526E+02 -.179E+03 -.250E+02 -.300E+00 -.305E+01 -.313E+00 -.376E-03 -.407E-03 -.347E-03
0.150E+03 0.112E+03 0.244E+02 -.148E+03 -.109E+03 -.241E+02 -.174E+01 -.253E+01 -.269E+00 -.341E-03 -.398E-04 -.381E-04
-.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.275E+01 -.191E+00 0.253E+01 0.177E-03 -.417E-03 0.825E-04
0.868E+02 -.525E+02 -.861E+02 -.839E+02 0.519E+02 0.849E+02 -.292E+01 0.576E+00 0.122E+01 0.999E-03 -.507E-03 0.452E-03
0.576E+02 -.146E+03 -.600E+02 -.554E+02 0.144E+03 0.586E+02 -.217E+01 0.170E+01 0.144E+01 0.253E-03 0.246E-04 0.193E-03
0.779E+02 0.534E+02 -.273E+01 -.802E+02 -.554E+02 0.114E+01 0.225E+01 0.188E+01 0.156E+01 -.552E-03 -.711E-04 -.397E-03
0.111E+03 0.222E+02 -.199E+02 -.112E+03 -.251E+02 0.217E+02 0.159E+00 0.294E+01 -.178E+01 -.325E-03 -.206E-04 -.945E-05
-.307E+02 -.160E+03 0.257E+02 0.324E+02 0.163E+03 -.268E+02 -.169E+01 -.244E+01 0.112E+01 -.992E-03 0.745E-03 -.623E-03
-.601E+02 0.938E+02 0.725E+02 0.617E+02 -.949E+02 -.736E+02 -.157E+01 0.104E+01 0.106E+01 0.983E-03 -.151E-02 -.479E-03
0.899E+01 0.161E+03 -.743E+02 -.919E+01 -.163E+03 0.756E+02 0.200E+00 0.211E+01 -.122E+01 0.353E-03 -.151E-02 -.349E-04
-.228E+02 -.489E+02 -.489E+02 0.211E+02 0.516E+02 0.491E+02 0.165E+01 -.267E+01 -.164E+00 0.605E-03 -.932E-03 0.193E-03
-.346E+02 -.867E+02 -.558E+02 0.325E+02 0.863E+02 0.583E+02 0.208E+01 0.482E+00 -.249E+01 0.149E-03 -.213E-03 0.826E-04
-.201E+03 0.100E+03 0.488E+02 0.203E+03 -.103E+03 -.504E+02 -.199E+01 0.230E+01 0.161E+01 -.125E-02 -.175E-02 0.267E-03
0.590E+02 0.940E+02 0.859E+02 -.609E+02 -.943E+02 -.876E+02 0.181E+01 0.407E+00 0.179E+01 0.245E-02 -.887E-03 0.786E-03
0.820E+02 0.109E+03 -.971E+02 -.834E+02 -.109E+03 0.990E+02 0.147E+01 0.231E+00 -.189E+01 0.147E-02 -.183E-03 -.150E-02
-.920E+02 -.574E+02 0.262E+03 0.127E+03 0.525E+02 -.274E+03 -.354E+02 0.484E+01 0.114E+02 -.442E-03 -.631E-04 -.723E-03
0.637E+02 -.543E+02 -.982E+02 -.703E+02 0.510E+02 0.115E+03 0.658E+01 0.323E+01 -.169E+02 -.161E-02 0.244E-03 -.777E-03
0.591E+02 -.110E+03 0.243E+03 -.254E+02 0.101E+03 -.242E+03 -.337E+02 0.959E+01 -.971E+00 -.442E-03 -.224E-04 -.291E-03
0.225E+03 -.229E+03 -.564E+02 -.208E+03 0.263E+03 0.494E+02 -.163E+02 -.337E+02 0.688E+01 -.505E-03 -.850E-04 0.141E-03
-.187E+02 0.255E+02 0.287E+03 0.335E+01 -.544E+02 -.305E+03 0.154E+02 0.289E+02 0.183E+02 0.943E-03 -.939E-03 0.904E-04
-.196E+03 0.449E+02 -.861E+02 0.202E+03 -.429E+02 0.101E+03 -.615E+01 -.202E+01 -.148E+02 -.807E-04 -.237E-02 0.875E-04
-.865E+02 -.110E+03 0.250E+03 0.780E+02 0.761E+02 -.255E+03 0.846E+01 0.336E+02 0.564E+01 0.391E-03 -.197E-03 -.134E-03
-.300E+03 -.175E+03 -.276E+02 0.326E+03 0.162E+03 0.308E+01 -.260E+02 0.123E+02 0.246E+02 -.105E-03 -.116E-03 0.149E-03
