iterations/neb0_image02_iter7_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:42:51
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- 58 1.10 60 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 1.73
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75
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 0.347- 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- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.73
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)
0.205071410 0.528730760 0.309842960
0.257048290 0.398591670 0.261004710
0.126846460 0.457473360 0.211094740
0.655096860 0.637058460 0.502798590
0.558523810 0.579401250 0.504101340
0.605168250 0.774238730 0.502730780
0.258994130 0.491761610 0.268086540
0.158367770 0.537216970 0.228855320
0.350518910 0.540985640 0.344098960
0.439641290 0.476434500 0.344789760
0.364887600 0.423844850 0.468539780
0.615609470 0.573252730 0.454949450
0.652765480 0.723765710 0.458057620
0.645889410 0.420649520 0.451278890
0.581098250 0.319166030 0.380863590
0.575868210 0.365104440 0.575475820
0.271620940 0.524860070 0.170264430
0.299028350 0.511977460 0.338980680
0.182872330 0.562979560 0.134563710
0.123047920 0.598374280 0.255776740
0.613300130 0.581556990 0.345304970
0.635339610 0.498526100 0.479213880
0.648414780 0.712989030 0.347482670
0.700331800 0.765134890 0.473624660
0.385252410 0.478035220 0.385686150
0.335716770 0.461602820 0.553919920
0.461617770 0.556100540 0.350985000
0.600617110 0.368513990 0.469642470
0.611188480 0.383941120 0.662917660
0.616037240 0.256568730 0.343610530
0.193487750 0.500101470 0.368293450
0.212939360 0.579542390 0.333999130
0.246101440 0.544941960 0.139473560
0.251906030 0.375563510 0.326817860
0.288776830 0.379513540 0.234246480
0.230291270 0.381448670 0.216323310
0.100337580 0.463686210 0.161035860
0.111315430 0.439738860 0.273294620
0.149272960 0.417681690 0.187475760
0.164400910 0.586122950 0.091371270
0.094673900 0.585991600 0.281843520
0.366865380 0.560895450 0.254248680
0.349351940 0.599741690 0.405100530
0.463668610 0.424059440 0.397426110
0.441774200 0.459135100 0.248102750
0.333376910 0.374666210 0.428247540
0.404318510 0.389560070 0.507801720
0.304104690 0.478106270 0.542978450
0.351706230 0.492012270 0.597889800
0.484502820 0.571124080 0.305092750
0.467459650 0.578359600 0.410874970
0.650978620 0.638651930 0.575913810
0.689167060 0.618350960 0.490386480
0.625641120 0.623918600 0.323444980
0.558663410 0.569478680 0.576170490
0.536500000 0.542459310 0.472247280
0.544084680 0.629369050 0.493154690
0.604405750 0.824640180 0.473304440
0.607214450 0.779737500 0.575672870
0.573094650 0.750055030 0.487511030
0.656475280 0.750398930 0.309544190
0.700706950 0.800153010 0.518250040
0.657467700 0.415593660 0.354560700
0.685120410 0.400272800 0.506144260
0.539275260 0.287282540 0.413776330
0.572869660 0.362123360 0.301328110
0.538730680 0.414531540 0.582186190
0.558734180 0.295703390 0.587675150
0.617703440 0.432538030 0.677835200
0.638166940 0.354797110 0.676021600
0.640665720 0.267621730 0.299373210
0.625598290 0.218795520 0.384826620
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)
0.20507141 0.52873076 0.30984296
0.25704829 0.39859167 0.26100471
0.12684646 0.45747336 0.21109474
0.65509686 0.63705846 0.50279859
0.55852381 0.57940125 0.50410134
0.60516825 0.77423873 0.50273078
0.25899413 0.49176161 0.26808654
0.15836777 0.53721697 0.22885532
0.35051891 0.54098564 0.34409896
0.43964129 0.47643450 0.34478976
0.36488760 0.42384485 0.46853978
0.61560947 0.57325273 0.45494945
0.65276548 0.72376571 0.45805762
0.64588941 0.42064952 0.45127889
0.58109825 0.31916603 0.38086359
0.57586821 0.36510444 0.57547582
0.27162094 0.52486007 0.17026443
0.29902835 0.51197746 0.33898068
0.18287233 0.56297956 0.13456371
0.12304792 0.59837428 0.25577674
0.61330013 0.58155699 0.34530497
0.63533961 0.49852610 0.47921388
0.64841478 0.71298903 0.34748267
0.70033180 0.76513489 0.47362466
0.38525241 0.47803522 0.38568615
0.33571677 0.46160282 0.55391992
0.46161777 0.55610054 0.35098500
0.60061711 0.36851399 0.46964247
0.61118848 0.38394112 0.66291766
0.61603724 0.25656873 0.34361053
0.19348775 0.50010147 0.36829345
0.21293936 0.57954239 0.33399913
0.24610144 0.54494196 0.13947356
0.25190603 0.37556351 0.32681786
0.28877683 0.37951354 0.23424648
0.23029127 0.38144867 0.21632331
0.10033758 0.46368621 0.16103586
0.11131543 0.43973886 0.27329462
0.14927296 0.41768169 0.18747576
0.16440091 0.58612295 0.09137127
0.09467390 0.58599160 0.28184352
0.36686538 0.56089545 0.25424868
0.34935194 0.59974169 0.40510053
0.46366861 0.42405944 0.39742611
0.44177420 0.45913510 0.24810275
0.33337691 0.37466621 0.42824754
0.40431851 0.38956007 0.50780172
0.30410469 0.47810627 0.54297845
0.35170623 0.49201227 0.59788980
0.48450282 0.57112408 0.30509275
0.46745965 0.57835960 0.41087497
0.65097862 0.63865193 0.57591381
0.68916706 0.61835096 0.49038648
0.62564112 0.62391860 0.32344498
0.55866341 0.56947868 0.57617049
0.53650000 0.54245931 0.47224728
0.54408468 0.62936905 0.49315469
0.60440575 0.82464018 0.47330444
0.60721445 0.77973750 0.57567287
0.57309465 0.75005503 0.48751103
0.65647528 0.75039893 0.30954419
0.70070695 0.80015301 0.51825004
0.65746770 0.41559366 0.35456070
0.68512041 0.40027280 0.50614426
0.53927526 0.28728254 0.41377633
0.57286966 0.36212336 0.30132811
0.53873068 0.41453154 0.58218619
0.55873418 0.29570339 0.58767515
0.61770344 0.43253803 0.67783520
0.63816694 0.35479711 0.67602160
0.64066572 0.26762173 0.29937321
0.62559829 0.21879552 0.38482662
position of ions in cartesian coordinates (Angst):
6.15214230 10.57461520 4.64764440
7.71144870 7.97183340 3.91507065
3.80539380 9.14946720 3.16642110
19.65290580 12.74116920 7.54197885
16.75571430 11.58802500 7.56152010
18.15504750 15.48477460 7.54096170
7.76982390 9.83523220 4.02129810
4.75103310 10.74433940 3.43282980
10.51556730 10.81971280 5.16148440
13.18923870 9.52869000 5.17184640
10.94662800 8.47689700 7.02809670
18.46828410 11.46505460 6.82424175
19.58296440 14.47531420 6.87086430
19.37668230 8.41299040 6.76918335
17.43294750 6.38332060 5.71295385
17.27604630 7.30208880 8.63213730
