iterations/neb0_image03_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 13:21:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.316- 31 1.10 32 1.11 8 1.88 7 1.90
2 0.260 0.401 0.259- 36 1.08 34 1.10 35 1.10 7 1.90
3 0.129 0.456 0.215- 37 1.10 38 1.11 39 1.12 8 1.88
4 0.647 0.633 0.501- 53 1.09 52 1.11 13 1.86 12 1.94
5 0.548 0.579 0.479- 55 1.10 56 1.16 57 1.20 12 1.88
6 0.603 0.773 0.504- 60 1.10 59 1.10 58 1.11 13 1.84
7 0.260 0.495 0.274- 18 1.55 17 1.70 2 1.90 1 1.90
8 0.159 0.538 0.233- 20 1.66 19 1.67 1 1.88 3 1.88
9 0.353 0.541 0.346- 43 1.45 42 1.54 25 1.78 18 1.80
10 0.446 0.481 0.359- 45 1.51 44 1.60 25 1.81 27 1.81
11 0.366 0.422 0.474- 47 1.43 46 1.45 26 1.69 25 1.81
12 0.608 0.570 0.442- 22 1.71 21 1.71 5 1.88 4 1.94
13 0.648 0.720 0.457- 24 1.65 23 1.70 6 1.84 4 1.86
14 0.642 0.418 0.445- 64 1.51 63 1.52 22 1.63 28 1.70
15 0.581 0.316 0.379- 65 1.51 30 1.54 66 1.58 28 1.73
16 0.574 0.367 0.572- 68 1.43 67 1.44 28 1.74 29 2.17
17 0.276 0.541 0.184- 33 1.08 7 1.70
18 0.297 0.508 0.346- 7 1.55 9 1.80
19 0.184 0.561 0.139- 40 0.98 8 1.67
20 0.122 0.599 0.250- 41 0.99 8 1.66
21 0.621 0.577 0.331- 54 1.01 12 1.71
22 0.626 0.493 0.474- 14 1.63 12 1.71
23 0.639 0.716 0.345- 61 0.95 13 1.70
24 0.697 0.757 0.468- 62 1.04 13 1.65
25 0.387 0.476 0.388- 9 1.78 10 1.81 11 1.81
26 0.340 0.465 0.555- 49 1.02 48 1.07 11 1.69
27 0.477 0.556 0.385- 51 1.05 50 1.22 10 1.81
28 0.598 0.367 0.466- 14 1.70 15 1.73 16 1.74
29 0.620 0.390 0.681- 69 0.48 70 0.59 16 2.17
30 0.614 0.261 0.352- 72 1.14 71 1.28 15 1.54
31 0.194 0.497 0.372- 1 1.10
32 0.213 0.580 0.342- 1 1.11
33 0.247 0.547 0.144- 17 1.08
34 0.257 0.381 0.327- 2 1.10
35 0.293 0.384 0.233- 2 1.10
36 0.234 0.381 0.217- 2 1.08
37 0.101 0.460 0.165- 3 1.10
38 0.115 0.436 0.278- 3 1.11
39 0.154 0.419 0.191- 3 1.12
40 0.167 0.584 0.092- 19 0.98
41 0.094 0.590 0.283- 20 0.99
42 0.367 0.556 0.249- 9 1.54
43 0.352 0.600 0.402- 9 1.45
44 0.467 0.420 0.414- 10 1.60
45 0.449 0.473 0.259- 10 1.51
46 0.335 0.376 0.432- 11 1.45
47 0.405 0.392 0.511- 11 1.43
48 0.306 0.481 0.549- 26 1.07
49 0.357 0.490 0.603- 26 1.02
50 0.487 0.580 0.313- 27 1.22
51 0.491 0.574 0.444- 27 1.05
52 0.646 0.636 0.574- 4 1.11
53 0.679 0.609 0.488- 4 1.09
54 0.627 0.627 0.321- 21 1.01
55 0.548 0.560 0.547- 5 1.10
56 0.518 0.555 0.440- 5 1.16
57 0.539 0.638 0.481- 5 1.20
58 0.603 0.823 0.472- 6 1.11
59 0.604 0.778 0.577- 6 1.10
60 0.571 0.748 0.484- 6 1.10
61 0.653 0.750 0.311- 23 0.95
62 0.699 0.796 0.514- 24 1.04
63 0.657 0.415 0.348- 14 1.52
64 0.682 0.399 0.499- 14 1.51
65 0.538 0.281 0.405- 15 1.51
66 0.572 0.359 0.293- 15 1.58
67 0.542 0.420 0.568- 16 1.44
68 0.556 0.301 0.580- 16 1.43
69 0.618 0.412 0.668- 29 0.48
70 0.628 0.366 0.665- 29 0.59
71 0.647 0.268 0.298- 30 1.28
72 0.630 0.221 0.395- 30 1.14
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.205201770 0.528714730 0.316343940
0.260097890 0.401001220 0.259031290
0.128619290 0.456189150 0.214966260
0.647198330 0.633426100 0.500673420
0.548087300 0.579166510 0.478500640
0.602928290 0.772568060 0.503523550
0.260486130 0.495087400 0.274097640
0.158842140 0.537697750 0.232681840
0.352545390 0.541024070 0.346144310
0.445731780 0.480553720 0.358720730
0.366077620 0.421749090 0.474317180
0.607869060 0.570219150 0.441727320
0.647944400 0.720428600 0.456826820
0.641887670 0.418206080 0.444766360
0.581061550 0.315876880 0.379401670
0.574376100 0.367093380 0.572014690
0.276403120 0.541049990 0.184133840
0.296684190 0.507866990 0.346286770
0.184346550 0.561116420 0.138886920
0.122424360 0.598729190 0.250094370
0.621140500 0.577357850 0.330999220
0.626286420 0.492967000 0.474054390
0.638856480 0.715610410 0.345361210
0.697068280 0.756637860 0.468338010
0.387400730 0.476309340 0.387863540
0.339717250 0.464886490 0.555438420
