iterations/neb0_image02_iter71_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 13:21:26
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 0.204 0.527 0.313- 31 1.10 32 1.11 8 1.87 7 1.89
2 0.258 0.399 0.256- 36 1.09 34 1.10 35 1.10 7 1.89
3 0.128 0.458 0.209- 37 1.11 38 1.11 39 1.11 8 1.88
4 0.654 0.636 0.504- 53 1.10 52 1.10 13 1.83 12 1.93
5 0.557 0.579 0.493- 55 1.10 56 1.12 57 1.14 12 1.87
6 0.607 0.772 0.503- 60 1.10 58 1.10 59 1.10 13 1.85
7 0.258 0.493 0.268- 18 1.59 17 1.68 2 1.89 1 1.89
8 0.159 0.538 0.229- 20 1.67 19 1.69 1 1.87 3 1.88
9 0.350 0.541 0.341- 43 1.48 42 1.52 18 1.75 25 1.79
10 0.440 0.479 0.348- 45 1.49 44 1.53 27 1.75 25 1.76
11 0.363 0.422 0.470- 47 1.44 46 1.50 26 1.70 25 1.80
12 0.615 0.572 0.448- 22 1.67 21 1.68 5 1.87 4 1.93
13 0.653 0.721 0.460- 24 1.64 23 1.69 4 1.83 6 1.85
14 0.643 0.419 0.452- 64 1.52 63 1.59 22 1.62 28 1.71
15 0.584 0.315 0.388- 65 1.56 30 1.56 66 1.63 28 1.68
16 0.571 0.368 0.572- 67 1.41 68 1.45 28 1.73 29 2.18
17 0.272 0.535 0.175- 33 1.02 7 1.68
18 0.295 0.510 0.340- 7 1.59 9 1.75
19 0.185 0.565 0.136- 40 0.95 8 1.69
20 0.122 0.600 0.247- 41 0.96 8 1.67
21 0.621 0.579 0.337- 54 1.00 12 1.68
22 0.632 0.496 0.479- 14 1.62 12 1.67
23 0.650 0.713 0.348- 61 0.95 13 1.69
24 0.702 0.757 0.480- 62 1.04 13 1.64
25 0.384 0.474 0.382- 10 1.76 9 1.79 11 1.80
26 0.336 0.465 0.552- 49 1.00 48 1.04 11 1.70
27 0.461 0.560 0.358- 50 1.02 51 1.08 10 1.75
28 0.599 0.368 0.471- 15 1.68 14 1.71 16 1.73
29 0.617 0.388 0.682- 69 0.65 70 0.77 16 2.18
30 0.617 0.260 0.357- 72 1.09 71 1.21 15 1.56
31 0.192 0.496 0.369- 1 1.10
32 0.211 0.578 0.338- 1 1.11
33 0.244 0.547 0.141- 17 1.02
34 0.254 0.380 0.324- 2 1.10
35 0.290 0.381 0.230- 2 1.10
36 0.231 0.381 0.214- 2 1.09
37 0.100 0.461 0.160- 3 1.11
38 0.114 0.439 0.273- 3 1.11
39 0.151 0.418 0.185- 3 1.11
40 0.168 0.584 0.090- 19 0.95
41 0.094 0.589 0.276- 20 0.96
42 0.365 0.558 0.247- 9 1.52
43 0.349 0.600 0.402- 9 1.48
44 0.464 0.427 0.404- 10 1.53
45 0.443 0.464 0.250- 10 1.49
46 0.330 0.374 0.429- 11 1.50
47 0.401 0.390 0.507- 11 1.44
48 0.304 0.483 0.548- 26 1.04
49 0.355 0.489 0.597- 26 1.00
50 0.481 0.575 0.307- 27 1.02
51 0.472 0.579 0.423- 27 1.08
52 0.649 0.637 0.577- 4 1.10
53 0.687 0.611 0.496- 4 1.10
54 0.629 0.626 0.322- 21 1.00
55 0.559 0.565 0.563- 5 1.10
56 0.531 0.548 0.459- 5 1.12
57 0.544 0.633 0.490- 5 1.14
58 0.605 0.822 0.474- 6 1.10
59 0.608 0.776 0.576- 6 1.10
60 0.575 0.747 0.486- 6 1.10
61 0.656 0.751 0.313- 23 0.95
62 0.702 0.799 0.522- 24 1.04
63 0.658 0.414 0.350- 14 1.59
64 0.684 0.398 0.505- 14 1.52
65 0.539 0.281 0.413- 15 1.56
66 0.571 0.359 0.300- 15 1.63
67 0.541 0.422 0.578- 16 1.41
68 0.556 0.301 0.588- 16 1.45
69 0.619 0.420 0.674- 29 0.65
70 0.633 0.359 0.670- 29 0.77
71 0.646 0.271 0.303- 30 1.21
72 0.631 0.221 0.400- 30 1.09
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)
0.203764790 0.527326530 0.313319180
0.257532800 0.399116370 0.256238120
0.127519270 0.457616320 0.208958140
0.654119030 0.635892370 0.504444360
0.556603600 0.579493990 0.492612040
0.606505760 0.771620460 0.503019100
0.258097070 0.493097600 0.267885830
0.158542650 0.538142590 0.228823170
0.349878810 0.541015820 0.341324100
0.440082230 0.479448870 0.347564940
0.362537830 0.422272480 0.469835850
0.614649710 0.572158720 0.448338150
0.653462020 0.721220310 0.459921800
0.643071320 0.419226170 0.451724020
0.583879650 0.315479030 0.388204580
0.571364540 0.368169350 0.572232460
0.272235340 0.534997130 0.174656680
0.295195840 0.510096280 0.340252530
0.185119460 0.564923420 0.136064710
0.121892780 0.599569100 0.246717390
0.620654890 0.579036090 0.337050650
0.631710340 0.495796590 0.478673360
0.649699190 0.712808720 0.348038430
0.701633010 0.757280380 0.479606880
0.384055590 0.474464500 0.382415330
0.336132350 0.464591510 0.552413260
0.461286830 0.560466600 0.358376810
0.598543580 0.367756360 0.470571150
0.617243440 0.388139760 0.682001990
0.617268860 0.260269260 0.356688500
0.192370650 0.495726330 0.369067710
0.211490070 0.578273870 0.337683370
0.243828050 0.546792830 0.140580460
0.253809710 0.379553380 0.324116330
0.289734760 0.381494950 0.229679110
0.230862740 0.380501450 0.214034440
0.099739690 0.461488530 0.160494090
0.113533000 0.439275900 0.272961040
0.150822080 0.418240620 0.185264280
0.167965910 0.584478390 0.090007130
0.094430840 0.589463450 0.276239960
0.364984670 0.557698410 0.247050720
0.349215230 0.599556080 0.401857960
0.464052550 0.427412480 0.404353020
0.442950420 0.464431120 0.250157850
0.329789630 0.374249950 0.429307210
0.401149260 0.389596210 0.506658680
0.303667560 0.483018590 0.547503780
0.354789330 0.489057450 0.597143190
0.481462200 0.574914880 0.307191960
0.471729640 0.578696760 0.422899620
0.648701150 0.637218450 0.577274170
0.686764340 0.611483120 0.495511100
0.628622640 0.626308800 0.322484210
0.559067230 0.564542700 0.562838730
0.531150400 0.547902130 0.458534850
0.544277320 0.633357110 0.490051910
0.605035980 0.821930870 0.474216730
0.607724790 0.775825650 0.575886880
0.575008110 0.747180740 0.485560160
0.655791910 0.751163160 0.312831550
0.701940640 0.798760520 0.521844230
0.657538880 0.414443670 0.349778950
0.683975230 0.398024380 0.504738380
0.538910490 0.280996720 0.412595500
0.571256120 0.359342860 0.300394670
0.541089570 0.422121310 0.578323680
0.555523280 0.300636700 0.588133870
0.619305490 0.420225380 0.674403310
0.632560120 0.358703470 0.669939720
0.646242280 0.270714920 0.302696760
0.630530870 0.221006120 0.399542330
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)
0.20376479 0.52732653 0.31331918
0.25753280 0.39911637 0.25623812
0.12751927 0.45761632 0.20895814
0.65411903 0.63589237 0.50444436
0.55660360 0.57949399 0.49261204
0.60650576 0.77162046 0.50301910
0.25809707 0.49309760 0.26788583
0.15854265 0.53814259 0.22882317
0.34987881 0.54101582 0.34132410
0.44008223 0.47944887 0.34756494
0.36253783 0.42227248 0.46983585
0.61464971 0.57215872 0.44833815
0.65346202 0.72122031 0.45992180
0.64307132 0.41922617 0.45172402
0.58387965 0.31547903 0.38820458
0.57136454 0.36816935 0.57223246