-.184E+02 0.448E+02 -.815E+01 0.185E+02 -.462E+02 0.877E+01 -.107E+00 0.131E+01 -.589E+00 -.399E-03 -.849E-03 -.578E-03
0.906E+02 0.422E+02 -.200E+03 -.894E+02 -.579E+02 0.203E+03 -.130E+01 0.157E+02 -.367E+01 -.269E-03 0.201E-03 0.729E-03
-.132E+02 -.119E+03 0.594E+02 -.129E+00 0.118E+03 -.635E+02 0.133E+02 0.337E+00 0.440E+01 0.230E-02 0.130E-03 0.182E-03
-.294E+02 0.122E+03 0.938E+00 0.284E+02 -.123E+03 -.636E+00 0.102E+01 0.492E+00 -.310E+00 0.107E-02 -.159E-02 -.435E-03
-.588E+02 0.768E+02 -.208E+03 0.452E+02 -.823E+02 0.215E+03 0.136E+02 0.545E+01 -.663E+01 -.433E-04 -.496E-03 -.127E-02
-.680E+02 0.179E+03 0.978E+02 0.546E+02 -.179E+03 -.103E+03 0.135E+02 0.468E+00 0.512E+01 -.160E-03 0.639E-03 0.501E-03
0.426E+02 0.268E+02 -.722E+02 -.442E+02 -.295E+02 0.765E+02 0.165E+01 0.262E+01 -.424E+01 -.144E-03 0.767E-05 0.278E-04
0.714E+01 -.740E+02 -.421E+02 -.599E+01 0.789E+02 0.438E+02 -.114E+01 -.486E+01 -.174E+01 -.126E-03 0.378E-04 0.159E-04
0.437E+02 -.496E+02 0.758E+02 -.499E+02 0.533E+02 -.797E+02 0.609E+01 -.367E+01 0.382E+01 -.239E-04 -.133E-04 -.794E-04
0.255E+02 0.628E+02 -.497E+02 -.263E+02 -.651E+02 0.545E+02 0.739E+00 0.230E+01 -.481E+01 -.111E-03 -.118E-03 -.492E-04
-.374E+02 0.601E+02 0.333E+02 0.420E+02 -.620E+02 -.352E+02 -.464E+01 0.192E+01 0.196E+01 -.546E-04 -.138E-03 -.117E-03
0.484E+02 0.580E+02 0.409E+02 -.523E+02 -.597E+02 -.442E+02 0.386E+01 0.169E+01 0.328E+01 -.629E-04 -.832E-04 -.715E-04
0.708E+02 0.137E+02 0.470E+02 -.747E+02 -.131E+02 -.507E+02 0.387E+01 -.607E+00 0.369E+01 -.924E-04 -.272E-05 -.334E-04
0.559E+02 0.401E+02 -.476E+02 -.582E+02 -.418E+02 0.521E+02 0.232E+01 0.175E+01 -.451E+01 -.992E-04 -.116E-04 0.401E-04
0.248E+01 0.681E+02 0.275E+02 0.733E+00 -.721E+02 -.292E+02 -.319E+01 0.399E+01 0.175E+01 -.555E-04 -.397E-04 -.342E-04
0.636E+02 -.618E+02 0.919E+02 -.682E+02 0.660E+02 -.975E+02 0.461E+01 -.416E+01 0.557E+01 -.794E-04 0.153E-04 -.745E-04
0.113E+03 0.168E+01 -.434E+02 -.120E+03 -.373E+01 0.467E+02 0.749E+01 0.203E+01 -.322E+01 -.121E-03 -.177E-04 0.522E-04
-.140E+02 -.348E+02 0.478E+02 0.151E+02 0.357E+02 -.507E+02 -.104E+01 -.898E+00 0.284E+01 -.122E-03 0.142E-03 -.316E-03
0.685E+01 -.624E+02 -.270E+02 -.696E+01 0.649E+02 0.289E+02 0.100E+00 -.245E+01 -.189E+01 -.153E-03 0.309E-03 0.446E-04
-.166E+02 0.414E+02 -.824E+01 0.181E+02 -.436E+02 0.983E+01 -.147E+01 0.218E+01 -.157E+01 0.487E-03 -.460E-03 0.138E-03
-.872E+01 0.224E+02 0.553E+02 0.882E+01 -.231E+02 -.583E+02 -.943E-01 0.723E+00 0.301E+01 0.192E-03 -.293E-03 -.408E-03
0.243E+02 0.595E+02 -.114E+01 -.262E+02 -.615E+02 -.104E+00 0.192E+01 0.204E+01 0.126E+01 -.981E-04 -.371E-03 -.125E-03
-.185E+02 0.434E+02 -.307E+02 0.209E+02 -.448E+02 0.319E+02 -.244E+01 0.146E+01 -.123E+01 0.312E-03 -.354E-03 0.164E-03
0.849E+02 -.182E+02 -.248E+02 -.916E+02 0.203E+02 0.236E+02 0.670E+01 -.215E+01 0.122E+01 -.707E-03 0.206E-03 0.202E-04
