./iterations/neb0_image02_iter14_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:10:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205074310 0.528729290 0.309833350
0.257054910 0.398575510 0.261008640
0.126849130 0.457475610 0.211098720
0.655098210 0.637083040 0.502819250
0.558528470 0.579414230 0.504072920
0.605164380 0.774225880 0.502729540
0.259010480 0.491757750 0.268070250
0.158371560 0.537211230 0.228863510
0.350506140 0.540946830 0.344096120
0.439647370 0.476429280 0.344809080
0.364875140 0.423842800 0.468520950
0.615609910 0.573255900 0.454947550
0.652740290 0.723747810 0.458010630
0.645916570 0.420661260 0.451306220
0.581086890 0.319210710 0.380892130
0.575889550 0.365128600 0.575670560
0.271624380 0.524858200 0.170266160
0.299024140 0.511982630 0.338979090
0.182872680 0.562979260 0.134560920
0.123048470 0.598378000 0.255776210
0.613299730 0.581566410 0.345303700
0.635338740 0.498527360 0.479211140
0.648418490 0.713001920 0.347505530
0.700347920 0.765138510 0.473618220
0.385243880 0.478032860 0.385703410
0.335716000 0.461600980 0.553919760
0.461626660 0.556127780 0.350995040
0.600617720 0.368477240 0.469508000
0.611145020 0.383918980 0.662808430
0.616048470 0.256548550 0.343591100
0.193484080 0.500100420 0.368307130
0.212937640 0.579550090 0.334003230
0.246098950 0.544942290 0.139472280
0.251903670 0.375562230 0.326829980
0.288772500 0.379523290 0.234248800
0.230286900 0.381450490 0.216315790
0.100336940 0.463684000 0.161035700
0.111314910 0.439738760 0.273289360
0.149269790 0.417683810 0.187477580
0.164397890 0.586126360 0.091365200
0.094670140 0.585989640 0.281848440
0.366872080 0.560905440 0.254224250
0.349352200 0.599765950 0.405126450
0.463669610 0.424051910 0.397426580
0.441773590 0.459126870 0.248072060
0.333382790 0.374671410 0.428250510
0.404323680 0.389559480 0.507805700
0.304102870 0.478101870 0.542969630
0.351710570 0.492018860 0.597901230
0.484506960 0.571118800 0.305065210
0.467451410 0.578352770 0.410883390
0.650978870 0.638649370 0.575904650
0.689173600 0.618345660 0.490380660
0.625636770 0.623906830 0.323454650
0.558663600 0.569476330 0.576202120
0.536495830 0.542449510 0.472248520
0.544086160 0.629364360 0.493158170
0.604406860 0.824645390 0.473305300
0.607214030 0.779741640 0.575670530
0.573099520 0.750058260 0.487514220
0.656473310 0.750388580 0.309554440
0.700707090 0.800163160 0.518261000
0.657464060 0.415591380 0.354562640
0.685111720 0.400278650 0.506129250
0.539277930 0.287286430 0.413782550
0.572873980 0.362119660 0.301346710
0.538727190 0.414528990 0.582188680
0.558734020 0.295702500 0.587672690
0.617705040 0.432538260 0.677839260
0.638171000 0.354798870 0.676024040
0.640665490 0.267622320 0.299367880
0.625597030 0.218787590 0.384825540
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)
0.20507431 0.52872929 0.30983335
0.25705491 0.39857551 0.26100864
0.12684913 0.45747561 0.21109872
0.65509821 0.63708304 0.50281925
0.55852847 0.57941423 0.50407292
0.60516438 0.77422588 0.50272954
0.25901048 0.49175775 0.26807025
0.15837156 0.53721123 0.22886351
0.35050614 0.54094683 0.34409612
0.43964737 0.47642928 0.34480908
0.36487514 0.42384280 0.46852095
0.61560991 0.57325590 0.45494755
0.65274029 0.72374781 0.45801063
0.64591657 0.42066126 0.45130622
0.58108689 0.31921071 0.38089213
0.57588955 0.36512860 0.57567056
0.27162438 0.52485820 0.17026616
0.29902414 0.51198263 0.33897909
0.18287268 0.56297926 0.13456092
0.12304847 0.59837800 0.25577621
0.61329973 0.58156641 0.34530370
0.63533874 0.49852736 0.47921114
0.64841849 0.71300192 0.34750553
0.70034792 0.76513851 0.47361822
0.38524388 0.47803286 0.38570341
0.33571600 0.46160098 0.55391976
0.46162666 0.55612778 0.35099504
0.60061772 0.36847724 0.46950800
0.61114502 0.38391898 0.66280843
0.61604847 0.25654855 0.34359110
0.19348408 0.50010042 0.36830713
0.21293764 0.57955009 0.33400323
0.24609895 0.54494229 0.13947228
0.25190367 0.37556223 0.32682998
0.28877250 0.37952329 0.23424880
0.23028690 0.38145049 0.21631579
0.10033694 0.46368400 0.16103570
0.11131491 0.43973876 0.27328936
0.14926979 0.41768381 0.18747758
0.16439789 0.58612636 0.09136520
0.09467014 0.58598964 0.28184844
0.36687208 0.56090544 0.25422425
0.34935220 0.59976595 0.40512645
0.46366961 0.42405191 0.39742658
0.44177359 0.45912687 0.24807206
0.33338279 0.37467141 0.42825051
0.40432368 0.38955948 0.50780570
0.30410287 0.47810187 0.54296963
0.35171057 0.49201886 0.59790123
0.48450696 0.57111880 0.30506521
0.46745141 0.57835277 0.41088339
0.65097887 0.63864937 0.57590465
0.68917360 0.61834566 0.49038066
0.62563677 0.62390683 0.32345465
0.55866360 0.56947633 0.57620212
0.53649583 0.54244951 0.47224852
0.54408616 0.62936436 0.49315817
0.60440686 0.82464539 0.47330530
0.60721403 0.77974164 0.57567053
0.57309952 0.75005826 0.48751422
0.65647331 0.75038858 0.30955444
0.70070709 0.80016316 0.51826100
0.65746406 0.41559138 0.35456264
0.68511172 0.40027865 0.50612925
0.53927793 0.28728643 0.41378255
0.57287398 0.36211966 0.30134671
0.53872719 0.41452899 0.58218868
0.55873402 0.29570250 0.58767269
0.61770504 0.43253826 0.67783926
0.63817100 0.35479887 0.67602404
0.64066549 0.26762232 0.29936788
0.62559703 0.21878759 0.38482554
position of ions in cartesian coordinates (Angst):
6.15222930 10.57458580 4.64750025
7.71164730 7.97151020 3.91512960
3.80547390 9.14951220 3.16648080
19.65294630 12.74166080 7.54228875
16.75585410 11.58828460 7.56109380
18.15493140 15.48451760 7.54094310
7.77031440 9.83515500 4.02105375
4.75114680 10.74422460 3.43295265
10.51518420 10.81893660 5.16144180
13.18942110 9.52858560 5.17213620
10.94625420 8.47685600 7.02781425
18.46829730 11.46511800 6.82421325
19.58220870 14.47495620 6.87015945
19.37749710 8.41322520 6.76959330
17.43260670 6.38421420 5.71338195
17.27668650 7.30257200 8.63505840
8.14873140 10.49716400 2.55399240
