iterations/neb0_image01_iter52_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 08:59:28
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 1.11 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 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 0.637 0.507- 52 1.10 53 1.10 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 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 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 1.49 27 1.73 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 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 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 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
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)
0.202619810 0.529266430 0.305269730
0.254355860 0.398661840 0.257006100
0.124178730 0.458040840 0.206968330
0.657708130 0.637128570 0.507051640
0.561019150 0.578826500 0.508655740
0.607683090 0.773999610 0.506554980
0.256444630 0.491867120 0.263535150
0.155880690 0.537574470 0.224565340
0.348021040 0.541388320 0.339818160
0.437278610 0.476812200 0.340933520
0.362376460 0.424267640 0.464275670
0.618237310 0.572957870 0.459619420
0.655346580 0.723571640 0.461845660
0.648631640 0.420392900 0.456051510
0.583545650 0.319171990 0.385183310
0.578477870 0.364337500 0.580084780
0.268836010 0.524359020 0.165269620
0.296706050 0.511942190 0.333985300
0.180193530 0.563161150 0.129994150
0.120727860 0.598560300 0.252558100
0.616049600 0.580992360 0.349876350
0.638381180 0.498415720 0.484088360
0.652066390 0.712309740 0.351378150
0.702726420 0.765703950 0.477482520
0.382858140 0.478766680 0.381848330
0.332953350 0.461747270 0.549656000
0.459409390 0.556350070 0.347374770
0.603192630 0.368293900 0.473734040
0.613525060 0.383342240 0.667383490
0.618380480 0.256399320 0.347589490
0.190901260 0.500823310 0.363828220
0.210535550 0.580164810 0.329183240
0.243532360 0.545432870 0.134846520
0.249156980 0.375566610 0.322738810
0.286054620 0.379546870 0.230309390
0.227559090 0.381819500 0.212234620
0.097711700 0.464502960 0.156880890
0.108542980 0.440551370 0.269159780
0.146398950 0.417998760 0.183389820
0.161662810 0.586775760 0.087266450
0.092161550 0.585938370 0.277968140
0.364493640 0.561631430 0.250292460
0.346643130 0.600069310 0.400833840
0.461007580 0.424024910 0.392992850
0.439157300 0.459559030 0.244202440
0.330974810 0.375166980 0.423643270
0.401878010 0.389885900 0.503391210
0.301368720 0.478101420 0.538297420
0.348801870 0.492612430 0.593452890
0.482149090 0.571465510 0.300991990
0.465319130 0.578793390 0.406829840
0.653774610 0.638557290 0.580151210
0.691809240 0.618623590 0.494205310
0.628250030 0.623262520 0.327673620
0.560823800 0.569241080 0.580899780
0.538962740 0.541762620 0.477049750
0.546410300 0.628623610 0.497418350
0.606870310 0.824524780 0.477389260
0.609905110 0.779490820 0.579554140
0.575504950 0.749937430 0.491899160
0.659438490 0.749993230 0.313436610
0.703144110 0.800140630 0.522875560
0.660113320 0.415303260 0.359208860
0.687832770 0.399704740 0.510865980
0.541705260 0.287373860 0.418006650
0.575399550 0.361893760 0.305502840
0.540976540 0.413211710 0.586562210
0.561640080 0.294628580 0.591566170
0.620069750 0.432166410 0.681517850
0.640674510 0.354547580 0.680437920
0.642796610 0.267207240 0.302970410
0.627753300 0.218067510 0.388244750
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)
0.20261981 0.52926643 0.30526973
0.25435586 0.39866184 0.25700610
0.12417873 0.45804084 0.20696833
0.65770813 0.63712857 0.50705164
0.56101915 0.57882650 0.50865574
0.60768309 0.77399961 0.50655498
0.25644463 0.49186712 0.26353515
0.15588069 0.53757447 0.22456534
0.34802104 0.54138832 0.33981816
0.43727861 0.47681220 0.34093352
0.36237646 0.42426764 0.46427567
0.61823731 0.57295787 0.45961942
0.65534658 0.72357164 0.46184566
0.64863164 0.42039290 0.45605151
0.58354565 0.31917199 0.38518331
0.57847787 0.36433750 0.58008478
0.26883601 0.52435902 0.16526962
0.29670605 0.51194219 0.33398530
0.18019353 0.56316115 0.12999415
0.12072786 0.59856030 0.25255810
0.61604960 0.58099236 0.34987635
0.63838118 0.49841572 0.48408836
0.65206639 0.71230974 0.35137815
0.70272642 0.76570395 0.47748252
0.38285814 0.47876668 0.38184833
0.33295335 0.46174727 0.54965600
0.45940939 0.55635007 0.34737477
0.60319263 0.36829390 0.47373404
0.61352506 0.38334224 0.66738349
0.61838048 0.25639932 0.34758949
0.19090126 0.50082331 0.36382822
0.21053555 0.58016481 0.32918324
0.24353236 0.54543287 0.13484652
0.24915698 0.37556661 0.32273881
0.28605462 0.37954687 0.23030939
0.22755909 0.38181950 0.21223462
0.09771170 0.46450296 0.15688089
0.10854298 0.44055137 0.26915978
0.14639895 0.41799876 0.18338982
0.16166281 0.58677576 0.08726645
0.09216155 0.58593837 0.27796814
0.36449364 0.56163143 0.25029246
0.34664313 0.60006931 0.40083384
0.46100758 0.42402491 0.39299285
0.43915730 0.45955903 0.24420244
0.33097481 0.37516698 0.42364327
0.40187801 0.38988590 0.50339121
0.30136872 0.47810142 0.53829742
0.34880187 0.49261243 0.59345289
0.48214909 0.57146551 0.30099199
0.46531913 0.57879339 0.40682984
0.65377461 0.63855729 0.58015121
0.69180924 0.61862359 0.49420531
0.62825003 0.62326252 0.32767362
0.56082380 0.56924108 0.58089978
0.53896274 0.54176262 0.47704975
0.54641030 0.62862361 0.49741835
0.60687031 0.82452478 0.47738926
0.60990511 0.77949082 0.57955414
0.57550495 0.74993743 0.49189916
0.65943849 0.74999323 0.31343661
0.70314411 0.80014063 0.52287556
0.66011332 0.41530326 0.35920886
0.68783277 0.39970474 0.51086598
0.54170526 0.28737386 0.41800665
0.57539955 0.36189376 0.30550284
0.54097654 0.41321171 0.58656221
0.56164008 0.29462858 0.59156617
0.62006975 0.43216641 0.68151785
0.64067451 0.35454758 0.68043792
0.64279661 0.26720724 0.30297041
0.62775330 0.21806751 0.38824475
position of ions in cartesian coordinates (Angst):
6.07859430 10.58532860 4.57904595
7.63067580 7.97323680 3.85509150
3.72536190 9.16081680 3.10452495
19.73124390 12.74257140 7.60577460
16.83057450 11.57653000 7.62983610
18.23049270 15.47999220 7.59832470
7.69333890 9.83734240 3.95302725
4.67642070 10.75148940 3.36848010
10.44063120 10.82776640 5.09727240
13.11835830 9.53624400 5.11400280
10.87129380 8.48535280 6.96413505
18.54711930 11.45915740 6.89429130
19.66039740 14.47143280 6.92768490
