iterations/neb0_image04_iter42_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:00:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.212 0.528 0.319- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.263 0.396 0.273- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.133 0.456 0.222- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.641 0.492- 53 1.09 52 1.10 12 1.82 13 1.85
5 0.563 0.583 0.517- 55 1.11 57 1.13 56 1.15 12 1.83
6 0.599 0.776 0.491- 60 1.10 58 1.11 59 1.11 13 1.89
7 0.265 0.489 0.278- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.166 0.536 0.239- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.356 0.541 0.356- 42 1.47 43 1.47 18 1.65 25 1.74
10 0.440 0.471 0.343- 45 1.47 44 1.53 25 1.73 27 1.79
11 0.371 0.422 0.480- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.614 0.577 0.451- 22 1.65 21 1.70 4 1.82 5 1.83
13 0.647 0.726 0.446- 24 1.66 23 1.68 4 1.85 6 1.89
14 0.640 0.422 0.443- 64 1.50 63 1.50 22 1.65 28 1.74
15 0.575 0.321 0.370- 65 1.48 66 1.49 30 1.73 28 1.78
16 0.569 0.366 0.565- 67 1.50 68 1.50 29 1.73 28 1.75
17 0.276 0.516 0.176- 33 0.99 7 1.65
18 0.305 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.145- 40 0.98 8 1.67
20 0.130 0.595 0.270- 41 0.98 8 1.66
21 0.601 0.585 0.342- 54 0.99 12 1.70
22 0.633 0.501 0.470- 12 1.65 14 1.65
23 0.645 0.713 0.335- 61 0.97 13 1.68
24 0.693 0.770 0.462- 62 0.95 13 1.66
25 0.390 0.477 0.397- 10 1.73 9 1.74 11 1.75
26 0.341 0.459 0.565- 48 1.01 49 1.02 11 1.73
27 0.451 0.559 0.332- 51 1.02 50 1.16 10 1.79
28 0.594 0.371 0.460- 14 1.74 16 1.75 15 1.78
29 0.605 0.385 0.653- 70 1.02 69 1.03 16 1.73
30 0.609 0.258 0.331- 71 1.01 72 1.02 15 1.73
31 0.200 0.499 0.377- 1 1.10
32 0.221 0.579 0.342- 1 1.10
33 0.253 0.544 0.148- 17 0.99
34 0.258 0.372 0.338- 2 1.10
35 0.295 0.376 0.247- 2 1.10
36 0.237 0.380 0.228- 2 1.10
37 0.107 0.464 0.172- 3 1.10
38 0.118 0.440 0.285- 3 1.10
39 0.155 0.416 0.199- 3 1.10
40 0.170 0.586 0.102- 19 0.98
41 0.101 0.582 0.295- 20 0.98
42 0.373 0.561 0.268- 9 1.47
43 0.356 0.599 0.417- 9 1.47
44 0.470 0.428 0.403- 10 1.53
45 0.446 0.448 0.251- 10 1.47
46 0.340 0.373 0.439- 11 1.49
47 0.411 0.388 0.517- 11 1.49
48 0.310 0.476 0.553- 26 1.01
49 0.357 0.491 0.608- 26 1.02
50 0.488 0.563 0.311- 27 1.16
51 0.452 0.580 0.393- 27 1.02
52 0.646 0.640 0.564- 4 1.10
53 0.687 0.625 0.480- 4 1.09
54 0.617 0.623 0.313- 21 0.99
55 0.560 0.579 0.590- 5 1.11
56 0.551 0.534 0.486- 5 1.15
57 0.542 0.626 0.491- 5 1.13
58 0.598 0.827 0.461- 6 1.11
59 0.601 0.782 0.564- 6 1.11
60 0.566 0.753 0.477- 6 1.10
61 0.650 0.752 0.297- 23 0.97
62 0.694 0.803 0.508- 24 0.95
63 0.651 0.418 0.345- 14 1.50
64 0.680 0.402 0.498- 14 1.50
65 0.533 0.290 0.402- 15 1.48
66 0.566 0.364 0.290- 15 1.49
67 0.531 0.414 0.575- 16 1.50
68 0.553 0.295 0.577- 16 1.50
69 0.611 0.435 0.666- 29 1.03
70 0.632 0.357 0.667- 29 1.02
71 0.633 0.269 0.286- 30 1.01
72 0.617 0.219 0.371- 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)
0.211947120 0.527946280 0.319053190
0.263416080 0.396450380 0.273061640
0.133478950 0.456346780 0.222240610
0.652905870 0.640890850 0.491584490
0.562979920 0.583341560 0.516975940
0.598636640 0.776347950 0.490696950
0.265090950 0.489406380 0.278269340
0.165547840 0.535648210 0.238797340
0.356375420 0.541155840 0.355752240
0.440419750 0.471426170 0.343305850
0.371151460 0.422079330 0.480333230
0.614368380 0.577172680 0.451250590
0.646926350 0.726260330 0.445619570
0.640234010 0.421943800 0.442582380
0.574533060 0.321256890 0.369778480
0.569112840 0.365741370 0.565460470
0.276391130 0.516414040 0.176482970
0.305007810 0.512401290 0.347777440
0.189328770 0.562590280 0.144816500
0.130279330 0.594779340 0.270465390
0.600943140 0.585497860 0.341830630
0.633073310 0.501009000 0.470063360
0.645167470 0.713259490 0.335159340
0.693395740 0.770118420 0.461739020
0.389515340 0.476564520 0.396685010
0.341262610 0.459237860 0.565434530
0.451153330 0.558790580 0.331651400
0.593844350 0.371153920 0.459840810
0.604511390 0.384819880 0.652626880
0.608731270 0.258368910 0.330804840
0.200339070 0.499318390 0.377344790
0.220707850 0.578668500 0.342369770
0.252682380 0.543651490 0.147842390
0.257854170 0.372022000 0.337500400
0.294874380 0.376357640 0.246781220
0.236669330 0.380464640 0.227801750
0.107135710 0.463832580 0.171993700
0.117527560 0.439701790 0.284806790
0.155206760 0.415611640 0.198893230
0.170043960 0.586000590 0.102360150
0.101251320 0.581797230 0.294582430
0.373218090 0.560691240 0.267715870
0.355805180 0.598801330 0.417059520
0.470000340 0.428110280 0.402671850
0.445670640 0.447801810 0.251401310
0.340125470 0.372794660 0.438767140
0.411420670 0.387892460 0.517009920
0.310095700 0.476143770 0.552983130
0.356866920 0.491364680 0.608274230
0.488389850 0.563088420 0.310960340
0.452295690 0.580098770 0.393193250
0.646256870 0.640308550 0.563955630
0.687234200 0.624603910 0.479744630
0.617284170 0.622987200 0.313497410
0.559629800 0.578539490 0.590208640
0.551247210 0.534133810 0.485749780
0.542091280 0.626469590 0.491266940
0.597715910 0.826996750 0.461258610
0.600732970 0.782057910 0.563958950
0.566087130 0.753041460 0.476819770
0.650301870 0.751599220 0.296816860
0.694131830 0.802866880 0.507895380
0.651052060 0.417807460 0.345261280
0.679540780 0.401560290 0.497767940
0.532748150 0.289912760 0.402019050
0.565920110 0.363929560 0.289950440
0.531224560 0.413820600 0.574835940
0.553264580 0.295016060 0.576620910
0.610940280 0.434515420 0.665933530
0.632141530 0.356764880 0.666779440
0.632898370 0.268808980 0.286251580
0.617323160 0.218927780 0.370761890
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)
0.21194712 0.52794628 0.31905319
0.26341608 0.39645038 0.27306164
0.13347895 0.45634678 0.22224061
0.65290587 0.64089085 0.49158449
0.56297992 0.58334156 0.51697594
0.59863664 0.77634795 0.49069695
0.26509095 0.48940638 0.27826934
0.16554784 0.53564821 0.23879734
0.35637542 0.54115584 0.35575224
0.44041975 0.47142617 0.34330585
0.37115146 0.42207933 0.48033323
0.61436838 0.57717268 0.45125059
0.64692635 0.72626033 0.44561957
0.64023401 0.42194380 0.44258238
0.57453306 0.32125689 0.36977848
0.56911284 0.36574137 0.56546047
0.27639113 0.51641404 0.17648297
0.30500781 0.51240129 0.34777744
0.18932877 0.56259028 0.14481650
0.13027933 0.59477934 0.27046539
0.60094314 0.58549786 0.34183063
0.63307331 0.50100900 0.47006336
0.64516747 0.71325949 0.33515934
0.69339574 0.77011842 0.46173902
0.38951534 0.47656452 0.39668501
0.34126261 0.45923786 0.56543453
0.45115333 0.55879058 0.33165140
0.59384435 0.37115392 0.45984081
0.60451139 0.38481988 0.65262688