8.14862820 10.49720140 2.55396645
8.97085050 10.23954920 5.08471020
5.48616990 11.25959120 2.01845565
3.69143760 11.96748560 3.83665110
18.39900390 11.63113980 5.17957455
19.06018830 9.97052200 7.18820820
19.45244340 14.25978060 5.21224005
21.00995400 15.30269780 7.10436990
11.55757230 9.56070440 5.78529225
10.07150310 9.23205640 8.30879880
13.84853310 11.12201080 5.26477500
18.01851330 7.37027980 7.04463705
18.33565440 7.67882240 9.94376490
18.48111720 5.13137460 5.15415795
5.80463250 10.00202940 5.52440175
6.38818080 11.59084780 5.00998695
7.38304320 10.89883920 2.09210340
7.55718090 7.51127020 4.90226790
8.66330490 7.59027080 3.51369720
6.90873810 7.62897340 3.24484965
3.01012740 9.27372420 2.41553790
3.33946290 8.79477720 4.09941930
4.47818880 8.35363380 2.81213640
4.93202730 11.72245900 1.37056905
2.84021700 11.71983200 4.22765280
11.00596140 11.21790900 3.81373020
10.48055820 11.99483380 6.07650795
13.91005830 8.48118880 5.96139165
13.25322600 9.18270200 3.72154125
10.00130730 7.49332420 6.42371310
12.12955530 7.79120140 7.61702580
9.12314070 9.56212540 8.14467675
10.55118690 9.84024540 8.96834700
14.53508460 11.42248160 4.57639125
14.02378950 11.56719200 6.16312455
19.52935860 12.77303860 8.63870715
20.67501180 12.36701920 7.35579720
18.76923360 12.47837200 4.85167470
16.75990230 11.38957360 8.64255735
16.09500000 10.84918620 7.08370920
16.32254040 12.58738100 7.39732035
18.13217250 16.49280360 7.09956660
18.21643350 15.59475000 8.63509305
17.19283950 15.00110060 7.31266545
19.69425840 15.00797860 4.64316285
21.02120850 16.00306020 7.77375060
19.72403100 8.31187320 5.31841050
20.55361230 8.00545600 7.59216390
16.17825780 5.74565080 6.20664495
17.18608980 7.24246720 4.51992165
16.16192040 8.29063080 8.73279285
16.76202540 5.91406780 8.81512725
18.53110320 8.65076060 10.16752800
19.14500820 7.09594220 10.14032400
19.21997160 5.35243460 4.49059815
18.76794870 4.37591040 5.77239930
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2390
Maximum index for augmentation-charges 1427 (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) : 0.1448119E+04 (-0.4419357E+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 = 13993.90682519
-Hartree energ DENC = -19512.25318244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78498285
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00939853
eigenvalues EBANDS = -1103.17929532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.11868100 eV
energy without entropy = 1448.10928247 energy(sigma->0) = 1448.11554816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223633E+04 (-0.1146962E+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 = 13993.90682519
-Hartree energ DENC = -19512.25318244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78498285
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05744289
eigenvalues EBANDS = -2326.85986914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.48615155 eV
energy without entropy = 224.42870865 energy(sigma->0) = 224.46700392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873536E+03 (-0.5842256E+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 = 13993.90682519
-Hartree energ DENC = -19512.25318244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78498285
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03546776
eigenvalues EBANDS = -2914.19153983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86749427 eV
energy without entropy = -362.90296203 energy(sigma->0) = -362.87931686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060087E+02 (-0.7036402E+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 = 13993.90682519
-Hartree energ DENC = -19512.25318244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78498285
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938890
eigenvalues EBANDS = -2984.79633198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46836528 eV
energy without entropy = -433.50775419 energy(sigma->0) = -433.48149492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584135E+01 (-0.1581552E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2863700 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -19512.25318244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78498285
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961157
eigenvalues EBANDS = -2986.38068991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05250054 eV
energy without entropy = -435.09211211 energy(sigma->0) = -435.06570440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596846E+02 (-0.1480235E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3921357 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -19941.00338258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09573937
PAW double counting = 10122.48636397 -9976.99503394
entropy T*S EENTRO = 0.05055239
eigenvalues EBANDS = -2531.86680788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08403789 eV
energy without entropy = -389.13459028 energy(sigma->0) = -389.10088869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472897E+01 (-0.1319716E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1009871 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20083.76400244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30737705
PAW double counting = 15015.17367806 -14870.40394498
entropy T*S EENTRO = 0.03771365
eigenvalues EBANDS = -2393.11049286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61114073 eV
energy without entropy = -385.64885438 energy(sigma->0) = -385.62371195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1472571E+01 (-0.1967419E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1943907 magnetization
Broyden mixing:
rms(total) = 0.42926E+00 rms(broyden)= 0.42920E+00
rms(prec ) = 0.44891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.2463 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20157.11095089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31547350
PAW double counting = 17244.20754120 -17099.64950038
entropy T*S EENTRO = 0.04887733
eigenvalues EBANDS = -2322.09854087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13856933 eV