19.45894920 8.40785800 6.84077265
17.50636950 6.38343980 5.77774965
17.35433610 7.28675000 8.70127170
8.06508030 10.48718040 2.47904430
8.90118150 10.23884380 5.00977950
5.40580590 11.26322300 1.94991225
3.62183580 11.97120600 3.78837150
18.48148800 11.61984720 5.24814525
19.15143540 9.96831440 7.26132540
19.56199170 14.24619480 5.27067225
21.08179260 15.31407900 7.16223780
11.48574420 9.57533360 5.72772495
9.98860050 9.23494540 8.24484000
13.78228170 11.12700140 5.21062155
18.09577890 7.36587800 7.10601060
18.40575180 7.66684480 10.01075235
18.55141440 5.12798640 5.21384235
5.72703780 10.01646620 5.45742330
6.31606650 11.60329620 4.93774860
7.30597080 10.90865740 2.02269780
7.47470940 7.51133220 4.84108215
8.58163860 7.59093740 3.45464085
6.82677270 7.63639000 3.18351930
2.93135100 9.29005920 2.35321335
3.25628940 8.81102740 4.03739670
4.39196850 8.35997520 2.75084730
4.84988430 11.73551520 1.30899675
2.76484650 11.71876740 4.16952210
10.93480920 11.23262860 3.75438690
10.39929390 12.00138620 6.01250760
13.83022740 8.48049820 5.89489275
13.17471900 9.19118060 3.66303660
9.92924430 7.50333960 6.35464905
12.05634030 7.79771800 7.55086815
9.04106160 9.56202840 8.07446130
10.46405610 9.85224860 8.90179335
14.46447270 11.42931020 4.51487985
13.95957390 11.57586780 6.10244760
19.61323830 12.77114580 8.70226815
20.75427720 12.37247180 7.41307965
18.84750090 12.46525040 4.91510430
16.82471400 11.38482160 8.71349670
16.16888220 10.83525240 7.15574625
16.39230900 12.57247220 7.46127525
18.20610930 16.49049560 7.16083890
18.29715330 15.58981640 8.69331210
17.26514850 14.99874860 7.37848740
19.78315470 14.99986460 4.70154915
21.09432330 16.00281260 7.84313340
19.80339960 8.30606520 5.38813290
20.63498310 7.99409480 7.66298970
16.25115780 5.74747720 6.27009975
17.26198650 7.23787520 4.58254260
16.22929620 8.26423420 8.79843315
16.84920240 5.89257160 8.87349255
18.60209250 8.64332820 10.22276775
19.22023530 7.09095160 10.20656880
19.28389830 5.34414480 4.54455615
18.83259900 4.36135020 5.82367125
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2379
Maximum index for augmentation-charges 1419 (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) : 0.1447193E+04 (-0.4419121E+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 = 13791.84019029
-Hartree energ DENC = -19310.76636196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70268057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02213875
eigenvalues EBANDS = -1103.45590767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19269216 eV
energy without entropy = 1447.17055342 energy(sigma->0) = 1447.18531258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219378E+04 (-0.1142303E+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 = 13791.84019029
-Hartree energ DENC = -19310.76636196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70268057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01767446
eigenvalues EBANDS = -2322.82981421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81432134 eV
energy without entropy = 227.79664687 energy(sigma->0) = 227.80842985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906642E+03 (-0.5872666E+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 = 13791.84019029
-Hartree energ DENC = -19310.76636196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70268057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02807334
eigenvalues EBANDS = -2913.50439631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84986190 eV
energy without entropy = -362.87793523 energy(sigma->0) = -362.85921968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7064797E+02 (-0.7037862E+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 = 13791.84019029
-Hartree energ DENC = -19310.76636196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70268057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903054
eigenvalues EBANDS = -2984.16332527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49783365 eV
energy without entropy = -433.53686419 energy(sigma->0) = -433.51084383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585336E+01 (-0.1582981E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2855679 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -19310.76636196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70268057
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929246
eigenvalues EBANDS = -2985.74892276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08316922 eV
energy without entropy = -435.12246168 energy(sigma->0) = -435.09626671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598736E+02 (-0.1480161E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3921241 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -19739.58348730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01963859
PAW double counting = 10120.73002851 -9975.23676374
entropy T*S EENTRO = 0.04636442
eigenvalues EBANDS = -2531.15348661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09581025 eV
energy without entropy = -389.14217466 energy(sigma->0) = -389.11126505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475911E+01 (-0.1334537E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0991244 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -19882.30316649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24414734
PAW double counting = 15012.91134037 -14868.13951630
entropy T*S EENTRO = 0.03020039
eigenvalues EBANDS = -2392.44480007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61989888 eV
energy without entropy = -385.65009927 energy(sigma->0) = -385.62996568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471100E+01 (-0.2115411E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1959395 magnetization
Broyden mixing:
rms(total) = 0.43037E+00 rms(broyden)= 0.43030E+00
rms(prec ) = 0.44983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.2784 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -19955.38478929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23356770
PAW double counting = 17228.71612962 -17084.15336042
entropy T*S EENTRO = 0.03866284
eigenvalues EBANDS = -2321.68090523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14879888 eV