8.97072420 10.23965260 5.08468635
5.48618040 11.25958520 2.01841380
3.69145410 11.96756000 3.83664315
18.39899190 11.63132820 5.17955550
19.06016220 9.97054720 7.18816710
19.45255470 14.26003840 5.21258295
21.01043760 15.30277020 7.10427330
11.55731640 9.56065720 5.78555115
10.07148000 9.23201960 8.30879640
13.84879980 11.12255560 5.26492560
18.01853160 7.36954480 7.04262000
18.33435060 7.67837960 9.94212645
18.48145410 5.13097100 5.15386650
5.80452240 10.00200840 5.52460695
6.38812920 11.59100180 5.01004845
7.38296850 10.89884580 2.09208420
7.55711010 7.51124460 4.90244970
8.66317500 7.59046580 3.51373200
6.90860700 7.62900980 3.24473685
3.01010820 9.27368000 2.41553550
3.33944730 8.79477520 4.09934040
4.47809370 8.35367620 2.81216370
4.93193670 11.72252720 1.37047800
2.84010420 11.71979280 4.22772660
11.00616240 11.21810880 3.81336375
10.48056600 11.99531900 6.07689675
13.91008830 8.48103820 5.96139870
13.25320770 9.18253740 3.72108090
10.00148370 7.49342820 6.42375765
12.12971040 7.79118960 7.61708550
9.12308610 9.56203740 8.14454445
10.55131710 9.84037720 8.96851845
14.53520880 11.42237600 4.57597815
14.02354230 11.56705540 6.16325085
19.52936610 12.77298740 8.63856975
20.67520800 12.36691320 7.35570990
18.76910310 12.47813660 4.85181975
16.75990800 11.38952660 8.64303180
16.09487490 10.84899020 7.08372780
16.32258480 12.58728720 7.39737255
18.13220580 16.49290780 7.09957950
18.21642090 15.59483280 8.63505795
17.19298560 15.00116520 7.31271330
19.69419930 15.00777160 4.64331660
21.02121270 16.00326320 7.77391500
19.72392180 8.31182760 5.31843960
20.55335160 8.00557300 7.59193875
16.17833790 5.74572860 6.20673825
17.18621940 7.24239320 4.52020065
16.16181570 8.29057980 8.73283020
16.76202060 5.91405000 8.81509035
18.53115120 8.65076520 10.16758890
19.14513000 7.09597740 10.14036060
19.21996470 5.35244640 4.49051820
18.76791090 4.37575180 5.77238310
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1448067E+04 (-0.4419338E+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 = 13993.73228971
-Hartree energ DENC = -19512.14318203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78167106
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00858962
eigenvalues EBANDS = -1103.16192793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.06739262 eV
energy without entropy = 1448.05880300 energy(sigma->0) = 1448.06452941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223601E+04 (-0.1146967E+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 = 13993.73228971
-Hartree energ DENC = -19512.14318203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78167106
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05708714
eigenvalues EBANDS = -2326.81105647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46676160 eV
energy without entropy = 224.40967445 energy(sigma->0) = 224.44773255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873234E+03 (-0.5841925E+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 = 13993.73228971
-Hartree energ DENC = -19512.14318203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78167106
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03527105
eigenvalues EBANDS = -2914.11261826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85661629 eV
energy without entropy = -362.89188734 energy(sigma->0) = -362.86837330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060462E+02 (-0.7036742E+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 = 13993.73228971
-Hartree energ DENC = -19512.14318203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78167106
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03933449
eigenvalues EBANDS = -2984.72129801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46123259 eV
energy without entropy = -433.50056708 energy(sigma->0) = -433.47434409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584068E+01 (-0.1581478E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2859695 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -19512.14318203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78167106
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954089
eigenvalues EBANDS = -2986.30557281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04530100 eV
energy without entropy = -435.08484189 energy(sigma->0) = -435.05848130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595952E+02 (-0.1480062E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3918296 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -19940.85519328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09013497
PAW double counting = 10122.75781537 -9977.26636021
entropy T*S EENTRO = 0.05022317
eigenvalues EBANDS = -2531.83639690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08578156 eV
energy without entropy = -389.13600473 energy(sigma->0) = -389.10252261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468102E+01 (-0.1336890E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1006481 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20083.64339803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30019436
PAW double counting = 15015.09991172 -14870.32976430
entropy T*S EENTRO = 0.03197051
eigenvalues EBANDS = -2393.05058926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61767969 eV
energy without entropy = -385.64965020 energy(sigma->0) = -385.62833653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478292E+01 (-0.2018978E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1958907 magnetization
Broyden mixing:
rms(total) = 0.42910E+00 rms(broyden)= 0.42903E+00
rms(prec ) = 0.44837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2701 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20157.05593797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30351771