energy without entropy = -384.18744666 energy(sigma->0) = -384.15486177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5503794E+00 (-0.1079740E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1706746 magnetization
Broyden mixing:
rms(total) = 0.10221E+00 rms(broyden)= 0.10210E+00
rms(prec ) = 0.12209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.3199 1.0410 1.0410 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20238.79657902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38829079
PAW double counting = 18880.67595548 -18736.41390390
entropy T*S EENTRO = 0.02889829
eigenvalues EBANDS = -2243.61938231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58818988 eV
energy without entropy = -383.61708818 energy(sigma->0) = -383.59782265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6479922E-01 (-0.1238926E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1574778 magnetization
Broyden mixing:
rms(total) = 0.84247E-01 rms(broyden)= 0.84198E-01
rms(prec ) = 0.10094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.2709 1.2623 0.9129 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20260.18734187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04207884
PAW double counting = 19004.18556923 -18859.90628357
entropy T*S EENTRO = 0.03959669
eigenvalues EBANDS = -2222.84554077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52339066 eV
energy without entropy = -383.56298735 energy(sigma->0) = -383.53658956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2832922E-01 (-0.8530956E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1547581 magnetization
Broyden mixing:
rms(total) = 0.85570E-01 rms(broyden)= 0.85403E-01
rms(prec ) = 0.10039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.1536 1.6790 1.0881 1.0881 0.7444 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20273.17592246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23685901
PAW double counting = 18984.07088689 -18839.73146195
entropy T*S EENTRO = 0.04771612
eigenvalues EBANDS = -2210.09166982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49506144 eV
energy without entropy = -383.54277756 energy(sigma->0) = -383.51096681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2358417E-01 (-0.6493133E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1564225 magnetization
Broyden mixing:
rms(total) = 0.43629E-01 rms(broyden)= 0.43462E-01
rms(prec ) = 0.59345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.2211 2.2211 1.1574 1.1574 0.9572 0.5376 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20284.90546956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42752838
PAW double counting = 18968.04084018 -18823.66086790
entropy T*S EENTRO = 0.05137301
eigenvalues EBANDS = -2198.57341216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47147727 eV
energy without entropy = -383.52285028 energy(sigma->0) = -383.48860161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3369621E-02 (-0.1520665E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1536620 magnetization
Broyden mixing:
rms(total) = 0.90594E-01 rms(broyden)= 0.90419E-01
rms(prec ) = 0.10307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.3978 2.3978 1.0810 1.0810 0.8670 0.8670 0.6471 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20300.58985972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71084547
PAW double counting = 18970.54073911 -18826.12711434
entropy T*S EENTRO = 0.05188923
eigenvalues EBANDS = -2183.20313819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46810765 eV
energy without entropy = -383.51999688 energy(sigma->0) = -383.48540406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1582971E-01 (-0.2030476E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1518444 magnetization
Broyden mixing:
rms(total) = 0.31709E-01 rms(broyden)= 0.31435E-01
rms(prec ) = 0.40210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.5302 2.5302 1.0850 1.0850 0.8031 0.8031 0.7344 0.7344 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20310.32473548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87060782
PAW double counting = 18966.04360653 -18821.61613650
entropy T*S EENTRO = 0.04980102
eigenvalues EBANDS = -2173.62395212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45227794 eV
energy without entropy = -383.50207896 energy(sigma->0) = -383.46887828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4261861E-02 (-0.1242147E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1490745 magnetization
Broyden mixing:
rms(total) = 0.34509E-01 rms(broyden)= 0.34396E-01
rms(prec ) = 0.41638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.6915 2.6915 1.1071 1.1071 0.9820 0.9820 0.8725 0.5241 0.5241 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20317.80266656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96075470
PAW double counting = 18950.64237070 -18806.20085883
entropy T*S EENTRO = 0.04972968
eigenvalues EBANDS = -2166.25440028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45653980 eV
energy without entropy = -383.50626948 energy(sigma->0) = -383.47311636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3445535E-02 (-0.5338164E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1494909 magnetization
Broyden mixing:
rms(total) = 0.30421E-01 rms(broyden)= 0.30402E-01
rms(prec ) = 0.36118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
3.3064 2.5060 1.1520 1.1520 1.0363 0.9649 0.9649 0.5546 0.5546 0.5235
0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20325.45149359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04098408
PAW double counting = 18934.83833015 -18790.38444274
entropy T*S EENTRO = 0.05023334
eigenvalues EBANDS = -2158.70212736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45998533 eV
energy without entropy = -383.51021867 energy(sigma->0) = -383.47672978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4267426E-02 (-0.3329741E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1485899 magnetization
Broyden mixing:
rms(total) = 0.15694E-01 rms(broyden)= 0.15634E-01
rms(prec ) = 0.20088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.5418 2.4823 1.3053 1.3053 1.0064 1.0064 0.9736 0.9736 0.5885 0.5885