energy without entropy = -384.18746173 energy(sigma->0) = -384.16168650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5464854E+00 (-0.1537282E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1676908 magnetization
Broyden mixing:
rms(total) = 0.13060E+00 rms(broyden)= 0.13045E+00
rms(prec ) = 0.14948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.2948 1.0777 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20038.34435411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44757550
PAW double counting = 18911.60211742 -18767.34789317
entropy T*S EENTRO = 0.02395243
eigenvalues EBANDS = -2242.06560744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60231348 eV
energy without entropy = -383.62626591 energy(sigma->0) = -383.61029763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6614103E-01 (-0.2839359E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1591655 magnetization
Broyden mixing:
rms(total) = 0.10551E+00 rms(broyden)= 0.10532E+00
rms(prec ) = 0.12229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.3104 1.0857 1.0321 0.7496 0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20054.88884672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87436897
PAW double counting = 18970.77163889 -18826.48700584
entropy T*S EENTRO = 0.03672854
eigenvalues EBANDS = -2225.92495218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53617245 eV
energy without entropy = -383.57290099 energy(sigma->0) = -383.54841530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2026550E-01 (-0.2755226E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1547627 magnetization
Broyden mixing:
rms(total) = 0.10048E+00 rms(broyden)= 0.10027E+00
rms(prec ) = 0.11823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.2519 1.0961 1.0961 1.3051 0.9243 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20063.24289938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06293457
PAW double counting = 18991.09107968 -18846.78334350
entropy T*S EENTRO = 0.04169035
eigenvalues EBANDS = -2217.76726456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51590695 eV
energy without entropy = -383.55759730 energy(sigma->0) = -383.52980373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1975516E-01 (-0.2720992E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1585318 magnetization
Broyden mixing:
rms(total) = 0.95544E-01 rms(broyden)= 0.95261E-01
rms(prec ) = 0.10908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.1039 1.8254 1.0639 1.0639 0.7242 0.7242 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20077.58755482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28001712
PAW double counting = 18973.78098516 -18829.41581904
entropy T*S EENTRO = 0.04430067
eigenvalues EBANDS = -2203.67997675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49615179 eV
energy without entropy = -383.54045245 energy(sigma->0) = -383.51091868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2022042E-01 (-0.1739016E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1542332 magnetization
Broyden mixing:
rms(total) = 0.68314E-01 rms(broyden)= 0.68014E-01
rms(prec ) = 0.81108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.1715 2.1715 1.0912 1.0912 0.7510 0.7510 0.4266 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20087.23459710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46031180
PAW double counting = 18966.39612937 -18822.00853924
entropy T*S EENTRO = 0.04636461
eigenvalues EBANDS = -2194.21749669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47593137 eV
energy without entropy = -383.52229597 energy(sigma->0) = -383.49138624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1248467E-01 (-0.2763887E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1524542 magnetization
Broyden mixing:
rms(total) = 0.40174E-01 rms(broyden)= 0.40038E-01
rms(prec ) = 0.50544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.6180 2.6180 1.0961 1.0961 0.8981 0.8981 0.8469 0.3927 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20100.23055468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67915050
PAW double counting = 18960.27269847 -18815.85554601
entropy T*S EENTRO = 0.04455470
eigenvalues EBANDS = -2181.45564555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46344669 eV
energy without entropy = -383.50800139 energy(sigma->0) = -383.47829826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2624741E-02 (-0.1728359E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1496084 magnetization
Broyden mixing:
rms(total) = 0.27920E-01 rms(broyden)= 0.27773E-01
rms(prec ) = 0.34743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.8066 2.6656 1.1309 1.1309 1.0399 0.8792 0.8792 0.5273 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20117.99642138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94028105
PAW double counting = 18939.36003328 -18794.90875464
entropy T*S EENTRO = 0.04583428
eigenvalues EBANDS = -2163.98369042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46082195 eV
energy without entropy = -383.50665623 energy(sigma->0) = -383.47610004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4422452E-02 (-0.7694739E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1487580 magnetization
Broyden mixing:
rms(total) = 0.19366E-01 rms(broyden)= 0.19333E-01
rms(prec ) = 0.25191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
3.2628 2.5504 1.1363 1.1363 0.9342 0.9342 0.9975 0.7208 0.7208 0.3998
0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20124.19868740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00603549
PAW double counting = 18927.53477069 -18783.07805097
entropy T*S EENTRO = 0.04769434
eigenvalues EBANDS = -2157.85890243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46524440 eV
energy without entropy = -383.51293874 energy(sigma->0) = -383.48114251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6564804E-02 (-0.2956531E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1481291 magnetization
Broyden mixing:
rms(total) = 0.16447E-01 rms(broyden)= 0.16411E-01
rms(prec ) = 0.20829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
3.4589 2.5306 0.9987 0.9987 1.2162 1.2162 1.1418 0.7638 0.7638 0.5522
0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20131.02280415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06119801