0.27223534 0.53499713 0.17465668
0.29519584 0.51009628 0.34025253
0.18511946 0.56492342 0.13606471
0.12189278 0.59956910 0.24671739
0.62065489 0.57903609 0.33705065
0.63171034 0.49579659 0.47867336
0.64969919 0.71280872 0.34803843
0.70163301 0.75728038 0.47960688
0.38405559 0.47446450 0.38241533
0.33613235 0.46459151 0.55241326
0.46128683 0.56046660 0.35837681
0.59854358 0.36775636 0.47057115
0.61724344 0.38813976 0.68200199
0.61726886 0.26026926 0.35668850
0.19237065 0.49572633 0.36906771
0.21149007 0.57827387 0.33768337
0.24382805 0.54679283 0.14058046
0.25380971 0.37955338 0.32411633
0.28973476 0.38149495 0.22967911
0.23086274 0.38050145 0.21403444
0.09973969 0.46148853 0.16049409
0.11353300 0.43927590 0.27296104
0.15082208 0.41824062 0.18526428
0.16796591 0.58447839 0.09000713
0.09443084 0.58946345 0.27623996
0.36498467 0.55769841 0.24705072
0.34921523 0.59955608 0.40185796
0.46405255 0.42741248 0.40435302
0.44295042 0.46443112 0.25015785
0.32978963 0.37424995 0.42930721
0.40114926 0.38959621 0.50665868
0.30366756 0.48301859 0.54750378
0.35478933 0.48905745 0.59714319
0.48146220 0.57491488 0.30719196
0.47172964 0.57869676 0.42289962
0.64870115 0.63721845 0.57727417
0.68676434 0.61148312 0.49551110
0.62862264 0.62630880 0.32248421
0.55906723 0.56454270 0.56283873
0.53115040 0.54790213 0.45853485
0.54427732 0.63335711 0.49005191
0.60503598 0.82193087 0.47421673
0.60772479 0.77582565 0.57588688
0.57500811 0.74718074 0.48556016
0.65579191 0.75116316 0.31283155
0.70194064 0.79876052 0.52184423
0.65753888 0.41444367 0.34977895
0.68397523 0.39802438 0.50473838
0.53891049 0.28099672 0.41259550
0.57125612 0.35934286 0.30039467
0.54108957 0.42212131 0.57832368
0.55552328 0.30063670 0.58813387
0.61930549 0.42022538 0.67440331
0.63256012 0.35870347 0.66993972
0.64624228 0.27071492 0.30269676
0.63053087 0.22100612 0.39954233
position of ions in cartesian coordinates (Angst):
6.11294370 10.54653060 4.69978770
7.72598400 7.98232740 3.84357180
3.82557810 9.15232640 3.13437210
19.62357090 12.71784740 7.56666540
16.69810800 11.58987980 7.38918060
18.19517280 15.43240920 7.54528650
7.74291210 9.86195200 4.01828745
4.75627950 10.76285180 3.43234755
10.49636430 10.82031640 5.11986150
13.20246690 9.58897740 5.21347410
10.87613490 8.44544960 7.04753775
18.43949130 11.44317440 6.72507225
19.60386060 14.42440620 6.89882700
19.29213960 8.38452340 6.77586030
17.51638950 6.30958060 5.82306870
17.14093620 7.36338700 8.58348690
8.16706020 10.69994260 2.61985020
8.85587520 10.20192560 5.10378795
5.55358380 11.29846840 2.04097065
3.65678340 11.99138200 3.70076085
18.61964670 11.58072180 5.05575975
18.95131020 9.91593180 7.18010040
19.49097570 14.25617440 5.22057645
21.04899030 15.14560760 7.19410320
11.52166770 9.48929000 5.73622995
10.08397050 9.29183020 8.28619890
13.83860490 11.20933200 5.37565215
17.95630740 7.35512720 7.05856725
18.51730320 7.76279520 10.23002985
18.51806580 5.20538520 5.35032750
5.77111950 9.91452660 5.53601565
6.34470210 11.56547740 5.06525055
7.31484150 10.93585660 2.10870690
7.61429130 7.59106760 4.86174495
8.69204280 7.62989900 3.44518665
6.92588220 7.61002900 3.21051660
2.99219070 9.22977060 2.40741135
3.40599000 8.78551800 4.09441560
4.52466240 8.36481240 2.77896420
5.03897730 11.68956780 1.35010695
2.83292520 11.78926900 4.14359940
10.94954010 11.15396820 3.70576080
10.47645690 11.99112160 6.02786940
13.92157650 8.54824960 6.06529530
13.28851260 9.28862240 3.75236775
9.89368890 7.48499900 6.43960815
12.03447780 7.79192420 7.59988020
9.11002680 9.66037180 8.21255670
10.64367990 9.78114900 8.95714785
14.44386600 11.49829760 4.60787940
14.15188920 11.57393520 6.34349430
19.46103450 12.74436900 8.65911255
20.60293020 12.22966240 7.43266650
18.85867920 12.52617600 4.83726315
16.77201690 11.29085400 8.44258095
15.93451200 10.95804260 6.87802275
16.32831960 12.66714220 7.35077865
18.15107940 16.43861740 7.11325095
18.23174370 15.51651300 8.63830320
17.25024330 14.94361480 7.28340240
19.67375730 15.02326320 4.69247325
21.05821920 15.97521040 7.82766345
19.72616640 8.28887340 5.24668425
20.51925690 7.96048760 7.57107570
16.16731470 5.61993440 6.18893250
17.13768360 7.18685720 4.50592005
16.23268710 8.44242620 8.67485520
16.66569840 6.01273400 8.82200805
18.57916470 8.40450760 10.11604965
18.97680360 7.17406940 10.04909580
19.38726840 5.41429840 4.54045140
18.91592610 4.42012240 5.99313495
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2391
Maximum index for augmentation-charges 1417 (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) : 0.1470364E+04 (-0.4419917E+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 = 14021.36085953
-Hartree energ DENC = -19517.17484335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82586313
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00292603
eigenvalues EBANDS = -1103.49463667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1470.36426879 eV
energy without entropy = 1470.36719482 energy(sigma->0) = 1470.36524414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1235394E+04 (-0.1162761E+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 = 14021.36085953
-Hartree energ DENC = -19517.17484335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82586313
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03625793
eigenvalues EBANDS = -2338.92761344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.97047597 eV
energy without entropy = 234.93421805 energy(sigma->0) = 234.95839000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5873495E+03 (-0.5832787E+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 = 14021.36085953
-Hartree energ DENC = -19517.17484335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82586313
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03156000
eigenvalues EBANDS = -2926.27237884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.37898735 eV
energy without entropy = -352.41054735 energy(sigma->0) = -352.38950735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7175632E+02 (-0.7146545E+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 = 14021.36085953