0.3402 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20332.74941990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12568025
PAW double counting = 18928.70999221 -18784.25049230
entropy T*S EENTRO = 0.04896589
eigenvalues EBANDS = -2151.49750970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46425276 eV
energy without entropy = -383.51321865 energy(sigma->0) = -383.48057472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9481516E-02 (-0.1645266E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1485180 magnetization
Broyden mixing:
rms(total) = 0.11949E-01 rms(broyden)= 0.11921E-01
rms(prec ) = 0.15196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
4.1418 2.4278 2.0850 1.0918 1.0918 1.1362 1.1362 0.8786 0.7923 0.5755
0.5755 0.3394 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20338.26022018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16000760
PAW double counting = 18922.18363958 -18777.72246683
entropy T*S EENTRO = 0.04987274
eigenvalues EBANDS = -2146.03309796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47373427 eV
energy without entropy = -383.52360702 energy(sigma->0) = -383.49035852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1137125E-01 (-0.1900745E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1484219 magnetization
Broyden mixing:
rms(total) = 0.69853E-02 rms(broyden)= 0.69246E-02
rms(prec ) = 0.88078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
5.4039 2.5475 2.4429 1.2124 1.2124 1.0109 1.0109 0.9327 0.9327 0.7887
0.5851 0.5851 0.3384 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20344.88247205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19150579
PAW double counting = 18916.08259062 -18771.61998903
entropy T*S EENTRO = 0.04944822
eigenvalues EBANDS = -2139.45471986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48510553 eV
energy without entropy = -383.53455374 energy(sigma->0) = -383.50158827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7578570E-02 (-0.1076318E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1486306 magnetization
Broyden mixing:
rms(total) = 0.56580E-02 rms(broyden)= 0.56556E-02
rms(prec ) = 0.65864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
5.9122 2.7127 2.3926 1.3112 1.3112 1.0925 1.0925 1.0928 0.8552 0.8552
0.5769 0.5769 0.6587 0.3384 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20348.33585552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20015126
PAW double counting = 18913.13556259 -18768.67081567
entropy T*S EENTRO = 0.04950579
eigenvalues EBANDS = -2136.01976333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49268410 eV
energy without entropy = -383.54218988 energy(sigma->0) = -383.50918602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5246537E-02 (-0.4286713E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1484836 magnetization
Broyden mixing:
rms(total) = 0.73271E-02 rms(broyden)= 0.73077E-02
rms(prec ) = 0.83693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
6.2145 2.8324 2.4052 1.4968 1.4968 1.2141 0.9985 0.9985 0.8857 0.8857
0.7874 0.7874 0.5759 0.5759 0.3385 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20349.34837309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19685499
PAW double counting = 18915.88372677 -18771.41885112
entropy T*S EENTRO = 0.04996218
eigenvalues EBANDS = -2135.00978115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49793063 eV
energy without entropy = -383.54789281 energy(sigma->0) = -383.51458469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4170448E-02 (-0.2515375E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483547 magnetization
Broyden mixing:
rms(total) = 0.21904E-02 rms(broyden)= 0.21692E-02
rms(prec ) = 0.27166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
6.9476 3.2898 2.4717 1.7175 1.7175 1.2200 1.0017 1.0017 0.9015 0.9015
0.8386 0.7476 0.7476 0.5759 0.5759 0.3385 0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20349.97049737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19090310
PAW double counting = 18919.89407325 -18775.42900240
entropy T*S EENTRO = 0.04963707
eigenvalues EBANDS = -2134.38574551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50210108 eV
energy without entropy = -383.55173815 energy(sigma->0) = -383.51864677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3429093E-02 (-0.2008050E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481761 magnetization
Broyden mixing:
rms(total) = 0.16046E-02 rms(broyden)= 0.16001E-02
rms(prec ) = 0.18787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
7.2660 3.5348 2.3641 1.9885 1.6551 1.2776 1.0421 1.0421 0.7574 0.7574
0.9181 0.9181 0.7941 0.7941 0.5758 0.5758 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.48382152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18676280
PAW double counting = 18923.80082975 -18779.33591091
entropy T*S EENTRO = 0.04960533
eigenvalues EBANDS = -2133.87152641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50553017 eV
energy without entropy = -383.55513550 energy(sigma->0) = -383.52206528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9535548E-03 (-0.2437869E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481579 magnetization
Broyden mixing:
rms(total) = 0.14392E-02 rms(broyden)= 0.14379E-02
rms(prec ) = 0.16765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
7.6213 3.9204 2.4203 2.4203 1.5745 1.5745 1.0705 1.0705 1.0283 1.0283
0.9577 0.8307 0.8307 0.7212 0.7212 0.5758 0.5758 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.58189221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18434936
PAW double counting = 18923.56485088 -18779.09975259
entropy T*S EENTRO = 0.04958607
eigenvalues EBANDS = -2133.77215603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50648373 eV
energy without entropy = -383.55606980 energy(sigma->0) = -383.52301242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1443472E-02 (-0.7373630E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1482317 magnetization
Broyden mixing:
rms(total) = 0.11197E-02 rms(broyden)= 0.11192E-02
rms(prec ) = 0.12863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