PAW double counting = 17243.03418225 -17098.47536121
entropy T*S EENTRO = 0.04898000
eigenvalues EBANDS = -2321.96876358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13938750 eV
energy without entropy = -384.18836750 energy(sigma->0) = -384.15571417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5492944E+00 (-0.1061210E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1677490 magnetization
Broyden mixing:
rms(total) = 0.11665E+00 rms(broyden)= 0.11649E+00
rms(prec ) = 0.13582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.3178 1.0417 1.0417 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20239.63340103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47927044
PAW double counting = 18918.30531440 -18774.05257842
entropy T*S EENTRO = 0.03748274
eigenvalues EBANDS = -2242.70017656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59009312 eV
energy without entropy = -383.62757587 energy(sigma->0) = -383.60258737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6347594E-01 (-0.1847096E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1568469 magnetization
Broyden mixing:
rms(total) = 0.11117E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.12892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.2821 1.1963 0.9082 0.9082 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20257.53339055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98504192
PAW double counting = 19004.30523322 -18860.02773373
entropy T*S EENTRO = 0.05011166
eigenvalues EBANDS = -2225.27987501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52661718 eV
energy without entropy = -383.57672884 energy(sigma->0) = -383.54332106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1906789E-01 (-0.2861711E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1580274 magnetization
Broyden mixing:
rms(total) = 0.93237E-01 rms(broyden)= 0.92957E-01
rms(prec ) = 0.11014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.2479 1.3554 1.0676 1.0676 0.8792 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20264.30516141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07097502
PAW double counting = 18986.32192311 -18842.01131518
entropy T*S EENTRO = 0.05575864
eigenvalues EBANDS = -2218.61372477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50754929 eV
energy without entropy = -383.56330793 energy(sigma->0) = -383.52613550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1859223E-01 (-0.1795484E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1580621 magnetization
Broyden mixing:
rms(total) = 0.10674E+00 rms(broyden)= 0.10648E+00
rms(prec ) = 0.12084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.1670 1.6879 1.0600 1.0600 0.6047 0.6047 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20278.72753729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32948007
PAW double counting = 18987.44187022 -18843.08075261
entropy T*S EENTRO = 0.05480380
eigenvalues EBANDS = -2204.48081656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48895706 eV
energy without entropy = -383.54376086 energy(sigma->0) = -383.50722500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1631444E-01 (-0.4289289E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1543497 magnetization
Broyden mixing:
rms(total) = 0.65606E-01 rms(broyden)= 0.65258E-01
rms(prec ) = 0.78936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2847 2.2847 1.1162 1.1162 0.8772 0.5726 0.5726 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20285.28033543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45245292
PAW double counting = 18981.28705389 -18836.91124506
entropy T*S EENTRO = 0.05240151
eigenvalues EBANDS = -2198.04696576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47264263 eV
energy without entropy = -383.52504414 energy(sigma->0) = -383.49010980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1600518E-01 (-0.2367051E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1529371 magnetization
Broyden mixing:
rms(total) = 0.30067E-01 rms(broyden)= 0.29889E-01
rms(prec ) = 0.40520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.5841 2.5841 1.0791 1.0791 0.8925 0.8925 0.5350 0.5350 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20304.15778523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76208027
PAW double counting = 18966.54903123 -18822.12560276
entropy T*S EENTRO = 0.05091260
eigenvalues EBANDS = -2179.50926885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45663745 eV
energy without entropy = -383.50755004 energy(sigma->0) = -383.47360831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1802279E-02 (-0.1196789E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1493288 magnetization
Broyden mixing:
rms(total) = 0.18636E-01 rms(broyden)= 0.18575E-01
rms(prec ) = 0.27534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.8425 2.6080 1.1552 1.1552 0.9482 0.7288 0.7288 0.5587 0.5587 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20317.08009019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96498032
PAW double counting = 18956.87229161 -18812.42880881
entropy T*S EENTRO = 0.04906528
eigenvalues EBANDS = -2166.80626867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45483517 eV
energy without entropy = -383.50390044 energy(sigma->0) = -383.47119026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5102305E-02 (-0.7158037E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1489415 magnetization
Broyden mixing:
rms(total) = 0.15687E-01 rms(broyden)= 0.15664E-01
rms(prec ) = 0.22097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
3.2101 2.5299 1.2001 1.2001 1.0464 0.8994 0.8994 0.5615 0.5615 0.2771
0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20325.27236165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05414830
PAW double counting = 18943.56107344 -18799.10869376