0.60873127 0.25836891 0.33080484
0.20033907 0.49931839 0.37734479
0.22070785 0.57866850 0.34236977
0.25268238 0.54365149 0.14784239
0.25785417 0.37202200 0.33750040
0.29487438 0.37635764 0.24678122
0.23666933 0.38046464 0.22780175
0.10713571 0.46383258 0.17199370
0.11752756 0.43970179 0.28480679
0.15520676 0.41561164 0.19889323
0.17004396 0.58600059 0.10236015
0.10125132 0.58179723 0.29458243
0.37321809 0.56069124 0.26771587
0.35580518 0.59880133 0.41705952
0.47000034 0.42811028 0.40267185
0.44567064 0.44780181 0.25140131
0.34012547 0.37279466 0.43876714
0.41142067 0.38789246 0.51700992
0.31009570 0.47614377 0.55298313
0.35686692 0.49136468 0.60827423
0.48838985 0.56308842 0.31096034
0.45229569 0.58009877 0.39319325
0.64625687 0.64030855 0.56395563
0.68723420 0.62460391 0.47974463
0.61728417 0.62298720 0.31349741
0.55962980 0.57853949 0.59020864
0.55124721 0.53413381 0.48574978
0.54209128 0.62646959 0.49126694
0.59771591 0.82699675 0.46125861
0.60073297 0.78205791 0.56395895
0.56608713 0.75304146 0.47681977
0.65030187 0.75159922 0.29681686
0.69413183 0.80286688 0.50789538
0.65105206 0.41780746 0.34526128
0.67954078 0.40156029 0.49776794
0.53274815 0.28991276 0.40201905
0.56592011 0.36392956 0.28995044
0.53122456 0.41382060 0.57483594
0.55326458 0.29501606 0.57662091
0.61094028 0.43451542 0.66593353
0.63214153 0.35676488 0.66677944
0.63289837 0.26880898 0.28625158
0.61732316 0.21892778 0.37076189
position of ions in cartesian coordinates (Angst):
6.35841360 10.55892560 4.78579785
7.90248240 7.92900760 4.09592460
4.00436850 9.12693560 3.33360915
19.58717610 12.81781700 7.37376735
16.88939760 11.66683120 7.75463910
17.95909920 15.52695900 7.36045425
7.95272850 9.78812760 4.17404010
4.96643520 10.71296420 3.58196010
10.69126260 10.82311680 5.33628360
13.21259250 9.42852340 5.14958775
11.13454380 8.44158660 7.20499845
18.43105140 11.54345360 6.76875885
19.40779050 14.52520660 6.68429355
19.20702030 8.43887600 6.63873570
17.23599180 6.42513780 5.54667720
17.07338520 7.31482740 8.48190705
8.29173390 10.32828080 2.64724455
9.15023430 10.24802580 5.21666160
5.67986310 11.25180560 2.17224750
3.90837990 11.89558680 4.05698085
18.02829420 11.70995720 5.12745945
18.99219930 10.02018000 7.05095040
19.35502410 14.26518980 5.02739010
20.80187220 15.40236840 6.92608530
11.68546020 9.53129040 5.95027515
10.23787830 9.18475720 8.48151795
13.53459990 11.17581160 4.97477100
17.81533050 7.42307840 6.89761215
18.13534170 7.69639760 9.78940320
18.26193810 5.16737820 4.96207260
6.01017210 9.98636780 5.66017185
6.62123550 11.57337000 5.13554655
7.58047140 10.87302980 2.21763585
7.73562510 7.44044000 5.06250600
8.84623140 7.52715280 3.70171830
7.10007990 7.60929280 3.41702625
3.21407130 9.27665160 2.57990550
3.52582680 8.79403580 4.27210185
4.65620280 8.31223280 2.98339845
5.10131880 11.72001180 1.53540225
3.03753960 11.63594460 4.41873645
11.19654270 11.21382480 4.01573805
10.67415540 11.97602660 6.25589280
14.10001020 8.56220560 6.04007775
13.37011920 8.95603620 3.77101965
10.20376410 7.45589320 6.58150710
12.34262010 7.75784920 7.75514880
9.30287100 9.52287540 8.29474695
10.70600760 9.82729360 9.12411345
14.65169550 11.26176840 4.66440510
13.56887070 11.60197540 5.89789875
19.38770610 12.80617100 8.45933445
20.61702600 12.49207820 7.19616945
18.51852510 12.45974400 4.70246115
16.78889400 11.57078980 8.85312960
16.53741630 10.68267620 7.28624670
16.26273840 12.52939180 7.36900410
17.93147730 16.53993500 6.91887915
18.02198910 15.64115820 8.45938425
16.98261390 15.06082920 7.15229655
19.50905610 15.03198440 4.45225290
20.82395490 16.05733760 7.61843070
19.53156180 8.35614920 5.17891920
20.38622340 8.03120580 7.46651910
15.98244450 5.79825520 6.03028575
16.97760330 7.27859120 4.34925660
15.93673680 8.27641200 8.62253910
16.59793740 5.90032120 8.64931365
18.32820840 8.69030840 9.98900295
18.96424590 7.13529760 10.00169160
18.98695110 5.37617960 4.29377370
18.51969480 4.37855560 5.56142835
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2387
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1442225E+04 (-0.4419432E+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 = 14359.95369428
-Hartree energ DENC = -19884.78562535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66948830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00706091
eigenvalues EBANDS = -1102.46910189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.22546843 eV
energy without entropy = 1442.21840752 energy(sigma->0) = 1442.22311479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1207146E+04 (-0.1130191E+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 = 14359.95369428
-Hartree energ DENC = -19884.78562535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66948830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05218352
eigenvalues EBANDS = -2309.66036865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.07932428 eV
energy without entropy = 235.02714076 energy(sigma->0) = 235.06192977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6017825E+03 (-0.5983469E+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 = 14359.95369428
-Hartree energ DENC = -19884.78562535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66948830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062721
eigenvalues EBANDS = -2911.42127614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.70313952 eV
energy without entropy = -366.73376673 energy(sigma->0) = -366.71334859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6513377E+02 (-0.6489000E+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 = 14359.95369428
-Hartree energ DENC = -19884.78562535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66948830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03279682
eigenvalues EBANDS = -2976.55721886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.83691263 eV
energy without entropy = -431.86970945 energy(sigma->0) = -431.84784490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1421503E+01 (-0.1419388E+01)
number of electron 184.0000121 magnetization
augmentation part 8.2400798 magnetization
Broyden mixing:
rms(total) = 0.42507E+01 rms(broyden)= 0.42483E+01
rms(prec ) = 0.44109E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -19884.78562535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66948830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03339929
eigenvalues EBANDS = -2977.97932407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25841537 eV
energy without entropy = -433.29181466 energy(sigma->0) = -433.26954846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4547639E+02 (-0.1497882E+02)