PAW double counting = 18912.30965158 -18767.84514134
entropy T*S EENTRO = 0.05021278
eigenvalues EBANDS = -2151.10682197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47180921 eV
energy without entropy = -383.52202199 energy(sigma->0) = -383.48854680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6983408E-02 (-0.3172928E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1474976 magnetization
Broyden mixing:
rms(total) = 0.10725E-01 rms(broyden)= 0.10711E-01
rms(prec ) = 0.14186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
3.7215 2.5403 1.4518 1.4518 1.0185 1.0185 0.9740 0.9740 0.7721 0.7721
0.5780 0.4069 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20135.72799561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09230494
PAW double counting = 18906.88637354 -18762.42171912
entropy T*S EENTRO = 0.05061149
eigenvalues EBANDS = -2146.44026374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47879261 eV
energy without entropy = -383.52940410 energy(sigma->0) = -383.49566311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7794632E-02 (-0.2993368E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1476678 magnetization
Broyden mixing:
rms(total) = 0.14117E-01 rms(broyden)= 0.14089E-01
rms(prec ) = 0.15929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
3.9223 2.4881 1.6219 0.9067 0.9067 1.1553 1.1553 0.9115 0.9115 0.8975
0.8975 0.5834 0.4073 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20139.88317395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11087788
PAW double counting = 18903.49392410 -18759.02774916
entropy T*S EENTRO = 0.04947111
eigenvalues EBANDS = -2142.31183312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48658725 eV
energy without entropy = -383.53605835 energy(sigma->0) = -383.50307761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7556138E-03 (-0.3288619E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1478643 magnetization
Broyden mixing:
rms(total) = 0.89440E-02 rms(broyden)= 0.89106E-02
rms(prec ) = 0.11262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
4.6101 2.5652 2.3141 1.0211 1.0211 1.1730 1.0885 1.0885 0.7601 0.7601
0.7710 0.7710 0.4084 0.4084 0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20140.87132938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12186133
PAW double counting = 18902.95903166 -18758.49203157
entropy T*S EENTRO = 0.05071944
eigenvalues EBANDS = -2141.33749022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48734286 eV
energy without entropy = -383.53806230 energy(sigma->0) = -383.50424934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8521952E-02 (-0.1182560E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1474897 magnetization
Broyden mixing:
rms(total) = 0.72196E-02 rms(broyden)= 0.72140E-02
rms(prec ) = 0.83839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
5.2966 2.6094 2.4071 1.1618 1.1618 1.2173 1.0276 1.0276 0.8935 0.8935
0.7242 0.7242 0.6587 0.5578 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20144.78743829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13358740
PAW double counting = 18903.00507509 -18758.53827117
entropy T*S EENTRO = 0.05010232
eigenvalues EBANDS = -2137.44081605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49586481 eV
energy without entropy = -383.54596713 energy(sigma->0) = -383.51256558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4235073E-02 (-0.4530781E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1474617 magnetization
Broyden mixing:
rms(total) = 0.41701E-02 rms(broyden)= 0.41579E-02
rms(prec ) = 0.49621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
5.7315 2.7060 2.4013 1.2641 1.2641 1.2449 1.0500 1.0500 0.9565 0.9565
0.7421 0.7421 0.7564 0.7564 0.4079 0.4079 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20146.24763602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13615181
PAW double counting = 18903.94879818 -18759.48124967
entropy T*S EENTRO = 0.04984683
eigenvalues EBANDS = -2135.98790690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50009988 eV
energy without entropy = -383.54994671 energy(sigma->0) = -383.51671549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5526471E-02 (-0.2846434E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1473338 magnetization
Broyden mixing:
rms(total) = 0.47422E-02 rms(broyden)= 0.47394E-02
rms(prec ) = 0.53263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
6.9448 3.2693 2.3675 1.9679 1.1541 1.1541 1.2351 1.2351 0.9049 0.9049
0.7245 0.7245 0.9305 0.7185 0.7185 0.4079 0.4079 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20147.25917981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13055583
PAW double counting = 18907.59319936 -18763.12512672
entropy T*S EENTRO = 0.04978861
eigenvalues EBANDS = -2134.97675951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50562636 eV
energy without entropy = -383.55541497 energy(sigma->0) = -383.52222256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3449406E-02 (-0.1829697E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1473536 magnetization
Broyden mixing:
rms(total) = 0.30521E-02 rms(broyden)= 0.30430E-02
rms(prec ) = 0.33902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
7.3241 3.2729 2.2216 2.2216 1.1938 1.1938 1.1803 1.1803 0.9100 0.9100
0.7422 0.7422 0.9511 0.7415 0.7415 0.4079 0.4079 0.5438 0.6653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.08643151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12712911
PAW double counting = 18909.94605299 -18765.47711458
entropy T*S EENTRO = 0.04982120
eigenvalues EBANDS = -2134.15042885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50907576 eV
energy without entropy = -383.55889696 energy(sigma->0) = -383.52568283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7772688E-03 (-0.5188577E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1473551 magnetization
Broyden mixing:
rms(total) = 0.14739E-02 rms(broyden)= 0.14654E-02
rms(prec ) = 0.17192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
7.3933 3.4129 2.2489 2.2489 1.2433 1.2433 1.2138 1.2138 0.8909 0.8909
0.9138 0.9138 0.7385 0.7385 0.8959 0.7088 0.7088 0.4079 0.4079 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.19572889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12638984