-Hartree energ DENC = -19517.17484335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82586313
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01697978
eigenvalues EBANDS = -2998.01411818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.13530691 eV
energy without entropy = -424.15228669 energy(sigma->0) = -424.14096683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1635264E+01 (-0.1631645E+01)
number of electron 183.9999843 magnetization
augmentation part 8.4325930 magnetization
Broyden mixing:
rms(total) = 0.44140E+01 rms(broyden)= 0.44113E+01
rms(prec ) = 0.45815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -19517.17484335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82586313
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01652896
eigenvalues EBANDS = -2999.64893092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.77057048 eV
energy without entropy = -425.78709943 energy(sigma->0) = -425.77608013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5038014E+02 (-0.1581847E+02)
number of electron 183.9999865 magnetization
augmentation part 6.4351865 magnetization
Broyden mixing:
rms(total) = 0.21339E+01 rms(broyden)= 0.21329E+01
rms(prec ) = 0.21708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -19954.22809366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.77070556
PAW double counting = 10086.43746749 -9941.11056862
entropy T*S EENTRO = 0.04187939
eigenvalues EBANDS = -2532.90438869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39043342 eV
energy without entropy = -375.43231281 energy(sigma->0) = -375.40439321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3337958E+01 (-0.1387773E+01)
number of electron 183.9999866 magnetization
augmentation part 6.1508849 magnetization
Broyden mixing:
rms(total) = 0.10900E+01 rms(broyden)= 0.10897E+01
rms(prec ) = 0.11149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.2653 1.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20088.60922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56694764
PAW double counting = 14857.00228823 -14712.41209433
entropy T*S EENTRO = 0.01263098
eigenvalues EBANDS = -2402.21558489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.05247497 eV
energy without entropy = -372.06510594 energy(sigma->0) = -372.05668529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1510564E+01 (-0.1877511E+00)
number of electron 183.9999865 magnetization
augmentation part 6.2362149 magnetization
Broyden mixing:
rms(total) = 0.44885E+00 rms(broyden)= 0.44880E+00
rms(prec ) = 0.46768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
2.2563 1.0634 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20161.77349222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55210163
PAW double counting = 17086.53688930 -16942.22567841
entropy T*S EENTRO = 0.03720110
eigenvalues EBANDS = -2331.27149760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.54191108 eV
energy without entropy = -370.57911217 energy(sigma->0) = -370.55431144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5567510E+00 (-0.1347066E+00)
number of electron 183.9999865 magnetization
augmentation part 6.2033164 magnetization
Broyden mixing:
rms(total) = 0.10621E+00 rms(broyden)= 0.10604E+00
rms(prec ) = 0.12587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.3046 1.0885 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20245.10628518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81578120
PAW double counting = 18816.38485966 -18672.40659616
entropy T*S EENTRO = 0.01185955
eigenvalues EBANDS = -2251.28734432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.98516012 eV
energy without entropy = -369.99701967 energy(sigma->0) = -369.98911331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6392731E-01 (-0.9628917E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1971467 magnetization
Broyden mixing:
rms(total) = 0.83595E-01 rms(broyden)= 0.83563E-01
rms(prec ) = 0.10081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
2.2075 1.4039 0.9323 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20264.10532262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33163869
PAW double counting = 18903.31193045 -18759.30376221
entropy T*S EENTRO = 0.02161893
eigenvalues EBANDS = -2232.77990117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.92123281 eV
energy without entropy = -369.94285173 energy(sigma->0) = -369.92843912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2543152E-01 (-0.2534669E-01)
number of electron 183.9999865 magnetization
augmentation part 6.1979545 magnetization
Broyden mixing:
rms(total) = 0.82863E-01 rms(broyden)= 0.82717E-01
rms(prec ) = 0.95430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
2.0457 2.0457 1.0657 1.0657 0.7744 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20283.14143471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62639039
PAW double counting = 18875.19633290 -18731.10537674
entropy T*S EENTRO = 0.02513269
eigenvalues EBANDS = -2214.09941094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.89580129 eV
energy without entropy = -369.92093398 energy(sigma->0) = -369.90417885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3221080E-01 (-0.4062907E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1930789 magnetization
Broyden mixing:
rms(total) = 0.34577E-01 rms(broyden)= 0.34477E-01
rms(prec ) = 0.48788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
2.3984 2.3984 1.1023 1.1023 0.8893 0.7455 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20294.98861129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86760890
PAW double counting = 18878.83990707 -18734.72073510
entropy T*S EENTRO = 0.02899856
eigenvalues EBANDS = -2202.49332375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86359049 eV
energy without entropy = -369.89258905 energy(sigma->0) = -369.87325668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6833568E-02 (-0.2851383E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1927590 magnetization
Broyden mixing:
rms(total) = 0.54431E-01 rms(broyden)= 0.54315E-01
rms(prec ) = 0.63510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.5665 2.5665 1.1078 1.1078 0.9255 0.9087 0.9087 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20311.93620778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14230875
PAW double counting = 18872.92806672 -18728.76915558
entropy T*S EENTRO = 0.03497258
eigenvalues EBANDS = -2185.85930673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.85675692 eV
energy without entropy = -369.89172950 energy(sigma->0) = -369.86841445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8013288E-03 (-0.6678913E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1907535 magnetization
Broyden mixing:
rms(total) = 0.40670E-01 rms(broyden)= 0.40302E-01
rms(prec ) = 0.48472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.7828 2.6057 1.1067 1.1067 1.0060 1.0060 0.8386 0.8386 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20321.04385311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27132862
PAW double counting = 18864.06949625 -18719.89618224
entropy T*S EENTRO = 0.03188674
eigenvalues EBANDS = -2176.89119697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.85595559 eV
energy without entropy = -369.88784233 energy(sigma->0) = -369.86658450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6392284E-02 (-0.5716528E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1901618 magnetization
Broyden mixing:
rms(total) = 0.42264E-01 rms(broyden)= 0.42012E-01
rms(prec ) = 0.48274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
3.4189 2.4563 1.6008 0.9013 0.9013 1.0575 1.0575 0.9313 0.9313 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20328.99792767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35966039
PAW double counting = 18854.75478031 -18710.57172789
entropy T*S EENTRO = 0.03575809
eigenvalues EBANDS = -2169.04545623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86234787 eV
energy without entropy = -369.89810597 energy(sigma->0) = -369.87426724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1060250E-01 (-0.5376931E-03)
number of electron 183.9999865 magnetization
augmentation part 6.1892536 magnetization
Broyden mixing:
rms(total) = 0.18620E-01 rms(broyden)= 0.18604E-01
rms(prec ) = 0.22227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
4.2060 2.5697 2.1653 0.8482 0.8482 1.1625 1.0046 1.0046 0.9170 0.9170
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20340.48220118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46038450
PAW double counting = 18841.42602156 -18697.23280342
entropy T*S EENTRO = 0.03441396
eigenvalues EBANDS = -2157.68133092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.87295037 eV
energy without entropy = -369.90736433 energy(sigma->0) = -369.88442169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1031248E-01 (-0.3496413E-03)
number of electron 183.9999865 magnetization
augmentation part 6.1886953 magnetization
Broyden mixing:
rms(total) = 0.63678E-02 rms(broyden)= 0.62195E-02
rms(prec ) = 0.83587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
5.0615 2.5806 2.2681 1.3699 0.8798 0.8798 1.0607 1.0607 0.9387 0.9387
0.8058 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20347.55740960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49819979
PAW double counting = 18829.65120060 -18685.45664418
entropy T*S EENTRO = 0.03435320
eigenvalues EBANDS = -2150.65552778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.88326285 eV
energy without entropy = -369.91761605 energy(sigma->0) = -369.89471391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8709554E-02 (-0.1825886E-03)
number of electron 183.9999865 magnetization
augmentation part 6.1883041 magnetization
Broyden mixing:
rms(total) = 0.10184E-01 rms(broyden)= 0.10146E-01
rms(prec ) = 0.11502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
5.2921 2.5876 2.4138 1.2381 0.8552 0.8552 1.0692 1.0692 0.9578 0.9578
0.9505 0.9505 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20350.90147381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50695972
PAW double counting = 18828.47929117 -18684.28439897
entropy T*S EENTRO = 0.03471172
eigenvalues EBANDS = -2147.32962736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.89197240 eV
energy without entropy = -369.92668412 energy(sigma->0) = -369.90354297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5018769E-02 (-0.2748941E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1883947 magnetization
Broyden mixing:
rms(total) = 0.85768E-02 rms(broyden)= 0.85759E-02
rms(prec ) = 0.96590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
6.2029 2.9626 2.4450 1.7697 0.9089 0.9089 1.1600 1.1600 0.9519 0.9519
0.9593 0.9593 0.8301 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20351.98898893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50481191
PAW double counting = 18832.69715294 -18688.50227759
entropy T*S EENTRO = 0.03476947
eigenvalues EBANDS = -2146.24502410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.89699117 eV
energy without entropy = -369.93176064 energy(sigma->0) = -369.90858099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7115940E-02 (-0.5071968E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1885334 magnetization
Broyden mixing:
rms(total) = 0.26081E-02 rms(broyden)= 0.25244E-02
rms(prec ) = 0.31197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
6.8356 3.0905 2.3651 2.2396 0.8827 0.8827 1.0219 1.0219 1.1163 1.1163
0.8661 0.8661 1.0503 0.8212 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20353.50948491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49745605
PAW double counting = 18837.18059708 -18692.98507251
entropy T*S EENTRO = 0.03524380
eigenvalues EBANDS = -2144.72541175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.90410711 eV
energy without entropy = -369.93935091 energy(sigma->0) = -369.91585504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2547760E-02 (-0.1269065E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1885269 magnetization