number of electron 184.0000106 magnetization
augmentation part 6.3183669 magnetization
Broyden mixing:
rms(total) = 0.20715E+01 rms(broyden)= 0.20707E+01
rms(prec ) = 0.21095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
1.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20312.10621605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81711279
PAW double counting = 10114.30894632 -9968.77869306
entropy T*S EENTRO = 0.04301219
eigenvalues EBANDS = -2525.26158244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.78202037 eV
energy without entropy = -387.82503255 energy(sigma->0) = -387.79635776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3395376E+01 (-0.1294555E+01)
number of electron 184.0000105 magnetization
augmentation part 6.0516320 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10382E+01
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20450.70857383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.74553258
PAW double counting = 14930.55131388 -14785.67887165
entropy T*S EENTRO = 0.02450375
eigenvalues EBANDS = -2390.51594907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.38664446 eV
energy without entropy = -384.41114822 energy(sigma->0) = -384.39481238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479694E+01 (-0.2241284E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1404956 magnetization
Broyden mixing:
rms(total) = 0.42717E+00 rms(broyden)= 0.42710E+00
rms(prec ) = 0.44625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.2560 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20525.79579333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.83857370
PAW double counting = 17192.87078047 -17048.21771777
entropy T*S EENTRO = 0.03443919
eigenvalues EBANDS = -2317.83263238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90695024 eV
energy without entropy = -382.94138944 energy(sigma->0) = -382.91842997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5541093E+00 (-0.1038580E+00)
number of electron 184.0000105 magnetization
augmentation part 6.1156882 magnetization
Broyden mixing:
rms(total) = 0.11055E+00 rms(broyden)= 0.11044E+00
rms(prec ) = 0.13021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
2.2923 1.1251 0.9790 0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20607.04066946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.87571461
PAW double counting = 18842.26407609 -18697.89269227
entropy T*S EENTRO = 0.03555412
eigenvalues EBANDS = -2239.79022392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35284096 eV
energy without entropy = -382.38839508 energy(sigma->0) = -382.36469233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5623753E-01 (-0.2377558E-01)
number of electron 184.0000104 magnetization
augmentation part 6.1017707 magnetization
Broyden mixing:
rms(total) = 0.10842E+00 rms(broyden)= 0.10823E+00
rms(prec ) = 0.12591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.3088 1.1412 0.9423 0.7621 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20627.65301430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44607905
PAW double counting = 18930.94257772 -18786.54115803
entropy T*S EENTRO = 0.05488749
eigenvalues EBANDS = -2219.74137523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29660343 eV
energy without entropy = -382.35149091 energy(sigma->0) = -382.31489926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2522250E-01 (-0.2641872E-01)
number of electron 184.0000105 magnetization
augmentation part 6.0994143 magnetization
Broyden mixing:
rms(total) = 0.10486E+00 rms(broyden)= 0.10456E+00
rms(prec ) = 0.12272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.2567 1.3957 1.1099 1.1099 0.8999 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20634.22897700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58491050
PAW double counting = 18948.35354809 -18803.93009524
entropy T*S EENTRO = 0.05668002
eigenvalues EBANDS = -2213.30284718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27138093 eV
energy without entropy = -382.32806094 energy(sigma->0) = -382.29027426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1565452E-01 (-0.1720947E-01)
number of electron 184.0000104 magnetization
augmentation part 6.1044446 magnetization
Broyden mixing:
rms(total) = 0.11241E+00 rms(broyden)= 0.11208E+00
rms(prec ) = 0.12613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.1497 1.7870 1.0767 1.0767 0.6253 0.6253 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20649.45930930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81433872
PAW double counting = 18937.79698742 -18793.31187840
entropy T*S EENTRO = 0.05247077
eigenvalues EBANDS = -2198.34373549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25572641 eV
energy without entropy = -382.30819718 energy(sigma->0) = -382.27321666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2274058E-01 (-0.5877095E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1034419 magnetization
Broyden mixing:
rms(total) = 0.64054E-01 rms(broyden)= 0.63786E-01
rms(prec ) = 0.77017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
2.1188 2.1188 1.1142 1.1142 0.7889 0.4116 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20657.15368441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94968526
PAW double counting = 18932.50012293 -18787.99692330
entropy T*S EENTRO = 0.05501987
eigenvalues EBANDS = -2190.78260606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23298583 eV
energy without entropy = -382.28800570 energy(sigma->0) = -382.25132579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3589106E-02 (-0.1310195E-02)
number of electron 184.0000104 magnetization
augmentation part 6.0992372 magnetization
Broyden mixing:
rms(total) = 0.87630E-01 rms(broyden)= 0.87459E-01
rms(prec ) = 0.99375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.3541 2.3541 1.0867 1.0867 0.7655 0.7655 0.5662 0.3031 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20666.75463579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10717648
PAW double counting = 18925.44444350 -18780.91891128
entropy T*S EENTRO = 0.05288044
eigenvalues EBANDS = -2181.35574994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22939673 eV
energy without entropy = -382.28227717 energy(sigma->0) = -382.24702354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9980360E-02 (-0.7970688E-02)
number of electron 184.0000104 magnetization
augmentation part 6.0982372 magnetization
Broyden mixing:
rms(total) = 0.40124E-01 rms(broyden)= 0.39808E-01