PAW double counting = 18909.23926705 -18764.76990512
entropy T*S EENTRO = 0.04998543
eigenvalues EBANDS = -2134.04175723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50985303 eV
energy without entropy = -383.55983846 energy(sigma->0) = -383.52651484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1078951E-02 (-0.4346998E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1472616 magnetization
Broyden mixing:
rms(total) = 0.11702E-02 rms(broyden)= 0.11668E-02
rms(prec ) = 0.13670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
7.8187 4.2307 2.4130 2.4130 1.5066 1.5066 1.1825 1.1825 1.0141 1.0141
0.9085 0.9085 0.7429 0.7429 0.8773 0.8773 0.7193 0.7193 0.4079 0.4079
0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.22541178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12430108
PAW double counting = 18909.75426478 -18765.28500425
entropy T*S EENTRO = 0.05000376
eigenvalues EBANDS = -2134.01098146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51093198 eV
energy without entropy = -383.56093574 energy(sigma->0) = -383.52759990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1230750E-02 (-0.7025594E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1472190 magnetization
Broyden mixing:
rms(total) = 0.10362E-02 rms(broyden)= 0.10357E-02
rms(prec ) = 0.11419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
7.9931 4.5699 2.4874 2.4874 1.6775 1.6775 1.0963 1.0963 0.8984 0.8984
0.9543 0.9543 1.0643 0.7378 0.7378 0.8792 0.8792 0.4079 0.4079 0.7339
0.7339 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.30399341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12133514
PAW double counting = 18909.83391581 -18765.36462399
entropy T*S EENTRO = 0.05002342
eigenvalues EBANDS = -2133.93071559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51216273 eV
energy without entropy = -383.56218615 energy(sigma->0) = -383.52883721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2398307E-03 (-0.8020844E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1472090 magnetization
Broyden mixing:
rms(total) = 0.53301E-03 rms(broyden)= 0.52894E-03
rms(prec ) = 0.60625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
8.1237 4.9601 2.5753 2.5753 1.3998 1.3998 1.4087 1.4087 1.1538 0.9665
0.9665 0.9954 0.9954 0.7394 0.7394 0.8970 0.8970 0.8621 0.4079 0.4079
0.7147 0.7147 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.34941156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12122642
PAW double counting = 18909.52847919 -18765.05922876
entropy T*S EENTRO = 0.04994635
eigenvalues EBANDS = -2133.88531009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51240256 eV
energy without entropy = -383.56234891 energy(sigma->0) = -383.52905135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1748696E-03 (-0.7381032E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1472351 magnetization
Broyden mixing:
rms(total) = 0.23480E-03 rms(broyden)= 0.23431E-03
rms(prec ) = 0.29688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
8.2920 5.1628 2.6400 2.6400 1.9129 1.6119 1.6119 1.1799 1.1799 1.0224
1.0224 0.9303 0.9303 0.7394 0.7394 0.9046 0.9046 0.9162 0.4079 0.4079
0.8104 0.7126 0.7126 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.37842152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12113172
PAW double counting = 18909.16329162 -18764.69407178
entropy T*S EENTRO = 0.04997705
eigenvalues EBANDS = -2133.85638040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51257743 eV
energy without entropy = -383.56255448 energy(sigma->0) = -383.52923645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1225388E-03 (-0.4916710E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1472484 magnetization
Broyden mixing:
rms(total) = 0.38091E-03 rms(broyden)= 0.38024E-03
rms(prec ) = 0.41913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
8.3868 5.5274 2.9780 2.5132 1.7397 1.7397 1.3866 1.3866 1.0976 1.0976
0.9530 0.9530 0.7391 0.7391 1.0922 1.0922 0.9100 0.9100 0.4079 0.4079
0.8489 0.8489 0.7166 0.7166 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.41045503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12145748
PAW double counting = 18908.90057494 -18764.43144306
entropy T*S EENTRO = 0.04999654
eigenvalues EBANDS = -2133.82472673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51269997 eV
energy without entropy = -383.56269651 energy(sigma->0) = -383.52936549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5008308E-04 (-0.1447516E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1472510 magnetization
Broyden mixing:
rms(total) = 0.16357E-03 rms(broyden)= 0.16274E-03
rms(prec ) = 0.18956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
8.5496 5.7847 3.1936 2.4166 1.8992 1.8992 1.6510 1.6510 1.1358 1.1358
0.9365 0.9365 1.1499 1.1499 0.7391 0.7391 0.9226 0.9226 0.9171 0.9171
0.4079 0.4079 0.8567 0.7177 0.7177 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.41473213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12132171
PAW double counting = 18908.90873041 -18764.43960819
entropy T*S EENTRO = 0.04997572
eigenvalues EBANDS = -2133.82033346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51275005 eV
energy without entropy = -383.56272577 energy(sigma->0) = -383.52940863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5114693E-04 (-0.2943928E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1472449 magnetization
Broyden mixing:
rms(total) = 0.27854E-03 rms(broyden)= 0.27808E-03
rms(prec ) = 0.29927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
8.6756 6.0627 3.6825 2.4618 2.4618 1.7126 1.7126 1.2283 1.2283 0.9453
0.9453 0.7390 0.7390 1.0062 1.0062 1.1360 1.0611 1.0611 0.9550 0.9550
0.4079 0.4079 0.5417 0.7149 0.7149 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.42683312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12139075
PAW double counting = 18909.06764085 -18764.59851874
entropy T*S EENTRO = 0.04997000
eigenvalues EBANDS = -2133.80834683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51280120 eV
energy without entropy = -383.56277120 energy(sigma->0) = -383.52945787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1564355E-04 (-0.7842214E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1472347 magnetization