0.476708180 0.555743690 0.384692760
0.598014400 0.366807000 0.466254580
0.619575030 0.389989380 0.680962870
0.614350680 0.261281750 0.352091990
0.193836010 0.497207480 0.372153030
0.212768080 0.579752070 0.341938920
0.246796200 0.547165700 0.144108460
0.256597580 0.380843340 0.326778430
0.292507970 0.383674050 0.233486510
0.233909000 0.381493660 0.217475080
0.101462110 0.459666470 0.165471570
0.114667890 0.435824770 0.277839320
0.153790280 0.419298570 0.190658410
0.167279030 0.584076980 0.092394620
0.094359100 0.590296830 0.283135670
0.366887270 0.555913590 0.249266480
0.352294490 0.599881550 0.402357320
0.466542530 0.419777890 0.414202710
0.448500730 0.472879530 0.258571870
0.334820260 0.376204140 0.432121940
0.405189320 0.391600930 0.511272310
0.305893430 0.480978450 0.549221200
0.356961290 0.489879460 0.603295050
0.487421980 0.579873650 0.313465140
0.491055380 0.574495300 0.443793990
0.645668240 0.636463780 0.574361220
0.679337450 0.609481080 0.488211350
0.626531040 0.626725260 0.320573380
0.547642490 0.559564010 0.546812210
0.518434960 0.554832690 0.440344700
0.538945510 0.637728210 0.480845320
0.603137120 0.822604180 0.471612230
0.603938010 0.777665690 0.576796600
0.571361140 0.748272730 0.484054670
0.653015100 0.749775780 0.311145940
0.699070990 0.795573340 0.513693600
0.656738730 0.415160140 0.348179740
0.682335440 0.398776010 0.498818770
0.538214830 0.281327460 0.404958250
0.571759740 0.358721820 0.292762420
0.541890880 0.420234790 0.568187640
0.555620690 0.301375020 0.579759200
0.618318820 0.412115890 0.668175320
0.627664310 0.365856210 0.665163270
0.646807190 0.268030100 0.297709720
0.629773530 0.220880380 0.395438100
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)
0.20520177 0.52871473 0.31634394
0.26009789 0.40100122 0.25903129
0.12861929 0.45618915 0.21496626
0.64719833 0.63342610 0.50067342
0.54808730 0.57916651 0.47850064
0.60292829 0.77256806 0.50352355
0.26048613 0.49508740 0.27409764
0.15884214 0.53769775 0.23268184
0.35254539 0.54102407 0.34614431
0.44573178 0.48055372 0.35872073
0.36607762 0.42174909 0.47431718
0.60786906 0.57021915 0.44172732
0.64794440 0.72042860 0.45682682
0.64188767 0.41820608 0.44476636
0.58106155 0.31587688 0.37940167
0.57437610 0.36709338 0.57201469
0.27640312 0.54104999 0.18413384
0.29668419 0.50786699 0.34628677
0.18434655 0.56111642 0.13888692
0.12242436 0.59872919 0.25009437
0.62114050 0.57735785 0.33099922
0.62628642 0.49296700 0.47405439
0.63885648 0.71561041 0.34536121
0.69706828 0.75663786 0.46833801
0.38740073 0.47630934 0.38786354
0.33971725 0.46488649 0.55543842
0.47670818 0.55574369 0.38469276
0.59801440 0.36680700 0.46625458
0.61957503 0.38998938 0.68096287
0.61435068 0.26128175 0.35209199
0.19383601 0.49720748 0.37215303
0.21276808 0.57975207 0.34193892
0.24679620 0.54716570 0.14410846
0.25659758 0.38084334 0.32677843
0.29250797 0.38367405 0.23348651
0.23390900 0.38149366 0.21747508
0.10146211 0.45966647 0.16547157
0.11466789 0.43582477 0.27783932
0.15379028 0.41929857 0.19065841
0.16727903 0.58407698 0.09239462
0.09435910 0.59029683 0.28313567
0.36688727 0.55591359 0.24926648
0.35229449 0.59988155 0.40235732
0.46654253 0.41977789 0.41420271
0.44850073 0.47287953 0.25857187
0.33482026 0.37620414 0.43212194
0.40518932 0.39160093 0.51127231
0.30589343 0.48097845 0.54922120
0.35696129 0.48987946 0.60329505
0.48742198 0.57987365 0.31346514
0.49105538 0.57449530 0.44379399
0.64566824 0.63646378 0.57436122
0.67933745 0.60948108 0.48821135
0.62653104 0.62672526 0.32057338
0.54764249 0.55956401 0.54681221
0.51843496 0.55483269 0.44034470
0.53894551 0.63772821 0.48084532
0.60313712 0.82260418 0.47161223
0.60393801 0.77766569 0.57679660
0.57136114 0.74827273 0.48405467
0.65301510 0.74977578 0.31114594
0.69907099 0.79557334 0.51369360