Broyden mixing:
rms(total) = 0.35620E-02 rms(broyden)= 0.35544E-02
rms(prec ) = 0.40604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
6.9790 3.3772 2.2913 2.2913 1.2393 1.2393 0.9803 0.9803 0.9134 0.9134
1.0183 1.0183 0.9277 0.9277 0.7800 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20353.87755498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49411732
PAW double counting = 18838.10973002 -18693.91329828
entropy T*S EENTRO = 0.03519250
eigenvalues EBANDS = -2144.35740657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.90665487 eV
energy without entropy = -369.94184737 energy(sigma->0) = -369.91838570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2196073E-02 (-0.1007024E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1883600 magnetization
Broyden mixing:
rms(total) = 0.18210E-02 rms(broyden)= 0.17947E-02
rms(prec ) = 0.20851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
7.3441 3.7609 2.3893 2.3893 1.5905 1.0870 1.0870 0.8923 0.8923 1.0762
1.0762 0.8695 0.8695 0.9689 0.9689 0.8341 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.00385453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48927126
PAW double counting = 18838.93058427 -18694.73438499
entropy T*S EENTRO = 0.03485368
eigenvalues EBANDS = -2144.22788575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.90885094 eV
energy without entropy = -369.94370462 energy(sigma->0) = -369.92046883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1256719E-02 (-0.5301540E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1882912 magnetization
Broyden mixing:
rms(total) = 0.10588E-02 rms(broyden)= 0.10584E-02
rms(prec ) = 0.12437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
7.8036 4.2148 2.4750 2.4750 1.4030 1.4030 1.0435 1.0435 0.8958 0.8958
1.1100 1.1100 1.1212 0.8699 0.8699 0.9319 0.8191 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.16844624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48788291
PAW double counting = 18839.19561525 -18694.99947786
entropy T*S EENTRO = 0.03490933
eigenvalues EBANDS = -2144.06315617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91010766 eV
energy without entropy = -369.94501699 energy(sigma->0) = -369.92174410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7338367E-03 (-0.2600639E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1882866 magnetization
Broyden mixing:
rms(total) = 0.87906E-03 rms(broyden)= 0.87896E-03
rms(prec ) = 0.10156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
7.9925 4.5053 2.6042 2.6042 2.1230 1.1343 1.1343 0.8911 0.8911 1.0525
1.0525 1.2233 1.0786 1.0786 0.8584 0.8584 0.8181 0.8181 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.24961956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48634573
PAW double counting = 18838.58638553 -18694.39037528
entropy T*S EENTRO = 0.03495647
eigenvalues EBANDS = -2143.98109951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91084150 eV
energy without entropy = -369.94579797 energy(sigma->0) = -369.92249365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4197937E-03 (-0.1425687E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1882790 magnetization
Broyden mixing:
rms(total) = 0.97188E-03 rms(broyden)= 0.97176E-03
rms(prec ) = 0.10860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
8.2371 5.0257 2.6886 2.6886 2.0137 1.3315 1.3315 1.2691 1.0154 1.0154
0.8939 0.8939 1.0578 1.0578 0.8602 0.8602 0.9823 0.8448 0.8191 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.30607680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48668475
PAW double counting = 18838.08011139 -18693.88412705
entropy T*S EENTRO = 0.03495729
eigenvalues EBANDS = -2143.92537601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91126129 eV
energy without entropy = -369.94621858 energy(sigma->0) = -369.92291372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1613245E-03 (-0.7531154E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1883102 magnetization
Broyden mixing:
rms(total) = 0.72050E-03 rms(broyden)= 0.71120E-03
rms(prec ) = 0.80077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
8.4086 5.3149 2.9233 2.4945 1.9451 1.3973 1.3973 1.5006 1.0590 1.0590
0.8889 0.8889 1.0691 1.0691 0.8469 0.8469 1.0509 0.9120 0.9120 0.8223
0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.32104138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48624372
PAW double counting = 18838.13441355 -18693.93825561
entropy T*S EENTRO = 0.03499468
eigenvalues EBANDS = -2143.91034269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91142262 eV
energy without entropy = -369.94641730 energy(sigma->0) = -369.92308751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1174935E-03 (-0.5753526E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1883182 magnetization
Broyden mixing:
rms(total) = 0.62625E-03 rms(broyden)= 0.62611E-03
rms(prec ) = 0.69063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
8.6166 5.6028 3.1883 2.3888 2.1353 1.9476 1.3020 1.3020 0.3224 1.0059
1.0059 0.8926 0.8926 1.1355 1.1355 1.0239 1.0239 0.8545 0.8545 0.9454
0.8179 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.33582157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48636004
PAW double counting = 18838.22149151 -18694.02529523
entropy T*S EENTRO = 0.03495507
eigenvalues EBANDS = -2143.89579505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91154011 eV
energy without entropy = -369.94649517 energy(sigma->0) = -369.92319180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5415631E-04 (-0.2332881E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1883196 magnetization
Broyden mixing:
rms(total) = 0.19493E-03 rms(broyden)= 0.18980E-03
rms(prec ) = 0.21320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
8.6342 5.7436 3.2329 2.3633 2.3633 1.4018 1.4018 1.7004 1.0396 1.0396
0.3224 0.8885 0.8885 1.1708 1.1708 1.0291 1.0291 0.8422 0.8422 0.9579
0.9579 0.8830 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.34450014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48633155
PAW double counting = 18838.08458623 -18693.88845694