Broyden mixing:
rms(total) = 0.13250E-03 rms(broyden)= 0.13168E-03
rms(prec ) = 0.14438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
8.7719 6.1604 3.7552 2.4693 2.4693 1.6945 1.6945 1.2606 1.2606 1.2500
1.1469 1.1469 0.9285 0.9285 0.7391 0.7391 0.9431 0.9431 0.9915 0.9915
0.4079 0.4079 0.8807 0.8807 0.8163 0.5417 0.7156 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.43502024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12147272
PAW double counting = 18908.95143804 -18764.48234421
entropy T*S EENTRO = 0.04998380
eigenvalues EBANDS = -2133.80024283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51281684 eV
energy without entropy = -383.56280065 energy(sigma->0) = -383.52947811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6841668E-05 (-0.5408165E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1472347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.84019029
-Hartree energ DENC = -20148.43502122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12140256
PAW double counting = 18908.94652509 -18764.47740523
entropy T*S EENTRO = 0.04998256
eigenvalues EBANDS = -2133.80020335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51282369 eV
energy without entropy = -383.56280625 energy(sigma->0) = -383.52948454
--------------------------------------------------------------------------------------------------------
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 -57.5899 2 -57.4225 3 -57.9707 4 -57.6518 5 -57.5834
6 -58.0288 7 -93.0757 8 -93.5199 9 -93.0576 10 -92.7932
11 -92.7876 12 -93.1947 13 -93.5729 14 -93.1443 15 -92.8337
16 -92.8057 17 -79.3778 18 -79.7208 19 -80.4394 20 -80.2545
21 -79.5052 22 -79.8088 23 -80.4983 24 -80.2739 25 -71.9842
26 -72.2398 27 -72.2636 28 -71.9518 29 -72.1634 30 -72.3458
31 -41.7064 32 -41.6146 33 -43.4175 34 -41.2226 35 -41.1792
36 -41.2814 37 -41.7730 38 -41.8064 39 -41.7402 40 -44.7534
41 -44.6728 42 -39.7793 43 -39.7551 44 -39.7160 45 -39.7793
46 -39.7287 47 -39.8132 48 -42.9392 49 -42.9322 50 -42.9045
51 -43.0134 52 -41.7698 53 -41.6792 54 -43.5545 55 -41.3801
56 -41.3174 57 -41.4562 58 -41.8122 59 -41.8473 60 -41.7920
61 -44.8233 62 -44.7240 63 -39.9084 64 -39.8412 65 -39.8585
66 -39.8330 67 -39.7506 68 -39.8051 69 -42.9010 70 -42.9283
71 -43.0684 72 -43.0502
E-fermi : -5.1984 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0579 2.00000
2 -25.0108 2.00000
3 -24.4936 2.00000
4 -24.4564 2.00000
5 -24.1530 2.00000
6 -24.0651 2.00000
7 -23.6435 2.00000
8 -23.5361 2.00000
9 -20.5274 2.00000
10 -20.5181 2.00000
11 -20.3398 2.00000
12 -20.3315 2.00000
13 -19.5620 2.00000
14 -19.5420 2.00000
15 -17.2933 2.00000
16 -17.2347 2.00000
17 -16.7995 2.00000
18 -16.7062 2.00000
19 -16.4014 2.00000
20 -16.2813 2.00000
21 -13.7131 2.00000
22 -13.5968 2.00000
23 -13.3694 2.00000
24 -13.2429 2.00000
25 -12.8140 2.00000
26 -12.7668 2.00000
27 -12.5488 2.00000
28 -12.5179 2.00000
29 -12.2764 2.00000
30 -12.1555 2.00000
31 -11.7094 2.00000
32 -11.6423 2.00000
33 -11.4615 2.00000
34 -11.3572 2.00000
35 -11.3121 2.00000
36 -11.3076 2.00000
37 -10.5600 2.00000
38 -10.5266 2.00000
39 -10.2458 2.00000
40 -10.1857 2.00000
41 -10.0007 2.00000
42 -9.9346 2.00000
43 -9.8434 2.00000
44 -9.7923 2.00000
45 -9.6597 2.00000
46 -9.6269 2.00000
47 -9.5624 2.00000
48 -9.4953 2.00000
49 -9.4641 2.00000
50 -9.3866 2.00000
51 -9.2695 2.00000
52 -9.1715 2.00000
53 -9.1583 2.00000
54 -9.0973 2.00000
55 -9.0830 2.00000
56 -8.9568 2.00000
57 -8.7929 2.00000
58 -8.7319 2.00000
59 -8.6487 2.00000
60 -8.6324 2.00000
61 -8.4829 2.00000
62 -8.4572 2.00000
63 -8.2326 2.00000
64 -8.1999 2.00000
65 -8.0894 2.00000
66 -8.0822 2.00000
67 -7.9319 2.00000
68 -7.9270 2.00000
69 -7.8417 2.00000
70 -7.8050 2.00000
71 -7.5385 2.00000
72 -7.4722 2.00000
73 -7.4338 2.00000
74 -7.3563 2.00000
75 -7.1972 2.00000
76 -7.1019 2.00000
77 -7.0795 2.00000
78 -7.0389 2.00000
79 -6.8800 2.00000
80 -6.8606 2.00000
81 -6.7710 2.00000
82 -6.7392 2.00000
83 -6.7036 2.00000
84 -6.5765 2.00000
85 -6.1009 2.00000
86 -6.0512 2.00000
87 -5.9634 2.00000
88 -5.9053 2.00001
89 -5.4083 2.05905
90 -5.4045 2.05601
91 -5.3570 1.97643
92 -5.3353 1.90851
93 -0.8315 -0.00000
94 -0.7736 -0.00000
95 -0.3735 -0.00000
96 -0.3487 -0.00000
97 -0.2088 -0.00000
98 -0.1094 -0.00000
99 -0.0672 -0.00000
100 -0.0456 -0.00000
101 0.1393 0.00000
102 0.2369 0.00000
103 0.2840 0.00000
104 0.3305 0.00000
105 0.3706 0.00000
106 0.4061 0.00000
107 0.5089 0.00000
108 0.5221 0.00000
109 0.5406 0.00000
110 0.5962 0.00000
111 0.6326 0.00000
112 0.6576 0.00000
113 0.6697 0.00000
114 0.6936 0.00000
115 0.7464 0.00000
116 0.7547 0.00000
117 0.8002 0.00000
118 0.8123 0.00000
119 0.8278 0.00000
120 0.8390 0.00000
121 0.9016 0.00000
122 0.9154 0.00000
123 0.9227 0.00000
124 1.0291 0.00000
125 1.0456 0.00000
126 1.0775 0.00000
127 1.0962 0.00000
128 1.1114 0.00000
129 1.1399 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 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.102 0.201 -0.041 0.015 0.031 -0.007
-3.073 1.330 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5058.56233 3574.55782 5158.70723 595.94896 -449.08002 1359.55298
Hartree 7059.22147 5700.50922 7388.71125 497.47376 -376.83408 1318.40143
E(xc) -723.79510 -723.99601 -723.82725 0.27648 -0.30167 -0.11692
Local -14110.47713-11263.21370-14514.41918 -1085.92460 804.14082 -2680.02626
n-local -65.39391 -62.98056 -64.61637 0.05419 -0.25330 -1.34300
augment 11.01974 10.17398 10.07107 -0.32305 1.47344 -0.04102
Kinetic 2746.54963 2740.98783 2721.37405 -7.43637 20.82257 3.68549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5502314 -11.1986737 -11.2364423 0.0693618 -0.0322341 0.1127007
in kB -2.0561688 -1.9935846 -2.0003081 0.0123478 -0.0057383 0.0200629
external PRESSURE = -2.0166872 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
-----------------------------------------------------------------------------------------------
0.922E+02 -.316E+02 -.107E+03 -.910E+02 0.302E+02 0.103E+03 -.112E+01 0.136E+01 0.331E+01 0.945E-04 -.545E-04 0.185E-03
0.524E+02 0.182E+03 0.264E+02 -.521E+02 -.179E+03 -.261E+02 -.320E+00 -.302E+01 -.297E+00 0.132E-03 -.566E-04 0.800E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.169E+01 -.256E+01 -.249E+00 0.677E-04 0.246E-04 0.310E-04