0.65673873 0.41516014 0.34817974
0.68233544 0.39877601 0.49881877
0.53821483 0.28132746 0.40495825
0.57175974 0.35872182 0.29276242
0.54189088 0.42023479 0.56818764
0.55562069 0.30137502 0.57975920
0.61831882 0.41211589 0.66817532
0.62766431 0.36585621 0.66516327
0.64680719 0.26803010 0.29770972
0.62977353 0.22088038 0.39543810
position of ions in cartesian coordinates (Angst):
6.15605310 10.57429460 4.74515910
7.80293670 8.02002440 3.88546935
3.85857870 9.12378300 3.22449390
19.41594990 12.66852200 7.51010130
16.44261900 11.58333020 7.17750960
18.08784870 15.45136120 7.55285325
7.81458390 9.90174800 4.11146460
4.76526420 10.75395500 3.49022760
10.57636170 10.82048140 5.19216465
13.37195340 9.61107440 5.38081095
10.98232860 8.43498180 7.11475770
18.23607180 11.40438300 6.62590980
19.43833200 14.40857200 6.85240230
19.25663010 8.36412160 6.67149540
17.43184650 6.31753760 5.69102505
17.23128300 7.34186760 8.58022035
8.29209360 10.82099980 2.76200760
8.90052570 10.15733980 5.19430155
5.53039650 11.22232840 2.08330380
3.67273080 11.97458380 3.75141555
18.63421500 11.54715700 4.96498830
18.78859260 9.85934000 7.11081585
19.16569440 14.31220820 5.18041815
20.91204840 15.13275720 7.02507015
11.62202190 9.52618680 5.81795310
10.19151750 9.29772980 8.33157630
14.30124540 11.11487380 5.77039140
17.94043200 7.33614000 6.99381870
18.58725090 7.79978760 10.21444305
18.43052040 5.22563500 5.28137985
5.81508030 9.94414960 5.58229545
6.38304240 11.59504140 5.12908380
7.40388600 10.94331400 2.16162690
7.69792740 7.61686680 4.90167645
8.77523910 7.67348100 3.50229765
7.01727000 7.62987320 3.26212620
3.04386330 9.19332940 2.48207355
3.44003670 8.71649540 4.16758980
4.61370840 8.38597140 2.85987615
5.01837090 11.68153960 1.38591930
2.83077300 11.80593660 4.24703505
11.00661810 11.11827180 3.73899720
10.56883470 11.99763100 6.03535980
13.99627590 8.39555780 6.21304065
13.45502190 9.45759060 3.87857805
10.04460780 7.52408280 6.48182910
12.15567960 7.83201860 7.66908465
9.17680290 9.61956900 8.23831800
10.70883870 9.79758920 9.04942575
14.62265940 11.59747300 4.70197710
14.73166140 11.48990600 6.65690985
19.37004720 12.72927560 8.61541830
20.38012350 12.18962160 7.32317025
18.79593120 12.53450520 4.80860070
16.42927470 11.19128020 8.20218315
15.55304880 11.09665380 6.60517050
16.16836530 12.75456420 7.21267980
18.09411360 16.45208360 7.07418345
18.11814030 15.55331380 8.65194900
17.14083420 14.96545460 7.26082005
19.59045300 14.99551560 4.66718910
20.97212970 15.91146680 7.70540400
19.70216190 8.30320280 5.22269610
20.47006320 7.97552020 7.48228155
16.14644490 5.62654920 6.07437375
17.15279220 7.17443640 4.39143630
16.25672640 8.40469580 8.52281460
16.66862070 6.02750040 8.69638800
18.54956460 8.24231780 10.02262980
18.82992930 7.31712420 9.97744905
19.40421570 5.36060200 4.46564580
18.89320590 4.41760760 5.93157150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 1429 (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) : 0.1509145E+04 (-0.4426350E+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 = 14319.85734307
-Hartree energ DENC = -19772.62399492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17975084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03178662
eigenvalues EBANDS = -1108.15032176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.14451604 eV
energy without entropy = 1509.11272942 energy(sigma->0) = 1509.13392050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1247466E+04 (-0.1177635E+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 = 14319.85734307
-Hartree energ DENC = -19772.62399492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17975084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066063
eigenvalues EBANDS = -2355.63484533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.67886648 eV