-.185E+02 -.446E+02 -.776E+02 0.218E+02 0.490E+02 0.823E+02 -.328E+01 -.435E+01 -.470E+01 0.280E-03 0.407E-03 0.582E-03
-.448E+02 -.392E+02 0.675E+02 0.498E+02 0.415E+02 -.728E+02 -.480E+01 -.227E+01 0.505E+01 0.762E-03 0.261E-03 -.546E-03
-.534E+01 -.542E+02 -.591E+02 0.645E+01 0.574E+02 0.653E+02 -.115E+01 -.324E+01 -.623E+01 0.409E-03 0.403E-03 0.692E-03
-.199E+02 -.102E+02 -.855E+02 0.194E+02 0.103E+02 0.907E+02 0.491E+00 -.104E+00 -.524E+01 0.310E-04 -.858E-04 0.254E-04
-.926E+02 0.159E+02 -.714E+01 0.975E+02 -.177E+02 0.624E+01 -.489E+01 0.178E+01 0.918E+00 -.119E-04 -.112E-03 0.489E-05
-.350E+02 -.620E+02 0.746E+02 0.380E+02 0.688E+02 -.776E+02 -.300E+01 -.682E+01 0.297E+01 0.115E-03 -.942E-04 -.179E-04
0.168E+02 -.400E+01 -.799E+02 -.169E+02 0.308E+01 0.852E+02 0.115E+00 0.923E+00 -.529E+01 0.188E-03 -.141E-03 0.105E-03
0.461E+02 0.258E+02 0.703E+01 -.493E+02 -.295E+02 -.934E+01 0.323E+01 0.367E+01 0.229E+01 0.381E-03 -.192E-03 0.178E-03
0.426E+02 -.630E+02 -.858E+01 -.447E+02 0.678E+02 0.772E+01 0.218E+01 -.478E+01 0.844E+00 0.205E-03 0.398E-05 0.119E-03
0.119E+02 -.814E+02 0.138E+02 -.121E+02 0.864E+02 -.159E+02 0.186E+00 -.496E+01 0.208E+01 0.525E-04 0.382E-04 0.237E-04
0.428E+01 -.348E+02 -.733E+02 -.398E+01 0.354E+02 0.787E+02 -.302E+00 -.544E+00 -.532E+01 0.559E-04 0.458E-05 0.973E-04
0.628E+02 -.137E+02 -.839E+00 -.676E+02 0.114E+02 -.200E+00 0.478E+01 0.231E+01 0.101E+01 0.603E-04 0.124E-05 0.453E-04
-.329E+02 -.887E+02 0.868E+02 0.347E+02 0.950E+02 -.918E+02 -.183E+01 -.632E+01 0.504E+01 0.559E-04 0.305E-05 -.633E-04
-.362E+02 -.879E+02 -.733E+02 0.366E+02 0.936E+02 0.791E+02 -.330E+00 -.581E+01 -.585E+01 -.571E-05 0.397E-04 0.899E-04
-.454E+02 0.149E+02 0.508E+02 0.462E+02 -.151E+02 -.538E+02 -.725E+00 0.163E+00 0.298E+01 -.173E-03 -.340E-03 0.220E-03
-.699E+02 0.257E+02 -.192E+02 0.723E+02 -.266E+02 0.209E+02 -.242E+01 0.867E+00 -.169E+01 -.331E-03 -.179E-03 -.103E-03
0.384E+02 0.420E+02 -.573E+00 -.410E+02 -.433E+02 0.154E+01 0.262E+01 0.131E+01 -.986E+00 0.678E-03 0.183E-04 -.332E-04
0.803E+01 0.232E+00 0.514E+02 -.857E+01 0.160E+01 -.539E+02 0.544E+00 -.180E+01 0.250E+01 0.424E-03 -.409E-03 0.361E-03
0.398E+02 -.295E+01 -.262E+02 -.421E+02 0.492E+01 0.264E+02 0.236E+01 -.197E+01 -.216E+00 0.487E-03 -.243E-03 -.835E-04
0.187E+02 0.566E+02 -.243E+02 -.197E+02 -.595E+02 0.247E+02 0.105E+01 0.289E+01 -.372E+00 0.347E-03 0.193E-03 -.271E-03
-.268E+02 -.585E+02 -.533E+02 0.281E+02 0.655E+02 0.549E+02 -.131E+01 -.693E+01 -.151E+01 -.991E-05 -.262E-03 -.227E-03
-.751E+02 0.562E+02 -.445E+02 0.807E+02 -.602E+02 0.460E+02 -.568E+01 0.405E+01 -.147E+01 -.157E-03 0.565E-04 -.289E-03
-.685E+02 0.118E+02 0.656E+02 0.735E+02 -.104E+02 -.704E+02 -.505E+01 -.146E+01 0.486E+01 -.759E-03 -.113E-03 0.838E-03