entropy T*S EENTRO = 0.04992341
eigenvalues EBANDS = -2158.71802252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45993747 eV
energy without entropy = -383.50986088 energy(sigma->0) = -383.47657861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6765420E-02 (-0.2685256E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1491441 magnetization
Broyden mixing:
rms(total) = 0.13890E-01 rms(broyden)= 0.13873E-01
rms(prec ) = 0.18617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
3.9359 2.5128 1.5962 1.2527 1.2527 0.9347 0.9347 0.9554 0.5588 0.5588
0.2773 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20331.73596520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10342170
PAW double counting = 18928.98186515 -18784.52178782
entropy T*S EENTRO = 0.04952131
eigenvalues EBANDS = -2152.31775334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46670289 eV
energy without entropy = -383.51622420 energy(sigma->0) = -383.48321000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1325460E-01 (-0.3749778E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1484578 magnetization
Broyden mixing:
rms(total) = 0.68807E-02 rms(broyden)= 0.68679E-02
rms(prec ) = 0.94635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
4.7246 2.5337 2.1711 1.3420 1.1043 1.1043 0.8918 0.8918 0.9370 0.5569
0.5569 0.2773 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20342.02665578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17427656
PAW double counting = 18913.05743501 -18768.59278398
entropy T*S EENTRO = 0.04992818
eigenvalues EBANDS = -2142.11615279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47995749 eV
energy without entropy = -383.52988567 energy(sigma->0) = -383.49660022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8591406E-02 (-0.1749714E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1485471 magnetization
Broyden mixing:
rms(total) = 0.50028E-02 rms(broyden)= 0.49971E-02
rms(prec ) = 0.64675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
5.1254 2.4733 2.4733 1.2557 1.1334 1.1334 0.9658 0.9658 0.8335 0.8335
0.5576 0.5576 0.2773 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20346.29432985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19034527
PAW double counting = 18909.37180302 -18764.90690163
entropy T*S EENTRO = 0.04971113
eigenvalues EBANDS = -2137.87317215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48854890 eV
energy without entropy = -383.53826003 energy(sigma->0) = -383.50511928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6342027E-02 (-0.5850777E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1480839 magnetization
Broyden mixing:
rms(total) = 0.54203E-02 rms(broyden)= 0.54099E-02
rms(prec ) = 0.63566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
5.7983 2.6591 2.5284 1.2383 1.1928 1.1928 1.0315 1.0315 0.9460 0.9460
0.8154 0.5577 0.5577 0.2773 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20347.89286250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19233055
PAW double counting = 18915.23695521 -18770.77343612
entropy T*S EENTRO = 0.04977855
eigenvalues EBANDS = -2136.28165193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49489093 eV
energy without entropy = -383.54466948 energy(sigma->0) = -383.51148378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4766719E-02 (-0.1958607E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481077 magnetization
Broyden mixing:
rms(total) = 0.31784E-02 rms(broyden)= 0.31760E-02
rms(prec ) = 0.39249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
6.4798 3.0411 2.4026 2.0494 1.1893 1.1893 1.0321 1.0321 0.9315 0.9315
0.8069 0.8069 0.5575 0.5575 0.2773 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20349.24596733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19038699
PAW double counting = 18919.14875521 -18774.68425187
entropy T*S EENTRO = 0.04984864
eigenvalues EBANDS = -2134.93242459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49965765 eV
energy without entropy = -383.54950629 energy(sigma->0) = -383.51627386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5424420E-02 (-0.3505019E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481459 magnetization
Broyden mixing:
rms(total) = 0.14041E-02 rms(broyden)= 0.13957E-02
rms(prec ) = 0.18796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
7.1533 3.3806 2.3497 2.1294 1.2036 1.2036 0.9691 0.9691 1.0662 1.0662
0.8691 0.8691 0.7620 0.5575 0.5575 0.2773 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.01082168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18131115
PAW double counting = 18923.89023425 -18779.42474653
entropy T*S EENTRO = 0.04982490
eigenvalues EBANDS = -2134.16487947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50508207 eV
energy without entropy = -383.55490697 energy(sigma->0) = -383.52169037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1926464E-02 (-0.5914769E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480039 magnetization
Broyden mixing:
rms(total) = 0.11216E-02 rms(broyden)= 0.11209E-02
rms(prec ) = 0.14627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
7.5700 3.7280 2.3100 2.3100 1.7891 1.0179 1.0179 1.1403 1.0654 1.0654
0.9052 0.9052 0.8598 0.8598 0.5576 0.5576 0.2773 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.31057312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17910579
PAW double counting = 18924.58901136 -18780.12364466
entropy T*S EENTRO = 0.04979506
eigenvalues EBANDS = -2133.86469827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50700853 eV
energy without entropy = -383.55680359 energy(sigma->0) = -383.52360688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2000767E-02 (-0.1000350E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1479824 magnetization