energy without entropy = 261.62820585 energy(sigma->0) = 261.66197960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5904886E+03 (-0.5856572E+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 = 14319.85734307
-Hartree energ DENC = -19772.62399492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17975084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2946.08435708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.80971009 eV
energy without entropy = -328.82130590 energy(sigma->0) = -328.81357536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6730772E+02 (-0.6699899E+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 = 14319.85734307
-Hartree energ DENC = -19772.62399492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17975084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01810081
eigenvalues EBANDS = -3013.39858442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11743243 eV
energy without entropy = -396.13553324 energy(sigma->0) = -396.12346603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1442437E+01 (-0.1438817E+01)
number of electron 183.9999991 magnetization
augmentation part 8.5466153 magnetization
Broyden mixing:
rms(total) = 0.47033E+01 rms(broyden)= 0.46997E+01
rms(prec ) = 0.48764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -19772.62399492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17975084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02086098
eigenvalues EBANDS = -3014.84378167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55986951 eV
energy without entropy = -397.58073049 energy(sigma->0) = -397.56682317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5732612E+02 (-0.1691292E+02)
number of electron 183.9999987 magnetization
augmentation part 6.4724487 magnetization
Broyden mixing:
rms(total) = 0.21987E+01 rms(broyden)= 0.21975E+01
rms(prec ) = 0.22355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20220.64647166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60521876
PAW double counting = 10050.43077085 -9905.27757203
entropy T*S EENTRO = 0.02200740
eigenvalues EBANDS = -2530.46675602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23375403 eV
energy without entropy = -340.25576143 energy(sigma->0) = -340.24108983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3474298E+01 (-0.1571765E+01)
number of electron 183.9999987 magnetization
augmentation part 6.1679915 magnetization
Broyden mixing:
rms(total) = 0.10803E+01 rms(broyden)= 0.10797E+01
rms(prec ) = 0.11056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
1.2035 1.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20356.31251715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.36516597
PAW double counting = 14878.04345624 -14733.69515521
entropy T*S EENTRO = 0.02555922
eigenvalues EBANDS = -2398.28501420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.75945646 eV
energy without entropy = -336.78501568 energy(sigma->0) = -336.76797620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1390572E+01 (-0.1991321E+00)
number of electron 183.9999987 magnetization
augmentation part 6.2560298 magnetization
Broyden mixing:
rms(total) = 0.50135E+00 rms(broyden)= 0.50130E+00
rms(prec ) = 0.51999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.2512 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20421.85516532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.85784906
PAW double counting = 16740.21289713 -16596.14537172
entropy T*S EENTRO = 0.02572526
eigenvalues EBANDS = -2334.56386750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.36888442 eV
energy without entropy = -335.39460968 energy(sigma->0) = -335.37745951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6607875E+00 (-0.8232532E-01)