-.334E+02 0.842E+02 -.317E+02 0.353E+02 -.898E+02 0.360E+02 -.189E+01 0.560E+01 -.420E+01 -.282E-03 0.982E-03 -.527E-03
-----------------------------------------------------------------------------------------------
0.422E+02 -.609E+02 -.326E+02 0.711E-14 -.227E-12 0.711E-13 -.422E+02 0.609E+02 0.326E+02 0.546E-02 -.141E-01 -.328E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08520 10.58373 4.57109 0.058035 -0.012783 0.028512
7.62482 7.96391 3.85708 0.002324 -0.021121 -0.007064
3.72126 9.16298 3.10630 -0.009859 -0.007524 -0.005809
19.73311 12.75415 7.60801 -0.006188 0.000701 -0.006494
16.83017 11.57455 7.63714 -0.003664 0.008773 0.006550
18.22733 15.48718 7.58790 0.004703 0.015485 0.005624
7.69740 9.82768 3.94655 -0.065931 -0.037932 -0.028086
4.67814 10.74890 3.36664 0.014596 0.053823 0.001934
10.44471 10.82361 5.09706 -0.003474 0.091992 -0.043435
13.12240 9.53412 5.11810 0.008909 -0.028406 -0.018251
10.87461 8.48709 6.96050 0.004792 -0.097998 0.083536
18.55035 11.46332 6.90481 -0.000951 0.009077 0.031240
19.66274 14.48343 6.92384 0.036840 0.018372 -0.002446
19.46215 8.41495 6.84998 0.017114 -0.015501 0.013884
17.50477 6.39351 5.77526 -0.078519 0.034055 0.112321
17.35261 7.27651 8.70270 0.084414 0.034095 0.039977
8.06118 10.46067 2.46312 0.044971 0.004114 0.025009
8.90901 10.23230 4.99453 -0.026684 -0.001035 0.034181
5.39870 11.26287 1.94291 0.016136 -0.012140 0.074542
3.62556 11.96819 3.80532 0.149198 0.017765 -0.098212
18.47820 11.61722 5.25999 -0.001980 0.060173 -0.047827
19.16171 9.97629 7.27372 -0.019155 -0.036938 0.008714
19.58503 14.24426 5.26819 -0.065435 0.025116 -0.025759
21.07742 15.33847 7.15904 -0.032106 0.024011 0.084140
11.49187 9.58053 5.73225 0.001388 -0.054719 0.026058
9.98586 9.22737 8.24404 -0.094230 -0.003625 -0.098911
13.80031 11.11702 5.21091 -0.074730 0.074092 0.307315
18.09702 7.37262 7.10803 -0.021857 -0.010049 -0.008380
18.39907 7.66884 10.01506 -0.009738 -0.113172 -0.059837
18.53986 5.13379 5.21249 0.071867 0.064516 -0.166691
5.73164 10.02568 5.45541 0.014689 -0.014738 -0.001751
6.32266 11.60287 4.92514 0.004895 0.009655 -0.014115
7.30702 10.90085 2.02004 -0.034291 -0.010136 -0.022977
7.46558 7.50287 4.84396 0.002332 0.021071 -0.012659
8.57485 7.57799 3.45632 -0.007343 -0.011329 0.003005
6.82072 7.62757 3.18381 0.012019 0.002778 0.013942
2.93013 9.29830 2.35416 -0.033787 -0.002188 -0.020825
3.24759 8.81799 4.03816 -0.007886 -0.007014 0.017420
4.37957 8.35594 2.75290 0.019852 -0.006954 -0.000040
4.84269 11.74041 1.30881 -0.033590 0.026052 -0.038701
2.77135 11.70632 4.17274 -0.151907 -0.027525 0.057841
10.94593 11.23801 3.75739 0.016438 -0.006180 -0.010669
10.39060 11.99930 6.01315 -0.010518 0.003782 0.014966
13.83039 8.46873 5.89297 0.005561 0.006190 0.023526