7.8235 4.2409 2.4260 2.4260 1.7386 1.7386 1.1189 1.0053 1.0053 0.8600
0.8600 0.9497 0.9243 0.9243 0.7572 0.7572 0.5758 0.5758 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.65867847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18048823
PAW double counting = 18922.72197087 -18778.25663603
entropy T*S EENTRO = 0.04957991
eigenvalues EBANDS = -2133.69318250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50792720 eV
energy without entropy = -383.55750711 energy(sigma->0) = -383.52445384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4407414E-03 (-0.1130979E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481803 magnetization
Broyden mixing:
rms(total) = 0.53301E-03 rms(broyden)= 0.53031E-03
rms(prec ) = 0.62818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
8.1478 4.5696 2.6557 2.6557 1.7333 1.7333 1.1298 1.1298 1.1172 1.1172
1.0556 0.8687 0.8687 0.8642 0.8642 0.7465 0.7465 0.5759 0.5759 0.3385
0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.72385210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18117222
PAW double counting = 18922.98304795 -18778.51802833
entropy T*S EENTRO = 0.04961858
eigenvalues EBANDS = -2133.62885705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50836794 eV
energy without entropy = -383.55798652 energy(sigma->0) = -383.52490747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3433888E-03 (-0.1423396E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481457 magnetization
Broyden mixing:
rms(total) = 0.55107E-03 rms(broyden)= 0.55079E-03
rms(prec ) = 0.62253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
8.2654 5.2370 2.7282 2.5513 1.7698 1.7698 1.1935 1.1744 1.1744 1.0535
1.0535 1.0587 1.0587 0.8190 0.8190 0.5758 0.5758 0.8681 0.7461 0.7461
0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.75663561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18078423
PAW double counting = 18922.53511165 -18778.07001359
entropy T*S EENTRO = 0.04960904
eigenvalues EBANDS = -2133.59609784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50871133 eV
energy without entropy = -383.55832037 energy(sigma->0) = -383.52524768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1339933E-03 (-0.4063785E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481543 magnetization
Broyden mixing:
rms(total) = 0.27656E-03 rms(broyden)= 0.27482E-03
rms(prec ) = 0.33260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.3867 5.3827 2.8033 2.6139 1.8356 1.8356 1.4676 1.1474 1.1474 1.1839
1.1839 0.9940 0.9940 0.8373 0.8373 0.9702 0.5758 0.5758 0.8059 0.7339
0.7339 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.77140676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18068172
PAW double counting = 18922.62877591 -18778.16375135
entropy T*S EENTRO = 0.04962642
eigenvalues EBANDS = -2133.58130204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50884532 eV
energy without entropy = -383.55847174 energy(sigma->0) = -383.52538746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8769726E-04 (-0.2459264E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481611 magnetization
Broyden mixing:
rms(total) = 0.27379E-03 rms(broyden)= 0.27331E-03
rms(prec ) = 0.31780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
8.5462 5.8189 3.1692 2.5392 1.8750 1.8750 1.4891 1.3106 1.3106 1.1675
1.1675 1.0158 1.0158 1.0409 0.8448 0.8448 0.5758 0.5758 0.8875 0.8875
0.7458 0.7458 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.79094174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18076297
PAW double counting = 18922.31857599 -18777.85355800
entropy T*S EENTRO = 0.04962345
eigenvalues EBANDS = -2133.56192647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50893302 eV
energy without entropy = -383.55855647 energy(sigma->0) = -383.52547417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5780815E-04 (-0.1927279E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481682 magnetization
Broyden mixing:
rms(total) = 0.19530E-03 rms(broyden)= 0.19485E-03
rms(prec ) = 0.21560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
8.7564 5.9116 3.5371 2.5343 2.5343 2.0679 1.4452 1.4452 1.2168 1.2168
1.1121 1.1121 1.0351 1.0351 0.8543 0.8543 0.9210 0.9210 0.5758 0.5758
0.8716 0.7435 0.7435 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.79914011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18061793
PAW double counting = 18922.20312992 -18777.73809148
entropy T*S EENTRO = 0.04961239
eigenvalues EBANDS = -2133.55365027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50899083 eV
energy without entropy = -383.55860322 energy(sigma->0) = -383.52552829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2879592E-04 (-0.1033611E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481730 magnetization
Broyden mixing:
rms(total) = 0.12114E-03 rms(broyden)= 0.12088E-03
rms(prec ) = 0.13380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.7679 6.4379 4.0485 2.6262 2.3423 2.3423 1.5058 1.5058 1.3176 1.3176
1.0733 1.0733 1.1458 1.1458 0.8488 0.8488 0.9192 0.9192 0.5758 0.5758
0.9502 0.8349 0.7402 0.7402 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.80754545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18060263
PAW double counting = 18922.23107901 -18777.76601267
entropy T*S EENTRO = 0.04961046
eigenvalues EBANDS = -2133.54528440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50901963 eV
energy without entropy = -383.55863008 energy(sigma->0) = -383.52555645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1296674E-04 (-0.6921396E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1481704 magnetization
Broyden mixing:
rms(total) = 0.10680E-03 rms(broyden)= 0.10644E-03
rms(prec ) = 0.11885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
8.8774 6.4712 4.3041 2.5599 2.4560 2.4560 1.5570 1.5570 1.3180 1.3180
1.2811 1.2811 1.0895 1.0895 0.9520 0.9520 0.8464 0.8464 0.5758 0.5758
0.9612 0.8651 0.8651 0.7441 0.7441 0.3385 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.80763079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18058709
PAW double counting = 18922.25905675 -18777.79398153