rms(prec ) = 0.49017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.6410 2.6410 1.1224 1.1224 0.9114 0.8048 0.8048 0.4035 0.2766 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20678.05244398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28514981
PAW double counting = 18912.99318222 -18768.44770713
entropy T*S EENTRO = 0.05227307
eigenvalues EBANDS = -2170.24527024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21941637 eV
energy without entropy = -382.27168944 energy(sigma->0) = -382.23684072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9371884E-03 (-0.1098427E-02)
number of electron 184.0000104 magnetization
augmentation part 6.0946935 magnetization
Broyden mixing:
rms(total) = 0.20705E-01 rms(broyden)= 0.20605E-01
rms(prec ) = 0.27790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
3.0760 2.5567 1.1184 1.1184 0.8658 0.8658 0.9966 0.7659 0.4290 0.2781
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20690.14059488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45204491
PAW double counting = 18901.47026082 -18756.90636472
entropy T*S EENTRO = 0.05104418
eigenvalues EBANDS = -2158.34214374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22035355 eV
energy without entropy = -382.27139774 energy(sigma->0) = -382.23736828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6229090E-02 (-0.4487645E-03)
number of electron 184.0000104 magnetization
augmentation part 6.0946387 magnetization
Broyden mixing:
rms(total) = 0.19724E-01 rms(broyden)= 0.19707E-01
rms(prec ) = 0.24666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
3.3481 2.5307 1.2609 1.2609 0.9889 0.9889 0.8431 0.8431 0.7478 0.4091
0.2764 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20698.22280647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53100749
PAW double counting = 18885.66932868 -18741.09581242
entropy T*S EENTRO = 0.05008302
eigenvalues EBANDS = -2150.35378282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22658265 eV
energy without entropy = -382.27666567 energy(sigma->0) = -382.24327699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9516221E-02 (-0.2212233E-03)
number of electron 184.0000104 magnetization
augmentation part 6.0941527 magnetization
Broyden mixing:
rms(total) = 0.83031E-02 rms(broyden)= 0.82448E-02
rms(prec ) = 0.12636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
4.2104 2.4730 2.1075 1.1137 1.1137 0.9880 0.9880 0.8440 0.8440 0.8055
0.4093 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20705.13097898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57653549
PAW double counting = 18873.10875538 -18728.53177459
entropy T*S EENTRO = 0.05105036
eigenvalues EBANDS = -2143.50508639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23609887 eV
energy without entropy = -382.28714922 energy(sigma->0) = -382.25311565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1179709E-01 (-0.2840499E-03)
number of electron 184.0000104 magnetization
augmentation part 6.0942000 magnetization
Broyden mixing:
rms(total) = 0.74149E-02 rms(broyden)= 0.74004E-02
rms(prec ) = 0.92114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
5.0057 2.4536 2.4536 1.2069 1.2069 0.8464 0.8464 1.0498 1.0498 0.8378
0.8378 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20713.72494568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62900767
PAW double counting = 18862.48267279 -18717.90321265
entropy T*S EENTRO = 0.05086555
eigenvalues EBANDS = -2134.97768352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24789596 eV
energy without entropy = -382.29876151 energy(sigma->0) = -382.26485114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8467417E-02 (-0.1306419E-03)
number of electron 184.0000104 magnetization
augmentation part 6.0941984 magnetization
Broyden mixing:
rms(total) = 0.39161E-02 rms(broyden)= 0.39042E-02
rms(prec ) = 0.50418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
5.6987 2.5304 2.5304 1.3698 1.3698 0.8331 0.8331 1.0392 0.9889 0.9889
0.7625 0.7625 0.4088 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20717.17385237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64082714
PAW double counting = 18863.37186457 -18718.79235316
entropy T*S EENTRO = 0.05068419
eigenvalues EBANDS = -2131.54893361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25636338 eV
energy without entropy = -382.30704756 energy(sigma->0) = -382.27325811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4991341E-02 (-0.2028025E-04)
number of electron 184.0000104 magnetization
augmentation part 6.0939094 magnetization
Broyden mixing:
rms(total) = 0.33618E-02 rms(broyden)= 0.33602E-02
rms(prec ) = 0.41520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
6.3849 2.8846 2.5283 1.5683 1.5683 1.2799 0.8419 0.8419 1.0183 1.0183
0.8731 0.8731 0.8095 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20718.47778382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64007806
PAW double counting = 18866.93778871 -18722.35784665
entropy T*S EENTRO = 0.05085586
eigenvalues EBANDS = -2130.24984675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26135472 eV
energy without entropy = -382.31221058 energy(sigma->0) = -382.27830667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6172713E-02 (-0.3686749E-04)
number of electron 184.0000104 magnetization
augmentation part 6.0940512 magnetization
Broyden mixing:
rms(total) = 0.21503E-02 rms(broyden)= 0.21460E-02
rms(prec ) = 0.26654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
7.1136 3.3244 2.3568 1.9282 1.3752 1.3752 1.0818 1.0818 0.8406 0.8406
0.8304 0.8304 0.8362 0.8362 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20719.46438795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63080149
PAW double counting = 18873.53749169 -18728.95638811
entropy T*S EENTRO = 0.05072134
eigenvalues EBANDS = -2129.26116577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26752743 eV
energy without entropy = -382.31824878 energy(sigma->0) = -382.28443455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2276856E-02 (-0.9494202E-05)
number of electron 184.0000104 magnetization
augmentation part 6.0939910 magnetization
Broyden mixing:
rms(total) = 0.15280E-02 rms(broyden)= 0.15256E-02
rms(prec ) = 0.18270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.2551 3.5057 2.0959 1.8739 1.8739 1.4763 1.1023 1.1023 0.9934 0.9934
0.8428 0.8428 0.8279 0.8228 0.8228 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20719.77349263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62611650
PAW double counting = 18874.55274310 -18729.97138924
entropy T*S EENTRO = 0.05065790