Broyden mixing:
rms(total) = 0.78596E-03 rms(broyden)= 0.78376E-03
rms(prec ) = 0.96597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
7.8781 4.3620 2.5533 2.5533 1.5346 1.5346 0.9732 0.9732 1.0956 1.0543
1.0543 0.8879 0.8879 0.8014 0.8014 0.5576 0.5576 0.2773 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.44935241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17484814
PAW double counting = 18923.97397100 -18779.50842383
entropy T*S EENTRO = 0.04979929
eigenvalues EBANDS = -2133.72384680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50900930 eV
energy without entropy = -383.55880858 energy(sigma->0) = -383.52560906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7893913E-03 (-0.3209018E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1479287 magnetization
Broyden mixing:
rms(total) = 0.76217E-03 rms(broyden)= 0.76106E-03
rms(prec ) = 0.87309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
8.1315 4.6055 2.6712 2.6712 1.6611 1.6611 1.0258 1.0258 1.1798 1.1386
1.1386 0.9084 0.9084 0.8027 0.8021 0.8021 0.5576 0.5576 0.2773 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.50651000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17385411
PAW double counting = 18924.05498913 -18779.58945631
entropy T*S EENTRO = 0.04979499
eigenvalues EBANDS = -2133.66646592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50979869 eV
energy without entropy = -383.55959368 energy(sigma->0) = -383.52639702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3778452E-03 (-0.1770755E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1479886 magnetization
Broyden mixing:
rms(total) = 0.46053E-03 rms(broyden)= 0.45979E-03
rms(prec ) = 0.53272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
8.3282 5.0328 2.6243 2.6243 1.8069 1.8069 1.0151 1.0151 1.1500 1.1500
1.1443 0.8949 0.8949 0.8305 0.8305 0.8123 0.8123 0.5576 0.5576 0.2773
0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.54766436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17358830
PAW double counting = 18923.04292971 -18778.57731602
entropy T*S EENTRO = 0.04980426
eigenvalues EBANDS = -2133.62551373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51017653 eV
energy without entropy = -383.55998080 energy(sigma->0) = -383.52677796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1140787E-03 (-0.4865935E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479839 magnetization
Broyden mixing:
rms(total) = 0.40440E-03 rms(broyden)= 0.40410E-03
rms(prec ) = 0.45075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
8.3913 5.1693 2.6898 2.6520 1.7521 1.7521 1.0050 1.0050 1.2536 1.1277
1.1277 0.9947 0.9947 0.9240 0.9240 0.2773 0.5576 0.5576 0.4454 0.7872
0.7872 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.56211044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17355429
PAW double counting = 18923.36840519 -18778.90293509
entropy T*S EENTRO = 0.04980238
eigenvalues EBANDS = -2133.61100225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51029061 eV
energy without entropy = -383.56009299 energy(sigma->0) = -383.52689141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7490165E-04 (-0.2103948E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479995 magnetization
Broyden mixing:
rms(total) = 0.40091E-03 rms(broyden)= 0.40033E-03
rms(prec ) = 0.44894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.5463 5.7415 3.1087 2.5199 2.1271 2.1271 1.3485 1.3485 1.0390 1.0390
1.1825 0.2773 0.9496 0.9496 0.5576 0.5576 0.4454 1.0110 1.0110 0.8730
0.8730 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.56736666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17341165
PAW double counting = 18923.40776951 -18778.94233959
entropy T*S EENTRO = 0.04980510
eigenvalues EBANDS = -2133.60564082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036551 eV
energy without entropy = -383.56017061 energy(sigma->0) = -383.52696721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1082431E-03 (-0.6025471E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479585 magnetization
Broyden mixing:
rms(total) = 0.26337E-03 rms(broyden)= 0.26305E-03
rms(prec ) = 0.28555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
8.5541 6.0133 3.3238 2.4469 2.3301 1.7233 1.4408 1.1588 1.1588 1.2439
1.0314 1.0314 1.0866 1.0866 0.2773 0.5576 0.5576 0.9054 0.9054 0.4454
0.8122 0.8122 0.7926 0.7926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.58117388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17346052
PAW double counting = 18923.45321750 -18778.98789827
entropy T*S EENTRO = 0.04979686
eigenvalues EBANDS = -2133.59187180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51047376 eV
energy without entropy = -383.56027062 energy(sigma->0) = -383.52707271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2101336E-04 (-0.1246699E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479513 magnetization
Broyden mixing:
rms(total) = 0.16769E-03 rms(broyden)= 0.16711E-03
rms(prec ) = 0.18288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
8.6422 6.0902 3.5415 2.4896 2.4896 1.6847 1.6847 1.2875 1.2875 1.0230
1.0230 0.2773 1.0937 1.0937 1.0773 0.5576 0.5576 0.4454 0.9182 0.9182
0.8729 0.8729 0.7873 0.7563 0.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.58776570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17352834
PAW double counting = 18923.33757365 -18778.87223465
entropy T*S EENTRO = 0.04980006
eigenvalues EBANDS = -2133.58539177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51049477 eV
energy without entropy = -383.56029483 energy(sigma->0) = -383.52709479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1878655E-04 (-0.1220744E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479690 magnetization
Broyden mixing:
rms(total) = 0.13192E-03 rms(broyden)= 0.13176E-03