entropy T*S EENTRO = 0.03494525
eigenvalues EBANDS = -2143.88706534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91159427 eV
energy without entropy = -369.94653951 energy(sigma->0) = -369.92324268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2529945E-04 (-0.2150937E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1883000 magnetization
Broyden mixing:
rms(total) = 0.39705E-03 rms(broyden)= 0.39585E-03
rms(prec ) = 0.43911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7772
8.6478 5.9922 3.4793 2.4600 2.4600 1.2942 1.2942 1.5686 1.2408 1.2408
1.2565 1.2565 1.0449 1.0449 0.3224 0.8896 0.8896 0.8558 0.8558 1.0006
1.0006 0.9034 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.35033515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48642732
PAW double counting = 18838.07707437 -18693.88102081
entropy T*S EENTRO = 0.03495036
eigenvalues EBANDS = -2143.88128079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91161956 eV
energy without entropy = -369.94656992 energy(sigma->0) = -369.92326968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2570439E-04 (-0.9058665E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1883007 magnetization
Broyden mixing:
rms(total) = 0.11892E-03 rms(broyden)= 0.11796E-03
rms(prec ) = 0.13396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
8.7235 6.3027 3.8674 2.5250 2.5250 2.1516 1.3954 1.3954 1.3608 1.3608
1.0475 1.0475 0.3224 0.8894 0.8894 1.1978 1.0925 1.0925 0.8458 0.8458
0.9237 0.9237 0.9054 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.35100430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48628925
PAW double counting = 18838.04739986 -18693.85130288
entropy T*S EENTRO = 0.03494949
eigenvalues EBANDS = -2143.88054181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91164527 eV
energy without entropy = -369.94659476 energy(sigma->0) = -369.92329510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1938286E-04 (-0.8898026E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1883101 magnetization
Broyden mixing:
rms(total) = 0.16623E-03 rms(broyden)= 0.16485E-03
rms(prec ) = 0.18309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
8.7880 6.6113 4.2712 2.7723 2.4965 2.1267 1.2307 1.2307 1.2820 1.2820
1.3713 0.3224 1.0479 1.0479 0.8888 0.8888 1.0856 1.0856 1.0611 1.0611
0.8562 0.8562 0.9658 0.8463 0.8463 0.8168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.35541611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48625624
PAW double counting = 18838.06677786 -18693.87066224
entropy T*S EENTRO = 0.03495959
eigenvalues EBANDS = -2143.87614511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91166465 eV
energy without entropy = -369.94662425 energy(sigma->0) = -369.92331785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6663711E-05 (-0.2878736E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1883101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14021.36085953
-Hartree energ DENC = -20354.35876287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48630585
PAW double counting = 18838.07779041 -18693.88170947
entropy T*S EENTRO = 0.03496172
eigenvalues EBANDS = -2143.87282208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.91167132 eV
energy without entropy = -369.94663304 energy(sigma->0) = -369.92332522
--------------------------------------------------------------------------------------------------------
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 -57.5278 2 -57.2983 3 -57.9019 4 -57.7285 5 -57.8922
6 -58.1041 7 -92.7872 8 -93.5040 9 -93.3383 10 -92.8542
11 -92.7933 12 -93.5176 13 -93.5528 14 -93.4969 15 -92.9237
16 -93.6160 17 -79.0017 18 -79.4909 19 -80.3905 20 -80.1854
21 -79.5705 22 -80.0918 23 -80.5554 24 -80.3534 25 -71.8570
26 -72.3701 27 -72.2955 28 -72.6035 29 -72.4054 30 -73.0160
31 -41.6450 32 -41.5169 33 -42.6334 34 -41.1609 35 -41.0444
36 -41.2634 37 -41.5922 38 -41.6404 39 -41.5584 40 -45.0104
41 -44.7721 42 -39.8388 43 -40.0615 44 -39.6425 45 -39.8435
46 -39.7241 47 -40.1812 48 -42.8359 49 -43.2651 50 -42.9561
51 -42.5386 52 -41.8084 53 -41.7387 54 -43.3604 55 -41.6786
56 -41.4907 57 -41.4397 58 -41.9930 59 -41.9996 60 -41.9724
61 -45.1639 62 -44.1160 63 -39.6926 64 -39.8996 65 -39.5512
66 -39.1372 67 -41.0036 68 -40.7917 69 -56.2987 70 -48.7447
71 -42.5047 72 -43.0602
E-fermi : -5.1181 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1275 2.00000
2 -25.0356 2.00000
3 -24.4484 2.00000
4 -24.3686 2.00000
5 -24.2985 2.00000
6 -23.7405 2.00000
7 -23.7195 2.00000
8 -23.0138 2.00000
9 -22.2339 2.00000
10 -21.0398 2.00000
11 -20.5031 2.00000
12 -20.2866 2.00000
13 -20.1925 2.00000
14 -19.2510 2.00000
15 -17.4566 2.00000
16 -17.0903 2.00000
17 -16.9418 2.00000
18 -16.5229 2.00000
19 -16.4926 2.00000
20 -16.1504 2.00000
21 -14.0899 2.00000
22 -13.8564 2.00000
23 -13.5761 2.00000
24 -13.4880 2.00000
25 -13.2163 2.00000
26 -13.0148 2.00000
27 -12.7625 2.00000
28 -12.5033 2.00000
29 -12.4986 2.00000
30 -12.4219 2.00000
31 -11.8094 2.00000
32 -11.6707 2.00000
33 -11.5689 2.00000
34 -11.3974 2.00000
35 -11.2731 2.00000
36 -11.2107 2.00000
37 -10.6812 2.00000
38 -10.4478 2.00000
39 -10.4009 2.00000
40 -10.1753 2.00000
41 -10.1323 2.00000
42 -10.1048 2.00000
43 -10.0182 2.00000
44 -9.7820 2.00000
45 -9.7579 2.00000
46 -9.6728 2.00000
47 -9.6213 2.00000
48 -9.5303 2.00000
49 -9.4201 2.00000
50 -9.3853 2.00000
51 -9.3258 2.00000
52 -9.2243 2.00000
53 -9.1608 2.00000
54 -9.1289 2.00000
55 -9.0418 2.00000
56 -8.9311 2.00000
57 -8.8767 2.00000
58 -8.7740 2.00000
59 -8.6306 2.00000
60 -8.5637 2.00000
61 -8.5305 2.00000
62 -8.4566 2.00000
63 -8.3025 2.00000
64 -8.2068 2.00000
65 -8.0413 2.00000
66 -8.0304 2.00000
67 -7.9882 2.00000
68 -7.9428 2.00000
69 -7.8104 2.00000
70 -7.6599 2.00000
71 -7.4775 2.00000
72 -7.3827 2.00000
73 -7.3423 2.00000
74 -7.2538 2.00000
75 -7.1632 2.00000
76 -7.1496 2.00000
77 -7.0921 2.00000
78 -7.0238 2.00000
79 -6.9635 2.00000
80 -6.8245 2.00000
81 -6.7721 2.00000
82 -6.6271 2.00000
83 -6.5601 2.00000
84 -6.4147 2.00000
85 -6.2880 2.00000
86 -6.1232 2.00000