eigenvalues EBANDS = -2128.94983979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26980429 eV
energy without entropy = -382.32046219 energy(sigma->0) = -382.28669026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1636985E-02 (-0.7754923E-05)
number of electron 184.0000104 magnetization
augmentation part 6.0938953 magnetization
Broyden mixing:
rms(total) = 0.92024E-03 rms(broyden)= 0.91947E-03
rms(prec ) = 0.11591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.5032 4.0901 2.4023 2.4023 1.5903 1.5903 0.8473 0.8473 1.0096 1.0096
0.9930 0.9930 0.9693 0.9693 0.8330 0.8330 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20719.85533319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62256526
PAW double counting = 18874.28115304 -18729.69997751
entropy T*S EENTRO = 0.05068891
eigenvalues EBANDS = -2128.86593764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27144127 eV
energy without entropy = -382.32213018 energy(sigma->0) = -382.28833758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1013634E-02 (-0.4334077E-05)
number of electron 184.0000104 magnetization
augmentation part 6.0937836 magnetization
Broyden mixing:
rms(total) = 0.72804E-03 rms(broyden)= 0.72600E-03
rms(prec ) = 0.84402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
7.8930 4.2249 2.5540 2.5540 1.6096 1.6096 1.0116 1.0116 1.1398 1.0705
1.0705 0.8441 0.8441 0.8625 0.8625 0.8001 0.8001 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20719.96187939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62136151
PAW double counting = 18874.53572879 -18729.95476290
entropy T*S EENTRO = 0.05069350
eigenvalues EBANDS = -2128.75899629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27245491 eV
energy without entropy = -382.32314841 energy(sigma->0) = -382.28935274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3596687E-03 (-0.8572105E-06)
number of electron 184.0000104 magnetization
augmentation part 6.0937664 magnetization
Broyden mixing:
rms(total) = 0.62686E-03 rms(broyden)= 0.62601E-03
rms(prec ) = 0.73253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
8.1657 4.8999 2.6400 2.6400 1.7198 1.7198 1.2772 1.1204 1.1204 1.1745
1.1745 0.8472 0.8472 0.9275 0.9275 0.8322 0.8156 0.8156 0.4089 0.2766
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.01655880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62115375
PAW double counting = 18874.12026129 -18729.53912241
entropy T*S EENTRO = 0.05066588
eigenvalues EBANDS = -2128.70461417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27281458 eV
energy without entropy = -382.32348046 energy(sigma->0) = -382.28970320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3811631E-03 (-0.2362113E-05)
number of electron 184.0000104 magnetization
augmentation part 6.0938709 magnetization
Broyden mixing:
rms(total) = 0.44325E-03 rms(broyden)= 0.44252E-03
rms(prec ) = 0.48738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
8.2990 5.2340 2.7682 2.5293 1.7338 1.7338 1.1046 1.1046 1.1919 1.1919
1.1931 0.8457 0.8457 0.9034 0.9034 0.9496 0.8290 0.7998 0.7998 0.4089
0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.06364166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62092653
PAW double counting = 18873.58960702 -18729.00844669
entropy T*S EENTRO = 0.05067691
eigenvalues EBANDS = -2128.65771772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27319574 eV
energy without entropy = -382.32387265 energy(sigma->0) = -382.29008804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5488525E-04 (-0.1856874E-06)
number of electron 184.0000104 magnetization
augmentation part 6.0938599 magnetization
Broyden mixing:
rms(total) = 0.30106E-03 rms(broyden)= 0.30065E-03
rms(prec ) = 0.34377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
8.4674 5.3743 2.9338 2.4769 1.8752 1.8752 1.2474 1.2474 1.2501 1.2501
0.8473 0.8473 1.0382 1.0382 0.9389 0.9389 0.8301 0.8301 0.8307 0.8307
0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.07151649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62104276
PAW double counting = 18873.65552564 -18729.07451406
entropy T*S EENTRO = 0.05068900
eigenvalues EBANDS = -2128.64987736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27325063 eV
energy without entropy = -382.32393963 energy(sigma->0) = -382.29014696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7200904E-04 (-0.4142707E-06)
number of electron 184.0000104 magnetization
augmentation part 6.0937940 magnetization
Broyden mixing:
rms(total) = 0.21051E-03 rms(broyden)= 0.21013E-03
rms(prec ) = 0.24418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
8.5306 5.7683 3.1305 2.4569 2.1555 1.6290 1.6290 1.1457 1.1457 0.8472
0.8472 1.0252 1.0252 0.9527 0.9527 1.0797 1.0797 0.8208 0.8208 0.8596
0.8596 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.08357565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62109461
PAW double counting = 18873.65103216 -18729.07007522
entropy T*S EENTRO = 0.05068996
eigenvalues EBANDS = -2128.63788837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27332263 eV
energy without entropy = -382.32401260 energy(sigma->0) = -382.29021929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4921433E-04 (-0.1065415E-06)
number of electron 184.0000104 magnetization
augmentation part 6.0938038 magnetization
Broyden mixing:
rms(total) = 0.12787E-03 rms(broyden)= 0.12766E-03
rms(prec ) = 0.15462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
8.6722 5.9771 3.3915 2.4248 2.4248 1.8534 1.8534 1.1628 1.1628 1.2140
1.2140 0.8473 0.8473 0.9754 0.9754 1.0090 1.0090 1.0230 0.8275 0.8275
0.8522 0.8522 0.4089 0.2766 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.08420005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62082263
PAW double counting = 18873.49788833 -18728.91683962
entropy T*S EENTRO = 0.05068854
eigenvalues EBANDS = -2128.63713155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27337185 eV
energy without entropy = -382.32406039 energy(sigma->0) = -382.29026803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4916681E-04 (-0.1743472E-06)
number of electron 184.0000104 magnetization
augmentation part 6.0938386 magnetization
Broyden mixing:
rms(total) = 0.93652E-04 rms(broyden)= 0.93357E-04
rms(prec ) = 0.10518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
8.7242 6.3585 3.9839 2.7777 2.4364 2.0586 1.1099 1.1099 1.4233 1.4233
0.2473 0.2766 1.2428 0.4089 0.8475 0.8475 1.0330 1.0330 0.9509 0.9509
1.0034 1.0034 0.8222 0.8222 0.8266 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.09549755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62079784