rms(prec ) = 0.14549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
8.6653 6.3058 3.7848 2.5676 2.5676 1.7982 1.7982 1.2476 1.2476 0.2773
1.0095 1.0095 1.1355 1.1355 1.1124 1.0435 1.0435 0.5576 0.5576 0.9021
0.9021 0.4454 0.7838 0.7838 0.8024 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.59421530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17355361
PAW double counting = 18923.27501939 -18778.80962746
entropy T*S EENTRO = 0.04980238
eigenvalues EBANDS = -2133.57904150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51051356 eV
energy without entropy = -383.56031594 energy(sigma->0) = -383.52711435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1697863E-04 (-0.4615189E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1479686 magnetization
Broyden mixing:
rms(total) = 0.73749E-04 rms(broyden)= 0.73686E-04
rms(prec ) = 0.81953E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.7913 6.6564 4.4286 2.6834 2.5933 1.9881 1.6598 1.6598 1.2134 1.2134
1.0088 1.0088 1.1505 1.1505 0.2773 0.5576 0.5576 0.4454 0.9086 0.9086
0.9209 0.9209 0.9355 0.8556 0.8556 0.8136 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.60001517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17356040
PAW double counting = 18923.32752169 -18778.86213068
entropy T*S EENTRO = 0.04980209
eigenvalues EBANDS = -2133.57326417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51053054 eV
energy without entropy = -383.56033262 energy(sigma->0) = -383.52713123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8858589E-05 (-0.3495897E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1479686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.73228971
-Hartree energ DENC = -20350.60352732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17356506
PAW double counting = 18923.33616043 -18778.87076162
entropy T*S EENTRO = 0.04980139
eigenvalues EBANDS = -2133.56977264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51053939 eV
energy without entropy = -383.56034079 energy(sigma->0) = -383.52713986
--------------------------------------------------------------------------------------------------------
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 -57.5898 2 -57.4257 3 -57.9705 4 -57.6515 5 -57.5685
6 -58.0257 7 -93.0717 8 -93.5263 9 -93.0564 10 -92.7914
11 -92.7786 12 -93.1766 13 -93.5791 14 -93.1361 15 -92.8289
16 -92.7978 17 -79.3721 18 -79.7157 19 -80.4339 20 -80.2505
21 -79.5029 22 -79.8117 23 -80.4999 24 -80.2999 25 -71.9824
26 -72.2311 27 -72.2538 28 -71.9452 29 -72.1618 30 -72.3325
31 -41.7068 32 -41.6131 33 -43.4153 34 -41.2223 35 -41.1767
36 -41.2826 37 -41.7673 38 -41.8015 39 -41.7374 40 -44.7570
41 -44.6920 42 -39.7637 43 -39.7398 44 -39.7015 45 -39.7721
46 -39.7217 47 -39.8091 48 -42.9242 49 -42.9416 50 -42.9186
51 -42.9687 52 -41.7684 53 -41.6812 54 -43.5387 55 -41.3799
56 -41.3175 57 -41.4598 58 -41.8201 59 -41.8503 60 -41.7990
61 -44.8232 62 -44.7416 63 -39.9199 64 -39.8390 65 -39.8466
66 -39.8312 67 -39.7451 68 -39.8037 69 -42.9074 70 -42.9119
71 -43.0427 72 -43.0600
E-fermi : -5.1904 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0627 2.00000
2 -25.0104 2.00000
3 -24.5161 2.00000
4 -24.4546 2.00000
5 -24.1572 2.00000
6 -24.0656 2.00000
7 -23.6481 2.00000
8 -23.5332 2.00000
9 -20.5245 2.00000
10 -20.5127 2.00000
11 -20.3306 2.00000
12 -20.3245 2.00000
13 -19.5613 2.00000
14 -19.5419 2.00000
15 -17.2978 2.00000
16 -17.2315 2.00000
17 -16.8048 2.00000
18 -16.7033 2.00000
19 -16.3991 2.00000
20 -16.2790 2.00000
21 -13.7142 2.00000
22 -13.5966 2.00000
23 -13.3724 2.00000
24 -13.2342 2.00000
25 -12.8117 2.00000
26 -12.7695 2.00000
27 -12.5649 2.00000
28 -12.5140 2.00000
29 -12.2679 2.00000
30 -12.1404 2.00000
31 -11.7052 2.00000
32 -11.6273 2.00000
33 -11.4508 2.00000
34 -11.3577 2.00000
35 -11.3094 2.00000
36 -11.3079 2.00000
37 -10.5644 2.00000
38 -10.5203 2.00000
39 -10.2458 2.00000
40 -10.1792 2.00000
41 -10.0106 2.00000
42 -9.9271 2.00000
43 -9.8550 2.00000
44 -9.7871 2.00000
45 -9.6621 2.00000
46 -9.6343 2.00000
47 -9.5561 2.00000
48 -9.4944 2.00000
49 -9.4563 2.00000
50 -9.3904 2.00000
51 -9.2761 2.00000
52 -9.1770 2.00000
53 -9.1579 2.00000
54 -9.0999 2.00000
55 -9.0844 2.00000
56 -8.9491 2.00000
57 -8.8030 2.00000
58 -8.7227 2.00000
59 -8.6459 2.00000
60 -8.6352 2.00000
61 -8.4758 2.00000
62 -8.4478 2.00000
63 -8.2270 2.00000
64 -8.1923 2.00000
65 -8.1068 2.00000
66 -8.0767 2.00000
67 -7.9312 2.00000
68 -7.9292 2.00000
69 -7.8607 2.00000
70 -7.7946 2.00000
71 -7.5350 2.00000
72 -7.4712 2.00000
73 -7.4306 2.00000
74 -7.3544 2.00000
75 -7.1970 2.00000
76 -7.1054 2.00000
77 -7.0746 2.00000
78 -7.0436 2.00000
79 -6.8764 2.00000
80 -6.8588 2.00000
81 -6.7692 2.00000
82 -6.7350 2.00000
83 -6.7091 2.00000
84 -6.5695 2.00000
85 -6.0991 2.00000
86 -6.0458 2.00000
87 -5.9582 2.00000
88 -5.8989 2.00001
89 -5.3995 2.05846
90 -5.3923 2.05226
91 -5.3509 1.98142
92 -5.3270 1.90785
93 -0.8344 -0.00000
94 -0.7669 -0.00000
95 -0.3734 -0.00000
96 -0.3363 -0.00000
97 -0.2049 -0.00000
98 -0.1085 -0.00000
99 -0.0584 -0.00000
100 -0.0376 -0.00000
101 0.1425 0.00000
102 0.2415 0.00000
103 0.2851 0.00000
104 0.3367 0.00000
105 0.3763 0.00000
106 0.4070 0.00000
107 0.5143 0.00000
108 0.5235 0.00000
109 0.5457 0.00000
110 0.6037 0.00000
111 0.6377 0.00000
112 0.6621 0.00000
113 0.6754 0.00000
114 0.7001 0.00000
115 0.7516 0.00000
116 0.7668 0.00000
117 0.8003 0.00000
118 0.8180 0.00000
119 0.8315 0.00000
120 0.8476 0.00000
121 0.9065 0.00000
122 0.9206 0.00000
123 0.9228 0.00000
124 1.0396 0.00000
125 1.0509 0.00000
126 1.0828 0.00000
127 1.0968 0.00000
128 1.1123 0.00000
129 1.1475 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 0.003
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 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 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.19401 3706.90283 5241.62255 607.14932 -453.69680 1366.54116