entropy T*S EENTRO = 0.04961124
eigenvalues EBANDS = -2133.54520613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50903259 eV
energy without entropy = -383.55864383 energy(sigma->0) = -383.52556967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6025411E-05 (-0.2957427E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1481704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90682519
-Hartree energ DENC = -20350.81005942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18061816
PAW double counting = 18922.30125278 -18777.83618162
entropy T*S EENTRO = 0.04961284
eigenvalues EBANDS = -2133.54281215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50903862 eV
energy without entropy = -383.55865146 energy(sigma->0) = -383.52557623
--------------------------------------------------------------------------------------------------------
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 -57.5897 2 -57.4250 3 -57.9707 4 -57.6505 5 -57.5662
6 -58.0255 7 -93.0707 8 -93.5269 9 -93.0564 10 -92.7890
11 -92.7791 12 -93.1740 13 -93.5795 14 -93.1356 15 -92.8346
16 -92.7993 17 -79.3702 18 -79.7115 19 -80.4348 20 -80.2518
21 -79.4999 22 -79.8082 23 -80.4937 24 -80.3085 25 -71.9820
26 -72.2311 27 -72.2548 28 -71.9479 29 -72.1614 30 -72.3300
31 -41.7098 32 -41.6152 33 -43.4157 34 -41.2216 35 -41.1723
36 -41.2838 37 -41.7683 38 -41.8012 39 -41.7367 40 -44.7593
41 -44.6954 42 -39.7686 43 -39.7491 44 -39.6986 45 -39.7752
46 -39.7177 47 -39.8132 48 -42.9248 49 -42.9444 50 -42.9202
51 -42.9653 52 -41.7641 53 -41.6833 54 -43.5299 55 -41.3855
56 -41.3183 57 -41.4554 58 -41.8223 59 -41.8502 60 -41.7954
61 -44.8141 62 -44.7528 63 -39.9232 64 -39.8276 65 -39.8496
66 -39.8338 67 -39.7415 68 -39.8081 69 -42.9139 70 -42.9195
71 -43.0394 72 -43.0586
E-fermi : -5.1907 XC(G=0): -1.0364 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0605 2.00000
2 -25.0125 2.00000
3 -24.5216 2.00000
4 -24.4569 2.00000
5 -24.1530 2.00000
6 -24.0616 2.00000
7 -23.6435 2.00000
8 -23.5295 2.00000
9 -20.5255 2.00000
10 -20.5138 2.00000
11 -20.3275 2.00000
12 -20.3259 2.00000
13 -19.5683 2.00000
14 -19.5412 2.00000
15 -17.2966 2.00000
16 -17.2320 2.00000
17 -16.8042 2.00000
18 -16.7038 2.00000
19 -16.3988 2.00000
20 -16.2791 2.00000
21 -13.7124 2.00000
22 -13.5974 2.00000
23 -13.3714 2.00000
24 -13.2339 2.00000
25 -12.8125 2.00000
26 -12.7711 2.00000
27 -12.5668 2.00000
28 -12.5157 2.00000
29 -12.2673 2.00000
30 -12.1401 2.00000
31 -11.7016 2.00000
32 -11.6267 2.00000
33 -11.4487 2.00000
34 -11.3569 2.00000
35 -11.3149 2.00000
36 -11.3078 2.00000
37 -10.5621 2.00000
38 -10.5211 2.00000
39 -10.2461 2.00000
40 -10.1799 2.00000
41 -10.0100 2.00000
42 -9.9275 2.00000
43 -9.8548 2.00000
44 -9.7873 2.00000
45 -9.6637 2.00000
46 -9.6337 2.00000
47 -9.5560 2.00000
48 -9.4954 2.00000
49 -9.4561 2.00000
50 -9.3919 2.00000
51 -9.2758 2.00000
52 -9.1728 2.00000
53 -9.1561 2.00000
54 -9.0996 2.00000
55 -9.0839 2.00000
56 -8.9493 2.00000
57 -8.8024 2.00000
58 -8.7227 2.00000
59 -8.6452 2.00000
60 -8.6312 2.00000
61 -8.4765 2.00000
62 -8.4482 2.00000
63 -8.2265 2.00000
64 -8.1908 2.00000
65 -8.1080 2.00000
66 -8.0772 2.00000
67 -7.9307 2.00000
68 -7.9295 2.00000
69 -7.8572 2.00000
70 -7.7955 2.00000
71 -7.5400 2.00000
72 -7.4717 2.00000
73 -7.4325 2.00000
74 -7.3548 2.00000
75 -7.1970 2.00000
76 -7.1070 2.00000
77 -7.0753 2.00000
78 -7.0434 2.00000
79 -6.8742 2.00000
80 -6.8588 2.00000
81 -6.7676 2.00000
82 -6.7357 2.00000
83 -6.7084 2.00000
84 -6.5679 2.00000
85 -6.0982 2.00000
86 -6.0439 2.00000
87 -5.9579 2.00000
88 -5.8998 2.00001
89 -5.4002 2.05874
90 -5.3876 2.04684
91 -5.3534 1.98668
92 -5.3274 1.90773
93 -0.8348 -0.00000
94 -0.7668 -0.00000
95 -0.3730 -0.00000
96 -0.3361 -0.00000
97 -0.2046 -0.00000
98 -0.1084 -0.00000
99 -0.0580 -0.00000
100 -0.0374 -0.00000
101 0.1427 0.00000
102 0.2419 0.00000
103 0.2852 0.00000
104 0.3368 0.00000
105 0.3768 0.00000
106 0.4071 0.00000
107 0.5151 0.00000
108 0.5236 0.00000
109 0.5460 0.00000
110 0.6038 0.00000
111 0.6384 0.00000
112 0.6626 0.00000
113 0.6755 0.00000
114 0.7005 0.00000
115 0.7518 0.00000
116 0.7669 0.00000
117 0.8007 0.00000
118 0.8182 0.00000
119 0.8324 0.00000
120 0.8472 0.00000
121 0.9066 0.00000
122 0.9207 0.00000
123 0.9233 0.00000
124 1.0393 0.00000
125 1.0512 0.00000
126 1.0824 0.00000
127 1.0974 0.00000
128 1.1124 0.00000
129 1.1474 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 -0.005 -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 -0.005 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
7.251 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -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 1.587 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 5045.37680 3707.38309 5241.13405 607.04724 -453.88373 1365.49867
Hartree 7036.65254 5836.83868 7477.32623 508.38960 -380.89910 1321.90821
E(xc) -723.83291 -724.06962 -723.88288 0.28328 -0.29600 -0.08737
Local -14073.83457-11533.20326-14685.49402 -1107.38759 813.06069 -2689.44189
n-local -65.33720 -63.00473 -64.65957 -0.09363 -0.32851 -1.55696
augment 10.97040 10.20915 10.07073 -0.36192 1.46911 -0.03781
Kinetic 2746.13733 2742.12331 2721.55037 -7.72889 20.80144 3.49541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1048779 -10.9606413 -11.1923453 0.1480917 -0.0760979 -0.2217482
in kB -1.9768871 -1.9512101 -1.9924580 0.0263632 -0.0135469 -0.0394756
external PRESSURE = -1.9735184 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
-----------------------------------------------------------------------------------------------
0.950E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 -.959E-04 -.178E-04 0.506E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.306E+00 -.305E+01 -.260E+00 -.565E-04 -.999E-04 -.320E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.243E+00 -.680E-04 0.117E-05 0.236E-05
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.139E+00 0.260E+01 0.523E-04 -.633E-04 -.126E-05
0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.544E+02 0.871E+02 -.284E+01 0.591E+00 0.124E+01 0.224E-03 -.437E-04 0.120E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 0.614E-04 -.392E-04 0.696E-04