number of electron 183.9999989 magnetization
augmentation part 6.2167571 magnetization
Broyden mixing:
rms(total) = 0.10633E+00 rms(broyden)= 0.10617E+00
rms(prec ) = 0.12561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.2802 1.2131 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20512.50004438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47715499
PAW double counting = 18540.46778015 -18396.79718424
entropy T*S EENTRO = 0.02544043
eigenvalues EBANDS = -2247.48029250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.70809688 eV
energy without entropy = -334.73353731 energy(sigma->0) = -334.71657702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5413848E-01 (-0.2079887E-01)
number of electron 183.9999988 magnetization
augmentation part 6.2156515 magnetization
Broyden mixing:
rms(total) = 0.72206E-01 rms(broyden)= 0.72141E-01
rms(prec ) = 0.88848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.2590 1.4763 1.0178 1.0178 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20532.45480322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97529395
PAW double counting = 18586.81533014 -18443.09380284
entropy T*S EENTRO = 0.02157933
eigenvalues EBANDS = -2228.01660443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.65395840 eV
energy without entropy = -334.67553773 energy(sigma->0) = -334.66115151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2887959E-01 (-0.2588555E-02)
number of electron 183.9999988 magnetization
augmentation part 6.2154304 magnetization
Broyden mixing:
rms(total) = 0.47508E-01 rms(broyden)= 0.47497E-01
rms(prec ) = 0.63417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
2.2549 2.2549 1.0880 1.0880 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20547.61417468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25315265
PAW double counting = 18594.99313535 -18451.21460116
entropy T*S EENTRO = 0.02411813
eigenvalues EBANDS = -2213.16575776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.62507881 eV
energy without entropy = -334.64919694 energy(sigma->0) = -334.63311818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2114668E-01 (-0.4245640E-02)
number of electron 183.9999988 magnetization
augmentation part 6.2137378 magnetization
Broyden mixing:
rms(total) = 0.32262E-01 rms(broyden)= 0.32210E-01
rms(prec ) = 0.43679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.7075 2.4981 1.0883 1.0883 0.9714 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20571.61572573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65773539
PAW double counting = 18578.67820916 -18434.82840342
entropy T*S EENTRO = 0.02565916
eigenvalues EBANDS = -2189.62045536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.60393213 eV
energy without entropy = -334.62959129 energy(sigma->0) = -334.61248518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3671248E-02 (-0.2907927E-02)
number of electron 183.9999988 magnetization
augmentation part 6.2117320 magnetization
Broyden mixing:
rms(total) = 0.18909E-01 rms(broyden)= 0.18862E-01
rms(prec ) = 0.27989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
2.6496 2.6496 1.1055 1.1055 0.9081 0.9081 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20586.00215007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88345688
PAW double counting = 18577.56165698 -18433.68395006
entropy T*S EENTRO = 0.02447318
eigenvalues EBANDS = -2175.48279646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.60026088 eV
energy without entropy = -334.62473406 energy(sigma->0) = -334.60841861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7386723E-02 (-0.7077953E-03)
number of electron 183.9999988 magnetization
augmentation part 6.2099847 magnetization
Broyden mixing:
rms(total) = 0.13643E-01 rms(broyden)= 0.13636E-01
rms(prec ) = 0.21538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
3.2202 2.4899 1.2309 1.2309 0.9794 0.9794 0.9009 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20592.62732193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93913294
PAW double counting = 18563.90859572 -18420.02585694
entropy T*S EENTRO = 0.02435362
eigenvalues EBANDS = -2168.92559969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.60764761 eV
energy without entropy = -334.63200123 energy(sigma->0) = -334.61576548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1032744E-01 (-0.3291863E-03)
number of electron 183.9999988 magnetization
augmentation part 6.2090485 magnetization
Broyden mixing:
rms(total) = 0.88223E-02 rms(broyden)= 0.88193E-02
rms(prec ) = 0.14233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
4.0487 2.5753 2.1660 1.0789 1.0789 0.9307 0.8864 0.8864 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20603.04567277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03288333
PAW double counting = 18548.48917763 -18404.59400855
entropy T*S EENTRO = 0.02415087
eigenvalues EBANDS = -2158.62355424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.61797505 eV
energy without entropy = -334.64212592 energy(sigma->0) = -334.62602534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1314595E-01 (-0.4002711E-03)
number of electron 183.9999988 magnetization
augmentation part 6.2083597 magnetization
Broyden mixing:
rms(total) = 0.54499E-02 rms(broyden)= 0.54473E-02
rms(prec ) = 0.81892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
5.3827 2.6058 2.3335 1.3945 1.0633 1.0633 0.9478 0.9246 0.9246 0.7986
0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20612.78059484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09802374
PAW double counting = 18536.42194408 -18392.52384156
entropy T*S EENTRO = 0.02393282
eigenvalues EBANDS = -2148.96963390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.63112099 eV
energy without entropy = -334.65505381 energy(sigma->0) = -334.63909860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1132858E-01 (-0.2199786E-03)
number of electron 183.9999988 magnetization
augmentation part 6.2086719 magnetization
Broyden mixing:
rms(total) = 0.40373E-02 rms(broyden)= 0.40341E-02
rms(prec ) = 0.53304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
5.7258 2.6718 2.3689 1.2355 1.1392 1.1392 1.0163 1.0163 0.8248 0.8248
0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20617.77847418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.11435088
PAW double counting = 18533.35952725 -18389.45939791
entropy T*S EENTRO = 0.02376573
eigenvalues EBANDS = -2144.00127001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.64244957 eV
energy without entropy = -334.66621531 energy(sigma->0) = -334.65037148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5412222E-02 (-0.3487492E-04)
number of electron 183.9999988 magnetization
augmentation part 6.2084417 magnetization
Broyden mixing:
rms(total) = 0.32774E-02 rms(broyden)= 0.32765E-02
rms(prec ) = 0.42192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
5.9979 2.6424 2.4703 1.2601 1.2029 1.2029 1.1252 1.1252 0.7956 0.7956
0.8685 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20618.80073842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.11110223
PAW double counting = 18536.73693411 -18392.83693226
entropy T*S EENTRO = 0.02360367
eigenvalues EBANDS = -2142.98087980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.64786180 eV
energy without entropy = -334.67146547 energy(sigma->0) = -334.65572969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5224135E-02 (-0.3268579E-04)
number of electron 183.9999988 magnetization