87 -5.9293 2.00000
88 -5.8689 2.00000
89 -5.6673 2.00072
90 -5.4265 2.05153
91 -5.2848 1.99629
92 -5.2679 1.95146
93 -1.0083 -0.00000
94 -0.8843 -0.00000
95 -0.6876 -0.00000
96 -0.5959 -0.00000
97 -0.4547 -0.00000
98 -0.2575 -0.00000
99 -0.1427 -0.00000
100 -0.0160 -0.00000
101 0.0359 -0.00000
102 0.1018 -0.00000
103 0.1514 -0.00000
104 0.2108 0.00000
105 0.2297 0.00000
106 0.3121 0.00000
107 0.3276 0.00000
108 0.4147 0.00000
109 0.4716 0.00000
110 0.5398 0.00000
111 0.5720 0.00000
112 0.5971 0.00000
113 0.6128 0.00000
114 0.6577 0.00000
115 0.6818 0.00000
116 0.6950 0.00000
117 0.7334 0.00000
118 0.7584 0.00000
119 0.7732 0.00000
120 0.8176 0.00000
121 0.8424 0.00000
122 0.8754 0.00000
123 0.9072 0.00000
124 0.9228 0.00000
125 0.9684 0.00000
126 1.0192 0.00000
127 1.0413 0.00000
128 1.0593 0.00000
129 1.0998 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
10.176 13.531 0.001 0.003 -0.002 -0.004 -0.009 0.005
13.531 17.992 0.002 0.004 -0.002 -0.005 -0.012 0.006
0.001 0.002 -4.314 0.002 -0.003 8.442 -0.003 0.005
0.003 0.004 0.002 -4.311 0.001 -0.003 8.436 -0.001
-0.002 -0.002 -0.003 0.001 -4.307 0.005 -0.001 8.429
-0.004 -0.005 8.442 -0.003 0.005 -18.656 0.006 -0.009
-0.009 -0.012 -0.003 8.436 -0.001 0.006 -18.645 0.002
0.005 0.006 0.005 -0.001 8.429 -0.009 0.002 -18.630
total augmentation occupancy for first ion, spin component: 1
7.175 -3.028 0.091 0.184 -0.033 0.014 0.027 -0.006
-3.028 1.305 -0.072 -0.140 0.041 -0.008 -0.015 0.004
0.091 -0.072 1.589 -0.008 0.003 0.138 -0.005 0.006
0.184 -0.140 -0.008 1.573 -0.005 -0.005 0.129 -0.002
-0.033 0.041 0.003 -0.005 1.591 0.006 -0.002 0.121
0.014 -0.008 0.138 -0.005 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.005 0.129 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.121 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 5090.52915 3751.19692 5179.62213 546.62305 -478.43047 1372.49749
Hartree 7096.22154 5776.15525 7481.97929 492.56468 -408.63491 1354.97211
E(xc) -724.17510 -724.62487 -724.04368 0.37742 -0.50603 0.00614
Local -14181.93673-11469.61763-14637.12205 -1041.84392 863.00677 -2733.65105
n-local -65.99968 -61.12726 -69.36962 -3.67288 2.89689 -2.98967
augment 11.10223 8.67747 10.47746 0.09206 1.36717 0.00910
Kinetic 2754.60707 2746.39788 2723.65266 -3.80654 22.56145 3.51697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8887683 39.8205062 -22.0410627 -9.6661415 2.2608704 -5.6389241
in kB -1.2263365 7.0888347 -3.9237434 -1.7207636 0.4024795 -1.0038396
external PRESSURE = 0.6462516 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
-----------------------------------------------------------------------------------------------
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0.505E+02 0.182E+03 0.400E+02 -.501E+02 -.179E+03 -.402E+02 -.964E-01 -.255E+01 0.250E+00 0.162E-03 0.442E-04 0.352E-04
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0.838E+02 -.582E+02 -.699E+02 -.818E+02 0.578E+02 0.679E+02 -.247E+01 0.130E+01 0.168E+01 -.855E-04 0.554E-04 -.383E-04
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0.826E+02 -.223E+02 -.316E+02 -.877E+02 0.242E+02 0.312E+02 0.622E+01 -.227E+01 0.461E+00 0.149E-03 -.422E-04 -.148E-04
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0.139E+02 0.570E+00 -.785E+02 -.138E+02 -.206E+01 0.839E+02 -.340E+00 0.151E+01 -.522E+01 -.324E-04 0.293E-04 -.694E-05
0.421E+02 0.184E+02 0.947E+01 -.452E+02 -.212E+02 -.117E+02 0.357E+01 0.297E+01 0.241E+01 -.336E-04 0.898E-05 -.119E-04
0.369E+02 -.645E+02 -.139E+02 -.382E+02 0.681E+02 0.138E+02 0.160E+01 -.454E+01 0.153E+00 -.216E-04 0.293E-05 0.216E-05
0.118E+02 -.826E+02 0.136E+02 -.120E+02 0.878E+02 -.157E+02 0.297E+00 -.499E+01 0.213E+01 -.784E-05 -.897E-05 0.536E-05
0.577E+01 -.346E+02 -.742E+02 -.567E+01 0.351E+02 0.797E+02 -.118E+00 -.427E+00 -.541E+01 -.987E-05 -.109E-04 0.459E-04
0.622E+02 -.147E+02 0.127E+01 -.671E+02 0.123E+02 -.256E+01 0.473E+01 0.237E+01 0.130E+01 -.290E-04 -.275E-04 0.480E-05
-.309E+02 -.955E+02 0.849E+02 0.328E+02 0.104E+03 -.907E+02 -.173E+01 -.712E+01 0.517E+01 -.832E-05 -.196E-04 -.204E-04
-.363E+02 -.894E+02 -.595E+02 0.366E+02 0.921E+02 0.616E+02 -.292E+00 -.505E+01 -.383E+01 -.218E-04 0.366E-04 0.549E-04
-.457E+02 0.144E+02 0.493E+02 0.460E+02 -.145E+02 -.506E+02 -.762E+00 0.692E-01 0.249E+01 0.104E-05 0.516E-05 -.780E-05
-.702E+02 0.252E+02 -.181E+02 0.721E+02 -.258E+02 0.195E+02 -.240E+01 0.801E+00 -.150E+01 0.306E-04 -.181E-05 -.633E-04
0.379E+02 0.435E+02 0.232E+01 -.395E+02 -.443E+02 -.167E+01 0.239E+01 0.122E+01 -.477E+00 -.243E-04 0.104E-04 -.143E-04
0.948E+01 0.393E+01 0.508E+02 -.958E+01 -.347E+01 -.515E+02 0.633E+00 -.128E+01 0.196E+01 -.170E-04 0.121E-04 0.637E-05
0.358E+02 -.690E+01 -.286E+02 -.392E+02 0.107E+02 0.291E+02 0.226E+01 -.277E+01 -.235E+00 -.808E-04 0.336E-04 -.616E-04
0.198E+02 0.551E+02 -.273E+02 -.213E+02 -.587E+02 0.281E+02 0.106E+01 0.315E+01 -.578E+00 -.500E-04 -.363E-04 -.752E-04
-.242E+02 -.836E+02 -.264E+02 0.325E+02 0.165E+03 0.129E+02 -.122E+01 -.204E+02 0.339E+01 0.333E-04 0.297E-03 -.117E-03
-.737E+02 0.867E+02 -.153E+02 0.992E+02 -.118E+03 0.632E+01 -.894E+01 0.124E+02 0.355E+01 0.180E-03 -.206E-03 -.138E-03
-.613E+02 0.165E+02 0.567E+02 0.608E+02 -.165E+02 -.565E+02 -.290E+01 -.663E+00 0.280E+01 0.154E-04 0.232E-04 0.694E-05
-.402E+02 0.782E+02 -.300E+02 0.413E+02 -.807E+02 0.319E+02 -.208E+01 0.418E+01 -.331E+01 0.637E-05 0.553E-05 0.960E-05
-----------------------------------------------------------------------------------------------
0.652E+02 -.441E+02 -.153E+02 0.277E-12 -.497E-12 -.632E-12 -.652E+02 0.441E+02 0.153E+02 0.165E-03 -.627E-03 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.11294 10.54653 4.69979 -0.263063 0.163540 -0.539649
7.72598 7.98233 3.84357 0.290350 0.626435 0.081260
3.82558 9.15233 3.13437 0.042616 -0.219722 0.061753
19.62357 12.71785 7.56667 -0.607799 -1.159235 -0.197995
16.69811 11.58988 7.38918 -0.515969 0.889171 -0.350255
18.19517 15.43241 7.54529 -0.220772 0.090016 0.027469
7.74291 9.86195 4.01829 -0.765314 -0.085049 -1.539808
4.75628 10.76285 3.43235 -0.134036 -0.084949 -0.380896