0.801E+02 0.545E+02 -.170E+01 -.823E+02 -.564E+02 0.896E-01 0.219E+01 0.183E+01 0.159E+01 -.114E-03 -.641E-04 -.317E-04
0.114E+03 0.231E+02 -.219E+02 -.114E+03 -.259E+02 0.236E+02 0.146E+00 0.286E+01 -.161E+01 -.892E-04 -.510E-05 0.371E-04
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-.564E+02 0.946E+02 0.744E+02 0.580E+02 -.956E+02 -.753E+02 -.161E+01 0.955E+00 0.893E+00 0.108E-03 -.475E-03 -.110E-03
0.115E+02 0.162E+03 -.747E+02 -.117E+02 -.164E+03 0.761E+02 0.185E+00 0.218E+01 -.140E+01 -.842E-04 -.289E-03 0.174E-03
-.274E+02 -.486E+02 -.468E+02 0.257E+02 0.514E+02 0.472E+02 0.173E+01 -.277E+01 -.391E+00 0.153E-03 -.979E-04 0.348E-04
-.388E+02 -.873E+02 -.564E+02 0.367E+02 0.869E+02 0.590E+02 0.202E+01 0.367E+00 -.266E+01 0.644E-04 -.576E-04 0.257E-04
-.204E+03 0.101E+03 0.505E+02 0.206E+03 -.103E+03 -.520E+02 -.190E+01 0.222E+01 0.147E+01 -.853E-04 -.378E-03 -.243E-04
0.575E+02 0.969E+02 0.864E+02 -.594E+02 -.973E+02 -.881E+02 0.179E+01 0.545E+00 0.173E+01 0.525E-03 -.326E-03 0.392E-04
0.805E+02 0.108E+03 -.100E+03 -.819E+02 -.108E+03 0.102E+03 0.149E+01 0.251E+00 -.152E+01 0.227E-03 -.833E-04 -.290E-03
-.911E+02 -.652E+02 0.260E+03 0.127E+03 0.626E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 -.902E-04 -.463E-04 -.118E-03
0.690E+02 -.556E+02 -.104E+03 -.758E+02 0.527E+02 0.121E+03 0.686E+01 0.294E+01 -.176E+02 -.265E-03 -.189E-05 -.427E-04
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.880E+01 -.167E+01 -.753E-04 -.627E-04 -.724E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.859E+01 -.761E-04 -.319E-04 0.985E-04
-.247E+02 0.247E+02 0.290E+03 0.947E+01 -.535E+02 -.308E+03 0.152E+02 0.288E+02 0.186E+02 0.318E-03 -.122E-03 -.158E-04
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-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.453E+01 -.264E+02 0.139E+02 0.234E+02 -.279E-04 -.138E-03 0.300E-05
-.142E+02 0.490E+02 -.584E+01 0.140E+02 -.506E+02 0.619E+01 0.132E+00 0.165E+01 -.340E+00 -.314E-03 -.266E-03 0.382E-04
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.112E+01 0.153E+02 -.311E+01 -.824E-04 -.597E-05 0.164E-03
-.474E+01 -.120E+03 0.630E+02 -.894E+01 0.121E+03 -.677E+02 0.137E+02 -.117E+00 0.464E+01 0.511E-03 -.236E-04 0.970E-04
-.323E+02 0.126E+03 0.490E+00 0.313E+02 -.126E+03 -.264E+00 0.100E+01 0.663E+00 -.392E+00 0.257E-03 -.342E-03 -.156E-03
-.624E+02 0.774E+02 -.208E+03 0.489E+02 -.827E+02 0.214E+03 0.133E+02 0.529E+01 -.594E+01 0.527E-04 -.101E-03 -.288E-03
-.696E+02 0.181E+03 0.992E+02 0.558E+02 -.182E+03 -.105E+03 0.139E+02 0.125E+01 0.597E+01 -.491E-04 0.123E-03 0.820E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.287E-04 -.264E-05 0.244E-04
0.825E+01 -.737E+02 -.428E+02 -.711E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.232E-04 0.575E-05 0.197E-04
0.446E+02 -.463E+02 0.774E+02 -.507E+02 0.496E+02 -.813E+02 0.615E+01 -.335E+01 0.395E+01 -.206E-04 -.296E-06 -.253E-04
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 -.993E-05 -.231E-04 -.591E-05
-.371E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 -.111E-04 -.337E-04 -.102E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.972E-06 -.195E-04 -.586E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.129E-04 0.621E-06 -.437E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.157E-04 0.353E-05 0.136E-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 -.973E-05 -.246E-05 -.414E-05
0.635E+02 -.602E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.169E-04 -.509E-05 -.214E-04
0.112E+03 0.344E+00 -.450E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.337E+01 0.705E-05 -.221E-05 0.123E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.863E+00 0.287E+01 -.421E-04 0.251E-04 -.540E-04
0.699E+01 -.626E+02 -.270E+02 -.705E+01 0.651E+02 0.289E+02 0.639E-01 -.246E+01 -.190E+01 -.437E-04 0.456E-04 0.247E-04
-.154E+02 0.411E+02 -.855E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 0.777E-04 -.119E-03 0.362E-04
-.811E+01 0.226E+02 0.557E+02 0.823E+01 -.233E+02 -.587E+02 -.120E+00 0.730E+00 0.300E+01 0.230E-04 -.821E-04 -.930E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.204E+01 0.124E+01 -.132E-04 -.602E-04 -.448E-05
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.181E-04 -.629E-04 0.312E-04
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 -.430E-04 0.538E-05 0.256E-04
-.193E+02 -.433E+02 -.783E+02 0.227E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.474E+01 0.422E-06 0.129E-04 0.483E-04
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.409E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 0.217E-03 0.789E-04 -.176E-03
-.340E+01 -.540E+02 -.595E+02 0.455E+01 0.572E+02 0.658E+02 -.116E+01 -.320E+01 -.632E+01 0.859E-04 0.118E-03 0.233E-03
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.908E+02 0.547E+00 -.107E+00 -.522E+01 0.797E-05 -.811E-05 0.579E-05
-.931E+02 0.162E+02 -.782E+01 0.980E+02 -.180E+02 0.697E+01 -.490E+01 0.181E+01 0.843E+00 -.285E-05 -.196E-04 -.640E-05
-.356E+02 -.623E+02 0.743E+02 0.385E+02 0.692E+02 -.771E+02 -.297E+01 -.686E+01 0.288E+01 0.465E-04 0.984E-05 -.215E-04
0.154E+02 -.368E+01 -.806E+02 -.154E+02 0.268E+01 0.860E+02 0.297E-01 0.999E+00 -.530E+01 0.338E-04 -.160E-04 0.344E-04
0.442E+02 0.251E+02 0.651E+01 -.475E+02 -.288E+02 -.885E+01 0.326E+01 0.365E+01 0.234E+01 0.802E-04 -.341E-04 0.463E-04
0.414E+02 -.642E+02 -.976E+01 -.435E+02 0.690E+02 0.899E+01 0.213E+01 -.481E+01 0.781E+00 0.426E-04 0.136E-04 0.339E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 0.116E-04 -.145E-04 0.150E-04
0.448E+01 -.351E+02 -.734E+02 -.426E+01 0.357E+02 0.788E+02 -.229E+00 -.554E+00 -.532E+01 0.111E-04 -.841E-05 0.301E-04
0.623E+02 -.143E+02 -.399E+00 -.670E+02 0.120E+02 -.703E+00 0.473E+01 0.232E+01 0.111E+01 0.207E-04 -.481E-05 0.176E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.916E+02 -.206E+01 -.626E+01 0.503E+01 0.180E-04 -.107E-04 -.268E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.962E+02 0.768E+02 -.346E+00 -.605E+01 -.569E+01 -.563E-05 -.297E-04 0.413E-05
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.731E+00 0.156E+00 0.298E+01 -.131E-04 -.701E-04 0.320E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.838E+00 -.170E+01 -.409E-04 -.441E-04 -.315E-04