PAW double counting = 18873.58057193 -18728.99947390
entropy T*S EENTRO = 0.05068484
eigenvalues EBANDS = -2128.62590405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27342102 eV
energy without entropy = -382.32410585 energy(sigma->0) = -382.29031596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1450479E-04 (-0.6060168E-07)
number of electron 184.0000104 magnetization
augmentation part 6.0938351 magnetization
Broyden mixing:
rms(total) = 0.99711E-04 rms(broyden)= 0.99631E-04
rms(prec ) = 0.10897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.7398 6.5132 4.2335 2.6067 2.6067 1.9119 1.1053 1.1053 1.4586 1.4586
1.2110 1.2110 1.1389 1.1389 0.2473 0.2766 0.4089 0.8474 0.8474 0.9462
0.9462 0.8645 0.8645 0.8115 0.8115 0.8795 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.10447830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62095669
PAW double counting = 18873.61608080 -18729.03501858
entropy T*S EENTRO = 0.05068378
eigenvalues EBANDS = -2128.61705979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27343552 eV
energy without entropy = -382.32411930 energy(sigma->0) = -382.29033011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5340711E-05 (-0.3793154E-07)
number of electron 184.0000104 magnetization
augmentation part 6.0938351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14359.95369428
-Hartree energ DENC = -20720.10741527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62105827
PAW double counting = 18873.62214548 -18729.04111916
entropy T*S EENTRO = 0.05068588
eigenvalues EBANDS = -2128.61419594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27344086 eV
energy without entropy = -382.32412674 energy(sigma->0) = -382.29033615
--------------------------------------------------------------------------------------------------------
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 -57.4799 2 -57.3092 3 -57.9147 4 -57.6452 5 -57.6091
6 -58.0718 7 -92.9401 8 -93.4054 9 -92.9062 10 -92.7985
11 -92.8283 12 -93.2008 13 -93.6185 14 -93.2468 15 -92.9419
16 -92.9068 17 -79.2448 18 -79.5696 19 -80.4274 20 -80.1736
21 -79.5675 22 -79.8780 23 -80.4856 24 -80.2299 25 -71.9759
26 -72.3603 27 -72.1008 28 -72.0744 29 -72.3094 30 -72.4379
31 -41.6701 32 -41.5599 33 -43.1850 34 -41.1422 35 -41.1018
36 -41.2000 37 -41.7182 38 -41.7370 39 -41.6661 40 -44.6423
41 -44.5365 42 -39.6245 43 -39.8748 44 -39.6456 45 -40.0002
46 -39.6573 47 -39.9018 48 -43.0890 49 -42.9863 50 -41.6230
51 -42.7272 52 -41.8799 53 -41.8029 54 -43.4866 55 -41.4446
56 -41.2262 57 -41.1852 58 -41.7953 59 -41.8290 60 -41.7531
61 -44.7969 62 -44.8834 63 -39.9723 64 -39.8866 65 -39.9691
66 -39.8825 67 -39.8290 68 -39.8488 69 -42.8773 70 -42.9717
71 -43.2338 72 -43.0890
E-fermi : -5.3148 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0519 2.00000
2 -24.9538 2.00000
3 -24.5134 2.00000
4 -24.3771 2.00000
5 -24.1324 2.00000
6 -23.8884 2.00000
7 -23.6282 2.00000
8 -23.3713 2.00000
9 -20.6041 2.00000
10 -20.5756 2.00000
11 -20.4007 2.00000
12 -20.2019 2.00000
13 -19.6214 2.00000
14 -19.3587 2.00000
15 -17.3928 2.00000
16 -17.1764 2.00000
17 -16.8723 2.00000
18 -16.6472 2.00000
19 -16.3703 2.00000
20 -16.2274 2.00000
21 -13.7421 2.00000
22 -13.5421 2.00000
23 -13.4221 2.00000
24 -13.1854 2.00000
25 -12.8389 2.00000
26 -12.7822 2.00000
27 -12.5279 2.00000
28 -12.4721 2.00000
29 -12.2857 2.00000
30 -12.0267 2.00000
31 -11.7042 2.00000
32 -11.5822 2.00000
33 -11.5109 2.00000
34 -11.3785 2.00000
35 -11.3191 2.00000
36 -10.6105 2.00000
37 -10.6000 2.00000
38 -10.3536 2.00000
39 -10.3056 2.00000
40 -10.1492 2.00000
41 -10.0124 2.00000
42 -9.8956 2.00000
43 -9.8588 2.00000
44 -9.7886 2.00000
45 -9.7440 2.00000
46 -9.6052 2.00000
47 -9.5683 2.00000
48 -9.5607 2.00000
49 -9.5103 2.00000
50 -9.3276 2.00000
51 -9.2225 2.00000
52 -9.1778 2.00000
53 -9.0289 2.00000
54 -9.0243 2.00000
55 -8.9247 2.00000
56 -8.8615 2.00000
57 -8.8271 2.00000
58 -8.6795 2.00000
59 -8.6291 2.00000
60 -8.5329 2.00000
61 -8.5120 2.00000
62 -8.3884 2.00000
63 -8.2018 2.00000
64 -8.1294 2.00000
65 -8.1173 2.00000
66 -8.0271 2.00000
67 -7.8399 2.00000
68 -7.8225 2.00000
69 -7.7857 2.00000
70 -7.7532 2.00000
71 -7.5659 2.00000
72 -7.4994 2.00000
73 -7.4473 2.00000
74 -7.3044 2.00000
75 -7.2571 2.00000
76 -7.1668 2.00000
77 -7.1506 2.00000
78 -6.8987 2.00000
79 -6.8863 2.00000
80 -6.8165 2.00000
81 -6.7849 2.00000
82 -6.6669 2.00000
83 -6.5791 2.00000
84 -6.4461 2.00000
85 -6.1655 2.00000
86 -6.0239 2.00001
87 -5.8695 2.00063
88 -5.7668 2.00633
89 -5.5131 2.04841
90 -5.4980 2.02817
91 -5.4797 1.99205
92 -5.4562 1.92440
93 -0.8300 -0.00000
94 -0.7525 -0.00000
95 -0.4358 -0.00000
96 -0.3752 -0.00000
97 -0.2526 -0.00000
98 -0.1384 -0.00000
99 -0.0809 -0.00000
100 -0.0360 -0.00000
101 0.1433 0.00000
102 0.1818 0.00000
103 0.2212 0.00000
104 0.3136 0.00000
105 0.3616 0.00000
106 0.3754 0.00000
107 0.4729 0.00000
108 0.4839 0.00000
109 0.5008 0.00000
110 0.5793 0.00000
111 0.5898 0.00000
112 0.6564 0.00000
113 0.6809 0.00000
114 0.6886 0.00000
115 0.7468 0.00000
116 0.7715 0.00000
117 0.7810 0.00000
118 0.8117 0.00000
119 0.8360 0.00000
120 0.8649 0.00000
121 0.8906 0.00000
122 0.9103 0.00000
123 0.9534 0.00000
124 0.9964 0.00000
125 1.0481 0.00000
126 1.0652 0.00000
127 1.0905 0.00000
128 1.0973 0.00000
129 1.1506 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.310 0.002 -0.003 8.434 -0.003 0.006
0.003 0.004 0.002 -4.308 0.001 -0.003 8.429 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.006 -0.002 8.422
-0.004 -0.005 8.434 -0.003 0.006 -18.637 0.005 -0.011
-0.010 -0.013 -0.003 8.429 -0.002 0.005 -18.628 0.003
0.003 0.004 0.006 -0.002 8.422 -0.011 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.354 -3.132 0.086 0.186 -0.031 0.013 0.029 -0.005
-3.132 1.361 -0.065 -0.150 0.028 -0.007 -0.016 0.003
0.086 -0.065 1.595 -0.002 -0.008 0.138 -0.003 0.006
0.186 -0.150 -0.002 1.595 0.007 -0.003 0.132 -0.001
-0.031 0.028 -0.008 0.007 1.622 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 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 4819.48716 4019.43872 5521.01545 587.95981 -464.34769 1230.57361
Hartree 6819.48094 6135.69229 7764.93456 532.22041 -402.88913 1218.12869
E(xc) -723.07977 -723.44186 -723.41923 0.11575 -0.34311 -0.13410
Local -13627.20622-12145.47712-15259.75891 -1121.15222 848.53905 -2453.27919
n-local -62.82492 -59.51075 -60.01762 -1.65412 1.17091 -3.24579
augment 10.64505 9.99637 9.75808 -0.11860 1.28849 0.06168
Kinetic 2742.22482 2737.12358 2720.87156 4.95858 17.49450 7.84264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5102049 -13.4160323 -13.8533591 2.3296081 0.9130315 -0.0524522