10.49636 10.82032 5.11986 -1.099498 -1.625253 -0.218322
13.20247 9.58898 5.21347 -0.252880 -0.199298 0.572957
10.87613 8.44545 7.04754 -0.356419 0.561503 -1.648476
18.43949 11.44317 6.72507 0.596908 -0.047966 -0.230625
19.60386 14.42441 6.89883 -0.028560 -0.150257 -0.539910
19.29214 8.38452 6.77586 1.856225 0.064305 -1.280420
17.51639 6.30958 5.82307 -5.889114 3.312626 -1.501839
17.14094 7.36339 8.58349 2.867499 -0.020819 2.543839
8.16706 10.69994 2.61985 -1.494781 -0.280138 -0.196690
8.85588 10.20193 5.10379 3.339655 1.182295 1.384413
5.55358 11.29847 2.04097 0.578224 -0.747861 1.176287
3.65678 11.99138 3.70076 0.659008 0.107936 -0.167956
18.61965 11.58072 5.05576 -0.139139 0.554918 0.879192
18.95131 9.91593 7.18010 -0.250106 0.934829 -0.061371
19.49098 14.25617 5.22058 -0.280886 -0.947314 0.940037
21.04899 15.14561 7.19410 0.699909 2.794444 1.873233
11.52167 9.48929 5.73623 -0.320038 0.653241 0.064624
10.08397 9.29183 8.28620 -1.532429 0.176173 -0.032915
13.83860 11.20933 5.37565 0.083875 0.074234 1.668258
17.95631 7.35513 7.05857 0.217909 0.733954 1.409438
18.51730 7.76280 10.23003 -25.214543 -42.033216 13.015449
18.51807 5.20539 5.35033 8.268381 -5.323041 -3.356981
5.77112 9.91453 5.53602 -0.021727 0.137340 0.023676
6.34470 11.56548 5.06525 0.030742 -0.174485 0.149451
7.31484 10.93586 2.10871 1.212000 -0.157945 0.633402
7.61429 7.59107 4.86174 -0.066360 -0.247422 0.066404
8.69204 7.62990 3.44519 -0.097276 0.039015 0.024247
6.92588 7.61003 3.21052 -0.305298 -0.215341 -0.210395
2.99219 9.22977 2.40741 0.247385 0.049006 0.158188
3.40599 8.78552 4.09442 0.039234 0.065092 -0.211416
4.52466 8.36481 2.77896 -0.216542 0.225787 0.062560
5.03898 11.68957 1.35011 -0.750017 0.549653 -0.908954
2.83293 11.78927 4.14360 -0.528541 -0.164178 0.317295
10.94954 11.15397 3.70576 -0.183317 -0.028506 0.562599
10.47646 11.99112 6.02787 -0.029155 0.090999 0.002571
13.92158 8.54825 6.06530 -0.130497 0.260035 -0.331745
13.28851 9.28862 3.75237 0.137088 0.017684 0.047727
9.89369 7.48500 6.43961 0.147533 0.101785 0.145370
12.03448 7.79192 7.59988 0.709143 -0.494934 0.414432
9.11003 9.66037 8.21256 1.125232 -0.371897 0.073164
10.64368 9.78115 8.95715 0.172978 0.460226 0.552482
14.44387 11.49830 4.60788 0.140394 0.230515 0.264460
14.15189 11.57394 6.34349 -0.575208 -0.652452 -2.181583
19.46103 12.74437 8.65911 -0.125382 -0.006183 -0.073462
20.60293 12.22966 7.43267 0.167056 0.227994 -0.089830
18.85868 12.52618 4.83726 -0.031805 -0.595633 -0.034936
16.77202 11.29085 8.44258 -0.208125 0.011878 0.164082
15.93451 10.95804 6.87802 0.554663 0.162115 0.209854
16.32832 12.66714 7.35078 0.358153 -1.007857 0.070629
18.15108 16.43862 7.11325 0.074534 0.164858 -0.012505
18.23174 15.51651 8.63830 -0.021327 0.063664 0.124424
17.25024 14.94361 7.28340 -0.184380 -0.079281 0.016331
19.67376 15.02326 4.69247 0.226925 0.886512 -0.671114
21.05822 15.97521 7.82766 -0.049249 -2.296388 -1.772051
19.72617 8.28887 5.24668 -0.539515 -0.014313 1.209859
20.51926 7.96049 7.57108 -0.484456 0.125324 -0.130268
16.16731 5.61993 6.18893 0.817459 0.414572 0.169281
17.13768 7.18686 4.50592 0.533600 -0.816458 1.301809
16.23269 8.44243 8.67486 -1.106701 0.993251 0.185455
16.66570 6.01273 8.82201 -0.441691 -0.479715 0.182478
18.57916 8.40451 10.11605 7.061662 60.852888 -10.151907
18.97680 7.17407 10.04910 16.513970 -19.343450 -5.425322
19.38727 5.41430 4.54045 -3.347143 -0.664722 3.030363
18.91593 4.42012 5.99313 -0.961252 1.685463 -1.411207
-----------------------------------------------------------------------------------
total drift: -0.006335 -0.019773 -0.032072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -369.9116713155 eV
energy without entropy= -369.9466330356 energy(sigma->0) = -369.92332522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.486 0.013 2.170
2 0.672 1.506 0.017 2.195
3 0.670 1.489 0.017 2.176
4 0.671 1.489 0.013 2.173
5 0.670 1.484 0.016 2.170
6 0.673 1.518 0.017 2.209
7 0.671 0.974 0.349 1.994
8 0.671 0.945 0.308 1.923
9 0.675 0.902 0.214 1.791
10 0.676 0.962 0.226 1.864
11 0.682 0.989 0.237 1.908
12 0.664 0.924 0.305 1.892
13 0.676 0.981 0.332 1.989
14 0.671 0.959 0.283 1.913
15 0.689 1.047 0.317 2.053
16 0.699 0.939 0.176 1.814
17 1.249 2.911 0.010 4.170
18 1.239 2.958 0.005 4.202
19 1.240 2.967 0.010 4.217
20 1.245 2.950 0.011 4.206
21 1.249 2.918 0.010 4.177
22 1.235 2.976 0.005 4.215
23 1.241 2.962 0.010 4.213
24 1.248 2.912 0.009 4.169
25 0.974 2.158 0.006 3.137
26 0.959 2.247 0.013 3.220
27 0.962 2.196 0.013 3.171
28 0.978 2.244 0.007 3.229
29 1.062 2.540 0.034 3.635
30 0.974 2.189 0.011 3.174
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.138 0.005 0.000 0.143
34 0.163 0.002 0.000 0.165
35 0.160 0.002 0.000 0.163
36 0.165 0.002 0.000 0.167
37 0.160 0.002 0.000 0.162
38 0.160 0.002 0.000 0.162
39 0.159 0.002 0.000 0.161
40 0.162 0.006 0.000 0.169
41 0.159 0.006 0.000 0.165
42 0.146 0.001 0.000 0.147
43 0.152 0.001 0.000 0.153
44 0.148 0.001 0.000 0.149
45 0.151 0.001 0.000 0.151
46 0.150 0.001 0.000 0.151
47 0.158 0.001 0.000 0.158
48 0.153 0.004 0.000 0.157
49 0.165 0.004 0.000 0.170
50 0.160 0.004 0.000 0.164
51 0.146 0.003 0.000 0.149
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.143 0.005 0.000 0.149
55 0.162 0.002 0.000 0.164
56 0.158 0.002 0.000 0.160
57 0.155 0.002 0.000 0.157
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.165
61 0.161 0.006 0.000 0.168
62 0.135 0.004 0.000 0.139
63 0.141 0.000 0.000 0.142
64 0.149 0.001 0.000 0.149
65 0.145 0.001 0.000 0.146
66 0.139 0.000 0.000 0.139
67 0.159 0.001 0.000 0.160
68 0.154 0.001 0.000 0.155
69 0.344 0.019 0.001 0.364
70 0.264 0.012 0.001 0.277
71 0.123 0.002 0.000 0.124
72 0.143 0.003 0.000 0.146
--------------------------------------------------
tot 33.40 55.85 3.00 92.25
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 712.452
User time (sec): 637.420
System time (sec): 75.032
Elapsed time (sec): 714.925
Maximum memory used (kb): 1307516.
Average memory used (kb): N/A
Minor page faults: 378687
Major page faults: 0
Voluntary context switches: 12771