13.17466 9.19350 3.66784 0.005017 -0.011194 -0.057883
9.93508 7.50178 6.34568 0.026363 0.035889 0.014551
12.05986 7.79535 7.54985 -0.053696 0.041000 -0.021792
9.03443 9.54747 8.06346 0.074016 -0.032527 0.022684
10.45036 9.85436 8.89606 0.029549 0.022972 0.028211
14.47226 11.42381 4.51892 0.149580 0.041645 -0.177398
13.97486 11.57300 6.10720 -0.038990 -0.083726 -0.107601
19.62216 12.78553 8.70534 0.009683 0.008929 0.004275
20.75538 12.38623 7.40636 -0.005196 -0.026132 0.020719
18.85163 12.45869 4.92105 -0.004517 -0.038248 0.020787
16.81831 11.39016 8.72220 0.040752 0.000710 -0.005708
16.17246 10.82691 7.16644 0.032594 -0.001555 -0.013278
16.38738 12.56754 7.45986 0.015486 -0.000470 -0.006994
18.20017 16.49957 7.15774 0.000418 0.006995 -0.030316
18.30483 15.59442 8.68134 0.002162 0.001351 0.023464
17.25989 15.00768 7.37930 -0.001235 -0.019565 -0.030397
19.79931 14.99965 4.69712 0.001327 -0.023371 0.013320
21.08736 16.01548 7.85496 -0.005456 -0.065221 -0.053953
19.80857 8.31284 5.39893 0.006281 0.016976 0.000796
20.63593 7.99323 7.67236 -0.038040 0.020233 -0.013435
16.24552 5.76414 6.27417 0.029307 0.017730 -0.015035
17.26097 7.24947 4.58392 0.003698 0.036141 -0.028461
16.21750 8.23985 8.80339 -0.022303 0.005762 -0.010294
16.86480 5.87752 8.86995 0.007156 -0.014121 0.009679
18.59344 8.64551 10.21602 0.017354 0.049653 0.025115
19.21815 7.09557 10.21187 -0.051761 0.047444 -0.011808
19.26770 5.34530 4.53196 -0.045662 -0.018029 0.038823
18.81414 4.35861 5.80632 0.018866 -0.085952 0.086633
-----------------------------------------------------------------------------------
total drift: 0.020509 -0.034285 -0.020482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5093461259 eV
energy without entropy= -383.5589196476 energy(sigma->0) = -383.52587063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.492 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.317 1.948
9 0.677 0.964 0.268 1.909
10 0.679 0.986 0.240 1.904
11 0.679 0.979 0.234 1.892
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.273 1.910
15 0.678 0.982 0.236 1.897
16 0.680 0.978 0.235 1.893
17 1.243 2.950 0.010 4.204
18 1.235 2.973 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.011 4.200
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.942 0.010 4.197
25 0.974 2.197 0.006 3.176
26 0.964 2.231 0.014 3.209
27 0.963 2.238 0.014 3.215
28 0.975 2.193 0.006 3.174
29 0.962 2.238 0.014 3.214
30 0.964 2.236 0.014 3.213
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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 709.942
User time (sec): 635.761
System time (sec): 74.181
Elapsed time (sec): 711.418
Maximum memory used (kb): 1305580.
Average memory used (kb): N/A
Minor page faults: 387024
Major page faults: 0
Voluntary context switches: 12054