in kB -1.5149841 -2.3883181 -2.4661709 0.4147161 0.1625376 -0.0093375
external PRESSURE = -2.1231577 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
-----------------------------------------------------------------------------------------------
0.970E+02 -.348E+02 -.107E+03 -.960E+02 0.336E+02 0.104E+03 -.812E+00 0.114E+01 0.330E+01 -.106E-04 -.205E-04 0.305E-04
0.572E+02 0.184E+03 0.221E+02 -.567E+02 -.181E+03 -.217E+02 -.453E+00 -.334E+01 -.361E+00 0.193E-04 -.424E-04 -.387E-04
0.155E+03 0.114E+03 0.252E+02 -.153E+03 -.111E+03 -.249E+02 -.184E+01 -.250E+01 -.336E+00 -.272E-04 0.570E-05 -.163E-05
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0.811E+02 -.631E+02 -.122E+03 -.782E+02 0.646E+02 0.122E+03 -.434E+01 -.201E+01 -.106E+01 0.902E-04 -.609E-04 0.648E-04
0.548E+02 -.147E+03 -.580E+02 -.527E+02 0.146E+03 0.567E+02 -.215E+01 0.169E+01 0.125E+01 0.486E-05 -.909E-04 0.809E-04
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0.489E+02 0.948E+02 0.845E+02 -.514E+02 -.957E+02 -.869E+02 0.255E+01 0.116E+01 0.236E+01 -.713E-04 0.205E-03 0.138E-03
0.764E+02 0.112E+03 -.989E+02 -.775E+02 -.112E+03 0.101E+03 0.117E+01 0.979E-01 -.152E+01 0.353E-03 0.854E-04 0.306E-03
-.786E+02 -.364E+02 0.272E+03 0.111E+03 0.262E+02 -.285E+03 -.325E+02 0.107E+02 0.132E+02 0.427E-04 -.491E-04 -.871E-04
0.785E+02 -.649E+02 -.999E+02 -.852E+02 0.628E+02 0.116E+03 0.649E+01 0.221E+01 -.161E+02 -.134E-03 0.982E-05 -.203E-04
0.672E+02 -.119E+03 0.245E+03 -.333E+02 0.111E+03 -.245E+03 -.342E+02 0.835E+01 -.635E+00 0.745E-04 -.908E-04 -.841E-04
0.237E+03 -.228E+03 -.619E+02 -.222E+03 0.261E+03 0.569E+02 -.160E+02 -.330E+02 0.527E+01 -.414E-04 -.103E-03 0.123E-03
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-.358E+02 0.123E+03 0.506E+01 0.344E+02 -.123E+03 -.533E+01 0.146E+01 0.254E+00 -.152E+00 0.121E-03 0.967E-04 0.381E-03
-.664E+02 0.814E+02 -.210E+03 0.531E+02 -.866E+02 0.216E+03 0.135E+02 0.578E+01 -.616E+01 -.894E-04 -.443E-04 0.380E-04
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0.439E+02 0.277E+02 -.724E+02 -.456E+02 -.303E+02 0.767E+02 0.163E+01 0.273E+01 -.422E+01 -.107E-04 0.538E-05 0.171E-04
0.775E+01 -.747E+02 -.416E+02 -.655E+01 0.796E+02 0.434E+02 -.127E+01 -.484E+01 -.172E+01 -.208E-05 -.758E-05 0.163E-04
0.394E+02 -.565E+02 0.742E+02 -.443E+02 0.603E+02 -.774E+02 0.537E+01 -.419E+01 0.349E+01 0.191E-04 -.171E-04 -.800E-05
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0.720E+02 0.132E+02 0.472E+02 -.758E+02 -.126E+02 -.509E+02 0.383E+01 -.678E+00 0.366E+01 -.119E-04 0.425E-06 -.126E-04
0.574E+02 0.397E+02 -.476E+02 -.596E+02 -.414E+02 0.520E+02 0.230E+01 0.167E+01 -.448E+01 -.152E-04 0.122E-05 0.248E-04
0.420E+01 0.685E+02 0.273E+02 -.107E+01 -.725E+02 -.291E+02 -.317E+01 0.402E+01 0.173E+01 0.510E-05 -.723E-05 -.107E-04
0.658E+02 -.606E+02 0.908E+02 -.701E+02 0.643E+02 -.959E+02 0.457E+01 -.389E+01 0.533E+01 0.187E-04 -.211E-04 -.938E-05
0.114E+03 0.120E+01 -.424E+02 -.120E+03 -.299E+01 0.452E+02 0.721E+01 0.189E+01 -.301E+01 -.594E-04 -.258E-04 0.488E-04
-.775E+01 -.358E+02 0.501E+02 0.885E+01 0.368E+02 -.534E+02 -.122E+01 -.925E+00 0.296E+01 0.230E-04 0.184E-04 -.245E-04
0.900E+01 -.631E+02 -.295E+02 -.906E+01 0.658E+02 0.317E+02 0.341E-01 -.250E+01 -.196E+01 0.698E-05 0.296E-04 0.686E-05
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-.902E+01 0.279E+02 0.544E+02 0.917E+01 -.292E+02 -.579E+02 -.414E+00 0.982E+00 0.306E+01 0.312E-04 -.585E-05 -.204E-04
0.258E+02 0.601E+02 -.180E+01 -.277E+02 -.622E+02 0.596E+00 0.191E+01 0.203E+01 0.131E+01 0.643E-05 -.383E-04 -.270E-04
-.176E+02 0.430E+02 -.311E+02 0.201E+02 -.444E+02 0.323E+02 -.251E+01 0.145E+01 -.113E+01 0.465E-04 -.258E-04 -.839E-05
0.861E+02 -.197E+02 -.249E+02 -.932E+02 0.221E+02 0.235E+02 0.682E+01 -.238E+01 0.130E+01 -.117E-03 0.562E-04 -.943E-05
-.179E+02 -.452E+02 -.773E+02 0.211E+02 0.495E+02 0.818E+02 -.323E+01 -.437E+01 -.453E+01 0.588E-04 0.933E-04 0.860E-04
-.517E+02 -.222E+02 0.388E+02 0.527E+02 0.226E+02 -.395E+02 -.435E+01 -.417E+00 0.128E+01 0.118E-04 0.113E-04 -.156E-04
-.208E+01 -.594E+02 -.592E+02 0.220E+01 0.627E+02 0.661E+02 -.190E+00 -.314E+01 -.642E+01 0.299E-04 0.198E-04 -.107E-04
-.203E+02 -.108E+02 -.855E+02 0.196E+02 0.108E+02 0.907E+02 0.952E+00 0.882E-01 -.519E+01 -.724E-05 -.160E-04 0.359E-06
-.958E+02 0.147E+02 -.651E+01 0.101E+03 -.162E+02 0.571E+01 -.510E+01 0.166E+01 0.858E+00 -.275E-04 -.209E-04 -.115E-05
-.421E+02 -.543E+02 0.806E+02 0.455E+02 0.598E+02 -.838E+02 -.371E+01 -.581E+01 0.349E+01 0.142E-04 -.118E-04 -.195E-04
0.162E+02 -.930E+01 -.822E+02 -.164E+02 0.889E+01 0.871E+02 0.596E+00 0.475E+00 -.526E+01 0.140E-04 -.148E-04 0.235E-04
0.372E+02 0.325E+02 -.286E+00 -.394E+02 -.357E+02 -.902E+00 0.145E+01 0.413E+01 0.187E+01 0.305E-04 -.280E-04 0.129E-04
0.484E+02 -.557E+02 -.377E+01 -.508E+02 0.585E+02 0.249E+01 0.271E+01 -.375E+01 0.168E+01 0.741E-05 -.419E-05 0.130E-04
0.116E+02 -.813E+02 0.145E+02 -.118E+02 0.860E+02 -.166E+02 0.199E+00 -.488E+01 0.210E+01 -.265E-05 -.373E-04 0.209E-04
0.448E+01 -.357E+02 -.727E+02 -.419E+01 0.363E+02 0.778E+02 -.211E+00 -.565E+00 -.525E+01 -.695E-06 -.202E-04 0.333E-04
0.626E+02 -.149E+02 -.814E-01 -.673E+02 0.126E+02 -.958E+00 0.480E+01 0.223E+01 0.999E+00 0.392E-05 -.212E-04 0.155E-04
-.280E+02 -.895E+02 0.876E+02 0.293E+02 0.959E+02 -.926E+02 -.133E+01 -.641E+01 0.509E+01 0.473E-05 -.203E-04 -.394E-04
-.381E+02 -.891E+02 -.754E+02 0.385E+02 0.958E+02 0.823E+02 -.456E+00 -.610E+01 -.632E+01 -.132E-04 0.731E-06 0.562E-04
-.457E+02 0.146E+02 0.517E+02 0.464E+02 -.148E+02 -.547E+02 -.674E+00 0.100E+00 0.298E+01 0.841E-05 0.173E-04 0.176E-04
-.710E+02 0.265E+02 -.191E+02 0.733E+02 -.274E+02 0.207E+02 -.242E+01 0.793E+00 -.170E+01 -.338E-04 0.315E-05 0.284E-04
0.368E+02 0.436E+02 0.187E+00 -.396E+02 -.450E+02 0.878E+00 0.269E+01 0.134E+01 -.968E+00 -.130E-04 0.213E-04 0.284E-04
0.639E+01 0.742E+00 0.519E+02 -.691E+01 0.104E+01 -.543E+02 0.574E+00 -.175E+01 0.249E+01 -.170E-05 0.322E-04 0.109E-04
0.369E+02 -.234E+01 -.279E+02 -.392E+02 0.425E+01 0.281E+02 0.236E+01 -.195E+01 -.307E+00 0.830E-04 -.190E-04 0.273E-04
0.167E+02 0.577E+02 -.244E+02 -.177E+02 -.604E+02 0.248E+02 0.988E+00 0.285E+01 -.367E+00 0.562E-04 0.557E-04 0.109E-04
-.277E+02 -.565E+02 -.535E+02 0.288E+02 0.625E+02 0.548E+02 -.122E+01 -.660E+01 -.141E+01 -.403E-04 -.220E-03 -.596E-04
-.763E+02 0.556E+02 -.455E+02 0.817E+02 -.594E+02 0.469E+02 -.566E+01 0.389E+01 -.156E+01 -.187E-03 0.131E-03 -.708E-04
-.701E+02 0.118E+02 0.660E+02 0.757E+02 -.102E+02 -.712E+02 -.526E+01 -.152E+01 0.501E+01 0.737E-04 0.545E-04 -.339E-04