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0.873E+02 -.524E+02 -.857E+02 -.844E+02 0.519E+02 0.845E+02 -.290E+01 0.567E+00 0.122E+01 0.850E-04 0.245E-04 0.104E-03
0.567E+02 -.147E+03 -.618E+02 -.545E+02 0.145E+03 0.605E+02 -.223E+01 0.168E+01 0.131E+01 0.199E-04 -.764E-04 0.110E-03
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-.312E+02 -.160E+03 0.259E+02 0.328E+02 0.162E+03 -.271E+02 -.167E+01 -.255E+01 0.118E+01 -.442E-03 -.302E-03 0.315E-03
-.608E+02 0.939E+02 0.732E+02 0.623E+02 -.949E+02 -.740E+02 -.161E+01 0.107E+01 0.892E+00 -.607E-03 -.946E-03 -.917E-06
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-.355E+02 -.868E+02 -.562E+02 0.335E+02 0.864E+02 0.588E+02 0.204E+01 0.526E+00 -.258E+01 0.163E-04 -.505E-04 0.376E-04
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0.595E+02 0.951E+02 0.859E+02 -.614E+02 -.955E+02 -.876E+02 0.185E+01 0.362E+00 0.167E+01 0.686E-03 -.848E-03 -.377E-03
0.826E+02 0.107E+03 -.975E+02 -.840E+02 -.108E+03 0.994E+02 0.139E+01 0.202E+00 -.188E+01 -.703E-03 -.309E-03 -.143E-02
-.927E+02 -.618E+02 0.261E+03 0.128E+03 0.582E+02 -.271E+03 -.356E+02 0.367E+01 0.108E+02 0.145E-03 -.185E-03 -.448E-04
0.650E+02 -.544E+02 -.101E+03 -.717E+02 0.512E+02 0.118E+03 0.669E+01 0.327E+01 -.173E+02 0.101E-03 -.243E-03 0.558E-03
0.588E+02 -.110E+03 0.243E+03 -.251E+02 0.101E+03 -.242E+03 -.337E+02 0.930E+01 -.125E+01 0.104E-03 -.165E-03 -.357E-04
0.227E+03 -.229E+03 -.541E+02 -.211E+03 0.262E+03 0.464E+02 -.160E+02 -.333E+02 0.769E+01 0.105E-03 -.130E-03 0.183E-03
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-.302E+03 -.172E+03 -.279E+02 0.328E+03 0.159E+03 0.385E+01 -.261E+02 0.132E+02 0.240E+02 -.169E-03 -.211E-03 -.113E-04
-.183E+02 0.468E+02 -.700E+01 0.183E+02 -.483E+02 0.748E+01 0.203E-01 0.147E+01 -.461E+00 -.917E-03 -.452E-03 0.678E-03
0.902E+02 0.414E+02 -.200E+03 -.890E+02 -.568E+02 0.203E+03 -.114E+01 0.155E+02 -.333E+01 -.182E-03 -.289E-03 0.183E-03
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-.289E+02 0.123E+03 0.632E+00 0.279E+02 -.123E+03 -.275E+00 0.104E+01 0.557E+00 -.355E+00 0.159E-03 -.521E-03 -.119E-02
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-.678E+02 0.179E+03 0.981E+02 0.541E+02 -.180E+03 -.104E+03 0.137E+02 0.846E+00 0.562E+01 -.142E-03 -.221E-04 -.119E-03
0.427E+02 0.275E+02 -.719E+02 -.443E+02 -.302E+02 0.762E+02 0.164E+01 0.268E+01 -.421E+01 0.224E-04 -.149E-05 0.608E-04
0.749E+01 -.738E+02 -.425E+02 -.636E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.153E-04 -.237E-04 0.545E-04
0.436E+02 -.480E+02 0.768E+02 -.497E+02 0.514E+02 -.806E+02 0.607E+01 -.349E+01 0.390E+01 0.475E-04 -.341E-04 -.126E-04
0.253E+02 0.630E+02 -.496E+02 -.261E+02 -.653E+02 0.544E+02 0.724E+00 0.231E+01 -.482E+01 0.415E-04 0.199E-05 0.292E-04
-.375E+02 0.599E+02 0.335E+02 0.422E+02 -.618E+02 -.354E+02 -.466E+01 0.191E+01 0.196E+01 0.159E-04 -.171E-04 0.163E-04
0.484E+02 0.580E+02 0.410E+02 -.522E+02 -.597E+02 -.443E+02 0.387E+01 0.169E+01 0.328E+01 0.427E-04 -.183E-04 0.136E-05
0.708E+02 0.141E+02 0.469E+02 -.747E+02 -.135E+02 -.506E+02 0.388E+01 -.576E+00 0.367E+01 -.947E-05 0.715E-05 -.245E-04
0.557E+02 0.403E+02 -.476E+02 -.580E+02 -.421E+02 0.521E+02 0.229E+01 0.177E+01 -.451E+01 -.294E-05 0.212E-05 0.536E-04
0.214E+01 0.679E+02 0.276E+02 0.109E+01 -.718E+02 -.293E+02 -.323E+01 0.396E+01 0.175E+01 0.363E-04 -.153E-04 -.126E-04
0.633E+02 -.611E+02 0.924E+02 -.678E+02 0.651E+02 -.980E+02 0.457E+01 -.408E+01 0.558E+01 -.540E-05 -.260E-05 -.511E-04
0.112E+03 0.637E+00 -.440E+02 -.119E+03 -.250E+01 0.473E+02 0.733E+01 0.189E+01 -.325E+01 -.270E-04 -.188E-04 0.563E-04
-.141E+02 -.345E+02 0.480E+02 0.151E+02 0.354E+02 -.509E+02 -.103E+01 -.881E+00 0.287E+01 -.919E-04 -.477E-04 -.530E-05
0.657E+01 -.625E+02 -.270E+02 -.666E+01 0.650E+02 0.289E+02 0.735E-01 -.246E+01 -.191E+01 -.870E-04 -.914E-04 0.780E-04
-.168E+02 0.412E+02 -.842E+01 0.183E+02 -.434E+02 0.100E+02 -.148E+01 0.217E+01 -.159E+01 -.493E-04 -.155E-03 0.505E-04
-.883E+01 0.225E+02 0.551E+02 0.894E+01 -.232E+02 -.582E+02 -.101E+00 0.731E+00 0.300E+01 -.715E-04 -.127E-03 -.684E-04
0.245E+02 0.596E+02 -.129E+01 -.264E+02 -.616E+02 0.339E-01 0.194E+01 0.204E+01 0.126E+01 0.138E-04 0.904E-04 0.113E-03
-.186E+02 0.434E+02 -.307E+02 0.211E+02 -.449E+02 0.319E+02 -.246E+01 0.146E+01 -.123E+01 -.157E-03 0.546E-04 0.290E-04
0.850E+02 -.190E+02 -.254E+02 -.918E+02 0.212E+02 0.243E+02 0.676E+01 -.223E+01 0.117E+01 0.388E-03 -.152E-03 0.866E-04
-.192E+02 -.438E+02 -.777E+02 0.225E+02 0.480E+02 0.823E+02 -.332E+01 -.424E+01 -.468E+01 -.231E-03 -.277E-03 -.270E-03
-.447E+02 -.387E+02 0.670E+02 0.494E+02 0.408E+02 -.719E+02 -.471E+01 -.216E+01 0.492E+01 0.335E-03 0.122E-03 -.352E-03
-.581E+01 -.542E+02 -.597E+02 0.703E+01 0.576E+02 0.662E+02 -.120E+01 -.328E+01 -.637E+01 0.562E-04 0.187E-03 0.474E-03
-.196E+02 -.998E+01 -.855E+02 0.191E+02 0.101E+02 0.908E+02 0.523E+00 -.894E-01 -.524E+01 -.594E-05 0.170E-04 0.841E-05
-.926E+02 0.161E+02 -.757E+01 0.975E+02 -.179E+02 0.670E+01 -.490E+01 0.179E+01 0.873E+00 -.727E-05 -.126E-04 -.247E-04
-.345E+02 -.624E+02 0.744E+02 0.375E+02 0.693E+02 -.774E+02 -.296E+01 -.689E+01 0.294E+01 0.237E-04 -.422E-04 -.246E-04
0.166E+02 -.365E+01 -.799E+02 -.166E+02 0.269E+01 0.851E+02 0.848E-01 0.959E+00 -.529E+01 -.211E-04 0.325E-04 0.452E-04
0.463E+02 0.255E+02 0.737E+01 -.495E+02 -.292E+02 -.969E+01 0.326E+01 0.365E+01 0.231E+01 0.349E-04 -.309E-04 0.450E-04
0.425E+02 -.631E+02 -.898E+01 -.446E+02 0.679E+02 0.816E+01 0.217E+01 -.480E+01 0.803E+00 0.867E-05 0.374E-04 0.461E-04
0.117E+02 -.814E+02 0.139E+02 -.118E+02 0.863E+02 -.160E+02 0.174E+00 -.493E+01 0.211E+01 0.115E-05 -.245E-04 0.246E-04
0.460E+01 -.349E+02 -.733E+02 -.434E+01 0.354E+02 0.786E+02 -.249E+00 -.553E+00 -.531E+01 -.284E-05 -.920E-05 0.510E-04
0.626E+02 -.138E+02 -.558E+00 -.674E+02 0.115E+02 -.512E+00 0.475E+01 0.231E+01 0.106E+01 0.877E-05 -.660E-05 0.299E-04
-.334E+02 -.890E+02 0.867E+02 0.353E+02 0.953E+02 -.917E+02 -.189E+01 -.633E+01 0.505E+01 0.193E-04 0.632E-05 -.572E-04
-.366E+02 -.892E+02 -.722E+02 0.370E+02 0.952E+02 0.780E+02 -.355E+00 -.597E+01 -.579E+01 -.153E-04 -.156E-04 0.303E-04
-.453E+02 0.148E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.719E+00 0.159E+00 0.298E+01 -.453E-05 -.945E-04 -.412E-05