Hartree 7036.52071 5836.86707 7477.21564 508.42042 -380.79638 1321.89804
E(xc) -723.82558 -724.06281 -723.87533 0.28196 -0.29703 -0.09480
Local -14073.52101-11532.83970-14685.82804 -1107.52379 812.78839 -2690.37396
n-local -65.30371 -62.99063 -64.62581 -0.07142 -0.29890 -1.37771
augment 10.96973 10.21081 10.07029 -0.36323 1.46811 -0.04851
Kinetic 2746.06533 2742.10313 2721.50284 -7.71982 20.76246 3.37950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1377696 -11.0465571 -11.1551200 0.1734328 -0.0701443 -0.0762740
in kB -1.9827424 -1.9665048 -1.9858311 0.0308745 -0.0124871 -0.0135783
external PRESSURE = -1.9783595 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.186E-04 -.268E-04 0.347E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.312E+00 -.304E+01 -.262E+00 0.367E-04 -.165E-04 -.192E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 0.153E-04 0.279E-04 0.218E-04
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0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.543E+02 0.871E+02 -.284E+01 0.579E+00 0.126E+01 0.596E-04 -.172E-04 0.203E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 0.208E-04 -.100E-03 0.551E-04
0.801E+02 0.546E+02 -.165E+01 -.823E+02 -.564E+02 0.469E-01 0.217E+01 0.182E+01 0.160E+01 0.158E-04 -.241E-04 -.692E-04
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.139E+00 0.287E+01 -.161E+01 -.212E-04 -.316E-04 0.741E-04
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-.388E+02 -.874E+02 -.565E+02 0.368E+02 0.870E+02 0.591E+02 0.206E+01 0.403E+00 -.262E+01 0.276E-05 -.988E-04 0.222E-04
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0.576E+02 0.972E+02 0.867E+02 -.594E+02 -.976E+02 -.883E+02 0.180E+01 0.435E+00 0.165E+01 0.131E-03 0.709E-04 0.144E-03
0.806E+02 0.108E+03 -.992E+02 -.819E+02 -.108E+03 0.101E+03 0.143E+01 0.211E+00 -.178E+01 0.141E-03 0.128E-05 -.215E-03
-.911E+02 -.653E+02 0.260E+03 0.127E+03 0.626E+02 -.270E+03 -.360E+02 0.264E+01 0.104E+02 0.863E-04 -.811E-04 -.351E-04
0.690E+02 -.557E+02 -.104E+03 -.759E+02 0.528E+02 0.121E+03 0.689E+01 0.292E+01 -.176E+02 0.588E-04 -.639E-04 -.100E-05
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.880E+01 -.167E+01 -.177E-04 -.954E-04 0.109E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.859E+01 0.189E-04 -.958E-04 0.109E-03
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0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.311E+01 0.791E-05 -.827E-05 0.846E-06
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-.322E+02 0.126E+03 0.263E+00 0.312E+02 -.126E+03 0.802E-01 0.103E+01 0.660E+00 -.412E+00 0.779E-04 -.410E-04 -.504E-04
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.109E-04 -.267E-07 0.175E-04
0.826E+01 -.737E+02 -.428E+02 -.712E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.651E-05 -.327E-05 0.161E-04
0.446E+02 -.463E+02 0.774E+02 -.507E+02 0.496E+02 -.813E+02 0.614E+01 -.334E+01 0.395E+01 0.577E-04 -.352E-04 0.204E-04
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.108E-04 -.357E-05 -.846E-05
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.166E-04 -.437E-05 0.112E-06
0.710E+02 0.143E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.103E-04 0.583E-05 -.116E-04
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.592E-05 0.400E-05 0.262E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.130E-04 -.352E-05 -.327E-05
0.635E+02 -.602E+02 0.932E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.255E-04 0.646E-05 -.345E-04
0.112E+03 0.347E+00 -.450E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.133E-05 -.113E-04 0.223E-04
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0.698E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.625E-01 -.245E+01 -.190E+01 0.332E-05 -.972E-05 0.105E-04
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 -.531E-05 -.267E-04 0.240E-05
-.811E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.119E+00 0.728E+00 0.299E+01 -.617E-05 -.205E-04 -.102E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.263E+00 0.194E+01 0.205E+01 0.124E+01 0.118E-04 0.553E-05 -.501E-05
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.558E-05 0.561E-05 -.140E-04
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 0.322E-04 -.846E-05 0.100E-04
-.193E+02 -.432E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.159E-04 -.162E-04 -.203E-04
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.217E+01 0.492E+01 0.475E-04 0.202E-04 -.556E-04
-.338E+01 -.540E+02 -.596E+02 0.453E+01 0.572E+02 0.659E+02 -.116E+01 -.320E+01 -.633E+01 0.669E-05 0.258E-04 0.598E-04
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.548E+00 -.105E+00 -.523E+01 -.557E-05 -.265E-06 0.865E-06
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.489E+01 0.181E+01 0.843E+00 -.122E-04 -.867E-05 -.959E-05
-.356E+02 -.624E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.654E-05 -.208E-04 -.984E-05
0.154E+02 -.368E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.307E-01 0.998E+00 -.529E+01 0.373E-05 0.196E-05 0.344E-06
0.442E+02 0.251E+02 0.648E+01 -.474E+02 -.288E+02 -.881E+01 0.325E+01 0.365E+01 0.234E+01 0.271E-04 -.161E-05 0.154E-04
0.414E+02 -.642E+02 -.978E+01 -.435E+02 0.690E+02 0.900E+01 0.213E+01 -.482E+01 0.780E+00 0.145E-04 -.103E-04 0.132E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.130E-05 -.653E-05 0.407E-05
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.230E+00 -.556E+00 -.532E+01 0.195E-05 -.147E-04 0.504E-04
0.623E+02 -.143E+02 -.399E+00 -.671E+02 0.120E+02 -.705E+00 0.474E+01 0.232E+01 0.111E+01 -.141E-04 -.298E-04 0.698E-05
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.129E-04 0.458E-06 -.389E-04