-.326E+02 0.843E+02 -.310E+02 0.343E+02 -.896E+02 0.349E+02 -.169E+01 0.548E+01 -.408E+01 0.261E-04 -.217E-04 0.769E-04
-----------------------------------------------------------------------------------------------
0.281E+02 -.521E+02 -.356E+02 0.156E-12 0.327E-12 0.234E-12 -.281E+02 0.521E+02 0.356E+02 0.122E-02 -.778E-03 0.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35841 10.55893 4.78580 0.156065 -0.076103 0.051338
7.90248 7.92901 4.09592 -0.025394 -0.143398 0.056491
4.00437 9.12694 3.33361 -0.010130 -0.033898 -0.035601
19.58718 12.81782 7.37377 0.418012 0.238088 0.109695
16.88940 11.66683 7.75464 -1.401580 -0.561896 -1.028649
17.95910 15.52696 7.36045 -0.055147 -0.041425 -0.037093
7.95273 9.78813 4.17404 0.212367 -0.010042 -0.155792
4.96644 10.71296 3.58196 -0.104158 -0.200778 0.175890
10.69126 10.82312 5.33628 -0.443308 -0.334086 -0.266562
13.21259 9.42852 5.14959 0.674685 0.955773 0.835547
11.13454 8.44159 7.20500 -0.213765 -0.121447 -0.221675
18.43105 11.54345 6.76876 -0.343715 -0.149279 -0.655956
19.40779 14.52521 6.68429 0.134125 0.285434 -0.002256
19.20702 8.43888 6.63874 0.119587 0.109131 -0.008024
17.23599 6.42514 5.54668 0.051991 0.316229 0.048255
17.07339 7.31483 8.48191 0.012422 -0.181453 0.272043
8.29173 10.32828 2.64724 -0.333344 0.474329 -0.264205
9.15023 10.24803 5.21666 -0.208710 0.057883 0.074741
5.67986 11.25181 2.17225 -0.296262 0.300480 -0.410546
3.90838 11.89559 4.05698 -0.642554 0.216521 0.178552
18.02829 11.70996 5.12746 0.558030 0.200091 0.785826
18.99220 10.02018 7.05095 0.078564 -0.039383 -0.093736
19.35502 14.26519 5.02739 -0.120472 0.051305 0.116728
20.80187 15.40237 6.92609 0.059604 -0.447836 -0.598751
11.68546 9.53129 5.95028 -0.145013 -0.344628 -0.026080
10.23788 9.18476 8.48152 0.444704 0.108757 0.188041
13.53460 11.17581 4.97477 4.347471 -0.631598 -0.893616
17.81533 7.42308 6.89761 0.105474 -0.061276 -0.425542
18.13534 7.69640 9.78940 0.262361 0.496702 0.137152
18.26194 5.16738 4.96207 -0.219961 -0.260724 0.508720
6.01017 9.98637 5.66017 -0.033103 0.048045 0.095312
6.62124 11.57337 5.13555 -0.070960 -0.027551 0.023344
7.58047 10.87303 2.21764 0.417541 -0.424406 0.334675
7.73563 7.44044 5.06251 -0.052917 0.022485 0.180162
8.84623 7.52715 3.70172 0.060495 0.059787 -0.084120
7.10008 7.60929 3.41703 -0.044607 -0.050017 -0.076992
3.21407 9.27665 2.57991 0.004345 -0.065450 0.024938
3.52583 8.79404 4.27210 0.051550 0.036150 -0.098467
4.65620 8.31223 2.98340 -0.033119 -0.006327 -0.003479
5.10132 11.72001 1.53540 0.269204 -0.203128 0.260885
3.03754 11.63594 4.41874 0.432301 0.091851 -0.200421
11.19654 11.21382 4.01574 -0.115832 0.089408 -0.318893
10.67416 11.97603 6.25589 -0.026199 0.210737 0.234148
14.10001 8.56221 6.04008 -0.161952 0.257412 -0.283333
13.37012 8.95604 3.77102 -0.268506 -0.383592 -0.445972
10.20376 7.45589 6.58151 -0.010501 -0.069710 0.107939
12.34262 7.75785 7.75515 -0.064326 0.079705 0.049643
9.30287 9.52288 8.29475 -0.302291 0.019556 -0.099862
10.70601 9.82729 9.12411 -0.022179 -0.132873 -0.070498
14.65170 11.26177 4.66441 -3.338128 -0.022707 0.597570
13.56887 11.60198 5.89790 -0.074820 0.248215 0.481525
19.38771 12.80617 8.45933 0.252951 0.133502 -0.003147
20.61703 12.49208 7.19617 0.334383 0.084596 0.053808
18.51853 12.45974 4.70246 -0.331249 -0.318021 0.273089
16.78889 11.57079 8.85313 0.401186 0.058888 -0.414006
16.53742 10.68268 7.28625 -0.737439 0.948157 0.679322
16.26274 12.52939 7.36900 0.318411 -0.914695 0.398174
17.93148 16.53993 6.91888 0.056516 -0.121505 0.046660
18.02199 15.64116 8.45938 0.077769 -0.020124 -0.157453
16.98261 15.06083 7.15230 0.072454 -0.043773 -0.041347
19.50906 15.03198 4.45225 0.006659 -0.011148 0.007732
20.82395 16.05734 7.61843 -0.003833 0.565487 0.589552
19.53156 8.35615 5.17892 0.012886 -0.081282 0.048523
20.38622 8.03121 7.46652 -0.108606 -0.113645 -0.087313
15.98244 5.79826 6.03029 -0.090981 -0.062090 0.097250
16.97760 7.27859 4.34926 0.053318 0.031491 0.082061
15.93674 8.27641 8.62254 0.036481 -0.040527 -0.059081
16.59794 5.90032 8.64931 0.030895 0.157139 -0.017083
18.32821 8.69031 9.98900 -0.121245 -0.555280 -0.076277
18.96425 7.13530 10.00169 -0.220455 0.093002 -0.108838
18.98695 5.37618 4.29377 0.305544 0.060228 -0.249390
18.51969 4.37856 5.56143 -0.033599 0.200540 -0.185276
-----------------------------------------------------------------------------------
total drift: -0.010684 0.006331 0.012553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.2734408608 eV
energy without entropy= -382.3241267382 energy(sigma->0) = -382.29033615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.187
2 0.673 1.510 0.017 2.200
3 0.671 1.503 0.017 2.191
4 0.675 1.517 0.014 2.206
5 0.668 1.484 0.016 2.168
6 0.670 1.495 0.017 2.182
7 0.667 0.964 0.336 1.967
8 0.674 0.971 0.328 1.973
9 0.682 0.975 0.274 1.931
10 0.685 0.977 0.226 1.888
11 0.679 0.982 0.235 1.896
12 0.668 0.969 0.339 1.976
13 0.671 0.956 0.317 1.944
14 0.672 0.958 0.271 1.901
15 0.678 0.976 0.231 1.885
16 0.679 0.976 0.236 1.891
17 1.243 2.944 0.010 4.196
18 1.235 2.974 0.005 4.214
19 1.243 2.948 0.010 4.201
20 1.244 2.946 0.010 4.200
21 1.246 2.921 0.010 4.177
22 1.234 2.976 0.004 4.215
23 1.243 2.948 0.010 4.201
24 1.244 2.957 0.011 4.211
25 0.975 2.206 0.006 3.187
26 0.966 2.230 0.014 3.210
27 0.997 2.110 0.015 3.122
28 0.974 2.187 0.006 3.167
29 0.962 2.224 0.014 3.200
30 0.964 2.236 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.144 0.005 0.000 0.150
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.152 0.006 0.000 0.158
42 0.154 0.001 0.000 0.154
43 0.154 0.001 0.000 0.155
44 0.148 0.001 0.000 0.149
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.162 0.004 0.000 0.167
49 0.160 0.004 0.000 0.164
50 0.133 0.002 0.000 0.135
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.146 0.005 0.000 0.152
55 0.159 0.002 0.000 0.161
56 0.154 0.002 0.000 0.156
57 0.155 0.002 0.000 0.157
58 0.160 0.002 0.000 0.163
59 0.160 0.002 0.000 0.162
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.160 0.006 0.000 0.167
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.152
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.157 0.004 0.000 0.161
70 0.159 0.004 0.000 0.164
71 0.163 0.004 0.000 0.168
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.63 3.03 91.76
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 710.752
User time (sec): 639.831
System time (sec): 70.920
Elapsed time (sec): 713.187
Maximum memory used (kb): 1305284.
Average memory used (kb): N/A
Minor page faults: 397795
Major page faults: 0
Voluntary context switches: 12572