0.379E+02 0.429E+02 -.410E+00 -.405E+02 -.443E+02 0.139E+01 0.263E+01 0.133E+01 -.981E+00 0.120E-03 -.115E-04 -.114E-04
0.764E+01 0.878E+00 0.517E+02 -.818E+01 0.903E+00 -.542E+02 0.544E+00 -.179E+01 0.249E+01 0.885E-04 -.870E-04 0.588E-04
0.385E+02 -.322E+01 -.270E+02 -.408E+02 0.523E+01 0.272E+02 0.231E+01 -.202E+01 -.213E+00 0.766E-04 -.464E-04 -.163E-04
0.191E+02 0.565E+02 -.249E+02 -.202E+02 -.594E+02 0.253E+02 0.110E+01 0.286E+01 -.409E+00 0.613E-04 0.189E-04 -.663E-04
-.276E+02 -.581E+02 -.548E+02 0.289E+02 0.650E+02 0.565E+02 -.131E+01 -.688E+01 -.167E+01 0.110E-04 -.149E-04 -.418E-04
-.752E+02 0.572E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.416E+01 -.148E+01 0.799E-05 -.985E-05 -.632E-04
-.699E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 -.217E-03 -.374E-04 0.227E-03
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.860E-04 0.268E-03 -.167E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.324E+02 0.320E-12 0.369E-12 -.114E-12 -.394E+02 0.589E+02 0.325E+02 0.134E-02 -.372E-02 -.237E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15214 10.57462 4.64764 0.001354 0.002191 -0.012026
7.71145 7.97183 3.91507 0.015456 -0.014894 0.003592
3.80539 9.14947 3.16642 0.004167 0.000117 0.003482
19.65291 12.74117 7.54198 -0.001124 0.029168 0.020162
16.75571 11.58802 7.56152 0.009892 0.022106 -0.023938
18.15505 15.48477 7.54096 -0.007429 -0.015874 0.002071
7.76982 9.83523 4.02130 0.020741 -0.000267 -0.012625
4.75103 10.74434 3.43283 0.001521 -0.007561 0.004465
10.51557 10.81971 5.16148 -0.027153 -0.042523 -0.003901
13.18924 9.52869 5.17185 0.010970 -0.014978 0.012967
10.94663 8.47690 7.02810 -0.017594 -0.007335 -0.018514
18.46828 11.46505 6.82424 0.001208 -0.002674 0.003698
19.58296 14.47531 6.87086 -0.048100 -0.028397 -0.043188
19.37668 8.41299 6.76918 0.060304 0.020662 0.042798
17.43295 6.38332 5.71295 -0.030128 0.077556 0.039301
17.27605 7.30209 8.63214 0.086349 0.044365 0.254178
8.14863 10.49720 2.55397 0.002816 -0.011046 0.006403
8.97085 10.23955 5.08471 0.006083 0.006048 -0.002895
5.48617 11.25959 2.01846 -0.000058 -0.004349 -0.001208
3.69144 11.96749 3.83665 0.005053 0.003811 0.001885
18.39900 11.63114 5.17957 -0.003818 0.018111 -0.003957
19.06019 9.97052 7.18821 0.001576 0.001831 -0.007856
19.45244 14.25978 5.21224 0.008342 0.016524 0.020116
21.00995 15.30270 7.10437 0.028734 0.010527 -0.006388
11.55757 9.56070 5.78529 -0.014015 0.002744 0.013761
10.07150 9.23206 8.30880 -0.004387 -0.005650 -0.004329
13.84853 11.12201 5.26478 0.013846 0.029796 0.014200
18.01851 7.37028 7.04464 -0.004885 -0.058474 -0.166640
18.33565 7.67882 9.94376 -0.133554 -0.046810 -0.129478
18.48112 5.13137 5.15416 0.032577 -0.033065 -0.023304
5.80463 10.00203 5.52440 -0.006164 -0.002644 0.009043
6.38818 11.59085 5.00999 0.000745 0.010657 0.000367
7.38304 10.89884 2.09210 -0.004142 0.003014 -0.005901
7.55718 7.51127 4.90227 -0.004525 -0.004041 0.005722
8.66330 7.59027 3.51370 -0.012645 0.008774 0.006191
6.90874 7.62897 3.24485 -0.008450 0.002552 -0.004914
3.01013 9.27372 2.41554 -0.002426 0.000410 -0.002018
3.33946 8.79478 4.09942 -0.002662 0.001221 -0.003923
4.47819 8.35363 2.81214 -0.005980 0.002167 0.001438
4.93203 11.72246 1.37057 -0.008525 0.005018 -0.005094
2.84022 11.71983 4.22765 -0.009132 -0.004340 0.006549
11.00596 11.21791 3.81373 0.010658 0.011194 -0.014907
10.48056 11.99483 6.07651 0.001668 0.025287 0.019954
13.91006 8.48119 5.96139 -0.002096 -0.004038 -0.005168
13.25323 9.18270 3.72154 -0.002577 -0.009929 -0.023449
10.00131 7.49332 6.42371 0.013906 0.010269 0.002810
12.12956 7.79120 7.61703 0.010916 -0.002244 0.002687
9.12314 9.56213 8.14468 -0.005313 -0.004590 -0.007048
10.55119 9.84025 8.96835 0.004714 0.011205 0.011378
14.53508 11.42248 4.57639 0.004782 -0.006283 -0.016271
14.02379 11.56719 6.16312 -0.016047 -0.011135 -0.012582
19.52936 12.77304 8.63871 0.003331 -0.003841 -0.012532
20.67501 12.36702 7.35580 0.015229 -0.002484 -0.005231
18.76923 12.47837 4.85167 -0.009421 -0.018282 0.009719
16.75990 11.38957 8.64256 -0.002657 -0.002083 0.039607
16.09500 10.84919 7.08371 0.001285 -0.013675 0.005913
16.32254 12.58738 7.39732 0.004022 -0.009466 0.005484
18.13217 16.49280 7.09957 0.001284 0.009528 -0.001561
18.21643 15.59475 8.63509 -0.001610 0.006220 0.001575
17.19284 15.00110 7.31267 0.012036 0.006961 0.004250
19.69426 15.00798 4.64316 -0.002414 -0.013191 0.008541
21.02121 16.00306 7.77375 0.001094 0.012548 0.009028
19.72403 8.31187 5.31841 -0.008014 -0.002711 -0.001578
20.55361 8.00546 7.59216 -0.015238 0.006318 -0.015078
16.17826 5.74565 6.20664 0.008557 0.006615 0.000467
17.18609 7.24247 4.51992 0.007787 -0.005751 0.015590
16.16192 8.29063 8.73279 -0.012075 -0.004719 -0.004186
16.76203 5.91407 8.81513 -0.000949 -0.009578 -0.009611
18.53110 8.65076 10.16753 0.009587 0.016162 0.002288
19.14501 7.09594 10.14032 0.024013 -0.003218 0.005326
19.21997 5.35243 4.49060 -0.006105 0.000580 -0.004754
18.76795 4.37591 5.77240 -0.005191 -0.010115 -0.000951
-----------------------------------------------------------------------------------
total drift: -0.015916 -0.018322 0.022841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5090386179 eV
energy without entropy= -383.5586514579 energy(sigma->0) = -383.52557623
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
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 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
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 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 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 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
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 2.197 0.006 3.178
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 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 0.166
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 718.197
User time (sec): 649.381
System time (sec): 68.816
Elapsed time (sec): 721.499
Maximum memory used (kb): 1305456.
Average memory used (kb): N/A
Minor page faults: 393817
Major page faults: 0
Voluntary context switches: 12529