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.768E+02 -.341E+00 -.605E+01 -.568E+01 -.113E-04 -.145E-04 0.247E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 -.186E-05 -.123E-04 0.925E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.120E-04 -.161E-04 -.155E-04
0.379E+02 0.429E+02 -.415E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.981E+00 0.206E-04 0.905E-05 0.444E-05
0.764E+01 0.884E+00 0.518E+02 -.818E+01 0.902E+00 -.542E+02 0.543E+00 -.179E+01 0.249E+01 0.204E-04 -.586E-05 0.227E-04
0.385E+02 -.322E+01 -.270E+02 -.408E+02 0.523E+01 0.272E+02 0.231E+01 -.201E+01 -.206E+00 0.218E-04 -.546E-05 -.158E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.402E+00 0.217E-04 0.102E-04 -.354E-04
-.276E+02 -.580E+02 -.549E+02 0.290E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.167E+01 -.145E-05 -.140E-04 -.270E-04
-.752E+02 0.571E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.751E-05 0.911E-05 -.388E-04
-.699E+02 0.114E+02 0.647E+02 0.750E+02 -.991E+01 -.694E+02 -.516E+01 -.154E+01 0.478E+01 -.260E-04 0.203E-04 0.424E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.144E-04 0.621E-04 -.972E-05
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.322E+02 0.313E-12 0.313E-12 -.163E-12 -.393E+02 0.588E+02 0.322E+02 0.561E-03 -.153E-02 -.142E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15223 10.57459 4.64750 0.004524 0.000846 -0.001249
7.71165 7.97151 3.91513 -0.001008 -0.004829 0.003844
3.80547 9.14951 3.16648 -0.001002 0.001311 0.000803
19.65295 12.74166 7.54229 0.004922 0.009386 0.000431
16.75585 11.58828 7.56109 0.004572 -0.000375 0.007125
18.15493 15.48452 7.54094 -0.000406 0.000759 0.000514
7.77031 9.83515 4.02105 0.002708 -0.004305 -0.005836
4.75115 10.74422 3.43295 -0.001723 -0.001355 0.000452
10.51518 10.81894 5.16144 -0.009948 -0.006392 -0.001405
13.18942 9.52859 5.17214 0.006148 -0.000845 0.001686
10.94625 8.47686 7.02781 -0.001568 -0.008505 -0.002904
18.46830 11.46512 6.82421 0.005820 0.000485 0.005405
19.58221 14.47496 6.87016 -0.008111 -0.000375 -0.007386
19.37750 8.41323 6.76959 0.025882 0.006514 0.017425
17.43261 6.38421 5.71338 -0.022328 0.039883 0.010017
17.27669 7.30257 8.63506 0.050704 0.010590 0.115329
8.14873 10.49716 2.55399 -0.000311 -0.006012 -0.003784
8.97072 10.23965 5.08469 0.000830 0.000687 -0.000865
5.48618 11.25959 2.01841 -0.003263 -0.002716 -0.003470
3.69145 11.96756 3.83664 -0.000052 -0.001170 0.004779
18.39899 11.63133 5.17956 -0.010144 0.001181 0.003269
19.06016 9.97055 7.18817 0.001809 0.004209 -0.004379
19.45255 14.26004 5.21258 0.001303 0.001866 0.003353
21.01044 15.30277 7.10427 0.002386 0.004502 -0.004462
11.55732 9.56066 5.78555 -0.002637 0.000441 0.006734
10.07148 9.23202 8.30880 -0.001922 0.000043 0.001418
13.84880 11.12256 5.26493 0.002569 0.003011 -0.004702
18.01853 7.36954 7.04262 -0.004625 -0.023229 -0.068975
18.33435 7.67838 9.94213 -0.013335 -0.003038 -0.029353
18.48145 5.13097 5.15387 0.002230 -0.012456 -0.009567
5.80452 10.00201 5.52461 -0.002279 0.001629 0.000735
6.38813 11.59100 5.01005 0.000132 0.004980 -0.002306
7.38297 10.89885 2.09208 0.001389 -0.000165 -0.002197
7.55711 7.51124 4.90245 -0.003383 -0.004371 0.004015
8.66318 7.59047 3.51373 -0.001304 0.001055 0.001880
6.90861 7.62901 3.24474 -0.002499 0.003894 -0.000355
3.01011 9.27368 2.41554 0.000077 0.000871 -0.000032
3.33945 8.79478 4.09934 -0.003119 0.000643 -0.001937
4.47809 8.35368 2.81216 -0.003749 -0.000036 0.000689
4.93194 11.72253 1.37048 -0.005188 0.001824 -0.000490
2.84010 11.71979 4.22773 -0.001466 -0.002418 0.003056
11.00616 11.21811 3.81336 0.005946 0.005729 -0.004392
10.48057 11.99532 6.07690 0.001233 0.008762 0.007873
13.91009 8.48104 5.96140 -0.001032 -0.004996 -0.003274
13.25321 9.18254 3.72108 -0.002786 -0.007014 -0.011221
10.00148 7.49343 6.42376 0.007213 0.004516 -0.000943
12.12971 7.79119 7.61709 0.003746 0.000721 -0.001203
9.12309 9.56204 8.14454 -0.004309 -0.004015 -0.005268
10.55132 9.84038 8.96852 -0.001297 0.003906 0.002615
14.53521 11.42238 4.57598 0.003513 -0.004772 -0.009232
14.02354 11.56706 6.16325 -0.009194 -0.000741 -0.000534
19.52937 12.77299 8.63857 0.002229 -0.001220 -0.000133
20.67521 12.36691 7.35571 0.004157 0.003740 -0.002863
18.76910 12.47814 4.85182 -0.001932 -0.002032 0.001831
16.75991 11.38953 8.64303 -0.001520 0.003467 0.011666
16.09487 10.84899 7.08373 0.006494 -0.007170 0.007902
16.32258 12.58729 7.39737 0.000012 -0.000289 0.002710
18.13221 16.49291 7.09958 0.001087 0.000321 0.001071
18.21642 15.59483 8.63506 -0.000701 0.003849 0.000397
17.19299 15.00117 7.31271 0.000360 0.002660 0.002469
19.69420 15.00777 4.64332 0.001143 -0.002955 0.001107
21.02121 16.00326 7.77392 -0.000803 0.002621 0.000485
19.72392 8.31183 5.31844 -0.002966 -0.000051 0.001003
20.55335 8.00557 7.59194 -0.001529 0.002052 -0.003256
16.17834 5.74573 6.20674 0.006212 0.005108 -0.000728
17.18622 7.24239 4.52020 0.004814 -0.002470 0.006231
16.16182 8.29058 8.73283 -0.010036 -0.003139 -0.004180
16.76202 5.91405 8.81509 0.001613 -0.004735 -0.008221
18.53115 8.65077 10.16759 -0.007171 -0.024683 -0.010795
19.14513 7.09598 10.14036 -0.021313 0.017483 -0.007507
19.21996 5.35245 4.49052 0.005010 0.001051 -0.012433
18.76791 4.37575 5.77238 -0.000827 -0.013723 0.001521
-----------------------------------------------------------------------------------
total drift: -0.016780 -0.012790 0.024100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5105393948 eV
energy without entropy= -383.5603407866 energy(sigma->0) = -383.52713986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
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 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 727.199
User time (sec): 647.385
System time (sec): 79.814
Elapsed time (sec): 729.303
Maximum memory used (kb): 1307380.
Average memory used (kb): N/A
Minor page faults: 380963
Major page faults: 0
Voluntary context switches: 13781