augmentation part 6.2084061 magnetization
Broyden mixing:
rms(total) = 0.19908E-02 rms(broyden)= 0.19895E-02
rms(prec ) = 0.27270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
7.0262 3.1963 2.3687 2.3687 1.0796 1.0796 1.1905 0.8028 0.8028 1.0024
1.0024 0.9840 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20619.57846309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.10612445
PAW double counting = 18542.08889579 -18398.18816042
entropy T*S EENTRO = 0.02339566
eigenvalues EBANDS = -2142.20392699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.65308593 eV
energy without entropy = -334.67648159 energy(sigma->0) = -334.66088448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4993338E-02 (-0.2830841E-04)
number of electron 183.9999988 magnetization
augmentation part 6.2083722 magnetization
Broyden mixing:
rms(total) = 0.13603E-02 rms(broyden)= 0.13598E-02
rms(prec ) = 0.17160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
7.2626 3.6327 2.3670 2.3670 1.1267 1.1267 1.3181 0.8003 0.8003 1.1355
1.0017 1.0017 0.9235 0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.30969250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09646715
PAW double counting = 18545.06410207 -18401.16274362
entropy T*S EENTRO = 0.02322033
eigenvalues EBANDS = -2141.46848137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.65807927 eV
energy without entropy = -334.68129960 energy(sigma->0) = -334.66581938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1626865E-02 (-0.9399770E-05)
number of electron 183.9999988 magnetization
augmentation part 6.2082929 magnetization
Broyden mixing:
rms(total) = 0.90277E-03 rms(broyden)= 0.90218E-03
rms(prec ) = 0.11636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
7.6324 4.0603 2.3686 2.3686 1.3542 1.3542 1.0765 1.0765 0.8024 0.8024
1.0303 1.0303 0.9601 0.9193 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.49501141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09427009
PAW double counting = 18545.11053689 -18401.20941458
entropy T*S EENTRO = 0.02311356
eigenvalues EBANDS = -2141.28224936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.65970613 eV
energy without entropy = -334.68281970 energy(sigma->0) = -334.66741066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1173988E-02 (-0.4539461E-05)
number of electron 183.9999988 magnetization
augmentation part 6.2082451 magnetization
Broyden mixing:
rms(total) = 0.70001E-03 rms(broyden)= 0.69964E-03
rms(prec ) = 0.86192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.8435 4.4886 2.5052 2.5052 1.5674 1.5674 1.1067 1.1067 0.8007 0.8007
0.9097 0.9097 1.0224 1.0224 1.0144 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.57210937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09112734
PAW double counting = 18544.70851671 -18400.80763847
entropy T*S EENTRO = 0.02306739
eigenvalues EBANDS = -2141.20289239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66088012 eV
energy without entropy = -334.68394751 energy(sigma->0) = -334.66856925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6024579E-03 (-0.1888896E-05)
number of electron 183.9999988 magnetization
augmentation part 6.2082607 magnetization
Broyden mixing:
rms(total) = 0.40098E-03 rms(broyden)= 0.40085E-03
rms(prec ) = 0.51991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
8.2558 4.9057 2.6510 2.6510 1.7656 1.4778 1.1130 1.1130 1.2355 0.8019
0.8019 1.0318 1.0318 1.0019 1.0019 0.9070 0.9070 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.65312207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09114832
PAW double counting = 18544.49181900 -18400.59065597
entropy T*S EENTRO = 0.02307378
eigenvalues EBANDS = -2141.12279431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66148258 eV