-.700E+02 0.256E+02 -.191E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.849E+00 -.170E+01 0.340E-04 -.389E-04 -.169E-03
0.384E+02 0.422E+02 -.533E+00 -.410E+02 -.435E+02 0.152E+01 0.263E+01 0.133E+01 -.979E+00 0.123E-03 -.560E-04 -.102E-03
0.814E+01 0.399E+00 0.514E+02 -.868E+01 0.140E+01 -.539E+02 0.539E+00 -.178E+01 0.250E+01 0.926E-04 -.165E-03 0.508E-04
0.396E+02 -.333E+01 -.262E+02 -.419E+02 0.531E+01 0.264E+02 0.233E+01 -.199E+01 -.206E+00 -.129E-03 0.102E-04 -.128E-03
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.591E+02 0.248E+02 0.108E+01 0.286E+01 -.383E+00 -.674E-04 -.105E-03 -.193E-03
-.270E+02 -.582E+02 -.539E+02 0.283E+02 0.650E+02 0.554E+02 -.131E+01 -.685E+01 -.158E+01 0.129E-03 0.648E-03 0.657E-04
-.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.548E-03 -.384E-03 0.161E-04
-.692E+02 0.115E+02 0.651E+02 0.744E+02 -.999E+01 -.700E+02 -.515E+01 -.151E+01 0.485E+01 -.407E-03 -.110E-03 0.394E-03
-.339E+02 0.832E+02 -.324E+02 0.357E+02 -.886E+02 0.366E+02 -.190E+01 0.543E+01 -.423E+01 -.163E-03 0.450E-03 -.359E-03
-----------------------------------------------------------------------------------------------
0.411E+02 -.601E+02 -.320E+02 0.355E-13 0.668E-12 -.853E-13 -.411E+02 0.601E+02 0.320E+02 -.648E-04 -.634E-02 -.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07859 10.58533 4.57905 0.044891 -0.014969 0.024328
7.63068 7.97324 3.85509 -0.003126 0.015184 -0.002840
3.72536 9.16082 3.10452 -0.002199 0.001854 -0.000565
19.73124 12.74257 7.60577 -0.003655 -0.028905 0.000389
16.83057 11.57653 7.62984 -0.007751 0.002218 -0.000303
18.23049 15.47999 7.59832 -0.021145 0.011181 -0.003720
7.69334 9.83734 3.95303 0.005374 -0.023466 -0.000027
4.67642 10.75149 3.36848 0.021379 -0.032240 -0.005472
10.44063 10.82777 5.09727 -0.008012 -0.048296 0.000718
13.11836 9.53624 5.11400 -0.047459 0.019529 0.003108
10.87129 8.48535 6.96414 -0.000346 0.004745 -0.006134
18.54712 11.45916 6.89429 0.033396 -0.006770 -0.007558
19.66040 14.47143 6.92768 0.035951 0.077745 0.012387
19.45895 8.40786 6.84077 0.035272 0.012990 -0.006834
17.50637 6.38344 5.77775 -0.009999 0.012550 -0.014330
17.35434 7.28675 8.70127 0.021678 -0.016256 0.052198
8.06508 10.48718 2.47904 -0.003256 0.014593 -0.019216
8.90118 10.23884 5.00978 -0.024025 0.015907 0.000093
5.40581 11.26322 1.94991 -0.029350 0.042351 -0.030962
3.62184 11.97121 3.78837 -0.134974 0.015502 0.043108
18.48149 11.61985 5.24815 -0.036781 -0.028244 0.032231
19.15144 9.96831 7.26133 -0.025941 -0.011264 -0.003369
19.56199 14.24619 5.27067 -0.050457 -0.017204 0.006521
21.08179 15.31408 7.16224 -0.017755 -0.042642 -0.009011
11.48574 9.57533 5.72772 -0.007941 -0.032160 0.018641
9.98860 9.23495 8.24484 0.081985 0.020891 0.031849
13.78228 11.12700 5.21062 0.091212 0.004875 -0.216950
18.09578 7.36588 7.10601 -0.005263 0.001010 0.001407
18.40575 7.66684 10.01075 -0.046486 0.072637 -0.028770
18.55141 5.12799 5.21384 -0.024934 -0.084514 0.091249
5.72704 10.01647 5.45742 0.010987 0.009689 0.002390
6.31607 11.60330 4.93775 -0.006782 -0.012080 -0.005735
7.30597 10.90866 2.02270 0.016194 -0.033852 0.025356
7.47471 7.51133 4.84108 -0.008843 0.006099 0.013664
8.58164 7.59094 3.45464 0.003770 -0.006640 -0.011427
6.82677 7.63639 3.18352 -0.006480 -0.017015 -0.008022
2.93135 9.29006 2.35321 -0.007742 -0.002052 -0.003939
3.25629 8.81103 4.03740 -0.005983 -0.004844 0.005206
4.39197 8.35998 2.75085 0.000403 -0.001743 0.000617
4.84988 11.73552 1.30900 0.020506 -0.017127 0.019078
2.76485 11.71877 4.16952 0.095611 0.029751 -0.046121
10.93481 11.23263 3.75439 0.022451 0.010772 -0.038853
10.39929 12.00139 6.01251 -0.012310 0.039780 0.032872
13.83023 8.48050 5.89489 0.025387 -0.024949 0.027990
13.17472 9.19118 3.66304 0.007864 0.004960 -0.025460
9.92924 7.50334 6.35465 0.002782 -0.001413 -0.002558
12.05634 7.79772 7.55087 -0.017627 0.013487 0.002556
9.04106 9.56203 8.07446 -0.040691 0.003734 -0.011943
10.46406 9.85225 8.90179 -0.025353 -0.034561 -0.034636
14.46447 11.42931 4.51488 -0.071458 -0.041969 0.063296
13.95957 11.57587 6.10245 0.012584 0.044950 0.142066
19.61324 12.77115 8.70227 0.002316 0.016265 0.011505
20.75428 12.37247 7.41308 -0.006038 -0.017602 0.001646
18.84750 12.46525 4.91510 0.021735 0.023017 0.001029
16.82471 11.38482 8.71350 0.029279 -0.003775 -0.002905
16.16888 10.83525 7.15575 0.014853 -0.010102 -0.008095
16.39231 12.57247 7.46128 0.009294 0.010828 -0.009600
18.20611 16.49050 7.16084 0.000242 -0.015041 -0.001518
18.29715 15.58982 8.69331 0.010851 -0.005263 -0.027675
17.26515 14.99875 7.37849 0.013474 0.003538 -0.008142
19.78315 14.99986 4.70155 0.011554 0.012208 -0.006299
21.09432 16.00281 7.84313 -0.007538 0.015156 0.024991
19.80340 8.30607 5.38813 0.002317 0.008126 0.020205
20.63498 7.99409 7.66299 -0.031841 0.009622 -0.013718
16.25116 5.74748 6.27010 -0.001973 0.002426 0.008287
17.26199 7.23788 4.58254 0.000702 0.017290 0.001909
16.22930 8.26423 8.79843 -0.001022 -0.006218 -0.003413
16.84920 5.89257 8.87349 0.010996 0.012295 -0.001849
18.60209 8.64333 10.22277 -0.005998 -0.055477 -0.003930
19.22024 7.09095 10.20657 0.023314 -0.013774 0.004822
19.28390 5.34414 4.54456 0.052571 0.016589 -0.052848
18.83260 4.36135 5.82367 -0.024642 0.056083 -0.042964
-----------------------------------------------------------------------------------
total drift: 0.013673 -0.042408 -0.009043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5128236863 eV
energy without entropy= -383.5628062501 energy(sigma->0) = -383.52948454
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.673 0.960 0.319 1.951
9 0.678 0.963 0.267 1.907
10 0.679 0.985 0.239 1.902
11 0.679 0.980 0.234 1.893
12 0.665 0.958 0.333 1.956
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.274 1.911
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.243 2.950 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.962 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
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 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 697.238
User time (sec): 624.812
System time (sec): 72.426
Elapsed time (sec): 699.464
Maximum memory used (kb): 1306000.
Average memory used (kb): N/A
Minor page faults: 376331
Major page faults: 0
Voluntary context switches: 12750