energy without entropy = -334.68455636 energy(sigma->0) = -334.66917384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3622289E-03 (-0.1591141E-05)
number of electron 183.9999988 magnetization
augmentation part 6.2082799 magnetization
Broyden mixing:
rms(total) = 0.33786E-03 rms(broyden)= 0.33756E-03
rms(prec ) = 0.40051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
8.4013 5.0787 2.9570 2.5966 2.1133 1.1536 1.1536 1.2623 1.2623 0.8025
0.8025 1.1535 1.1535 0.9138 0.9138 0.9808 0.9808 1.0039 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.68718546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09085413
PAW double counting = 18543.86868232 -18399.96744664
entropy T*S EENTRO = 0.02308213
eigenvalues EBANDS = -2141.08887996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66184481 eV
energy without entropy = -334.68492694 energy(sigma->0) = -334.66953885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1640833E-03 (-0.5696939E-06)
number of electron 183.9999988 magnetization
augmentation part 6.2082713 magnetization
Broyden mixing:
rms(total) = 0.19884E-03 rms(broyden)= 0.19875E-03
rms(prec ) = 0.24434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
8.5520 5.5832 3.1375 2.6119 2.2311 1.4390 1.4390 1.1310 1.1310 0.8024
0.8024 1.1583 1.1583 1.1989 0.9044 0.9044 1.0110 1.0110 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.70131520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09107219
PAW double counting = 18543.64299581 -18399.74184505
entropy T*S EENTRO = 0.02307383
eigenvalues EBANDS = -2141.07503914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66200889 eV
energy without entropy = -334.68508272 energy(sigma->0) = -334.66970017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8793453E-04 (-0.4159090E-06)
number of electron 183.9999988 magnetization
augmentation part 6.2082537 magnetization
Broyden mixing:
rms(total) = 0.20155E-03 rms(broyden)= 0.20147E-03
rms(prec ) = 0.22480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
8.6266 5.7733 3.4069 2.6230 2.3099 1.1886 1.1886 1.5113 1.5113 1.2168
1.2168 0.8023 0.8023 1.1518 0.9557 0.9557 0.9355 0.9355 1.0105 1.0105
0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.71035096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09091465
PAW double counting = 18543.74107502 -18399.84000280
entropy T*S EENTRO = 0.02306558
eigenvalues EBANDS = -2141.06584699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66209683 eV
energy without entropy = -334.68516241 energy(sigma->0) = -334.66978535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4274239E-04 (-0.1924496E-06)
number of electron 183.9999988 magnetization
augmentation part 6.2082545 magnetization
Broyden mixing:
rms(total) = 0.78947E-04 rms(broyden)= 0.78893E-04
rms(prec ) = 0.98687E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
8.7604 6.2178 3.7983 2.5446 2.5446 1.8532 1.4267 1.4267 1.1533 1.1533
1.4440 1.2609 0.8023 0.8023 1.0131 1.0131 0.9604 0.9604 0.9324 0.9324
0.9170 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.71980031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09092942
PAW double counting = 18543.79576408 -18399.89466451
entropy T*S EENTRO = 0.02306840
eigenvalues EBANDS = -2141.05648530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66213957 eV
energy without entropy = -334.68520797 energy(sigma->0) = -334.66982903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2529094E-04 (-0.2094478E-06)
number of electron 183.9999988 magnetization
augmentation part 6.2082713 magnetization
Broyden mixing:
rms(total) = 0.16807E-03 rms(broyden)= 0.16799E-03
rms(prec ) = 0.17677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
8.7616 6.2561 3.7893 2.5422 2.5422 1.8070 1.5388 1.2895 1.2895 1.1547
1.1547 1.1698 0.8022 0.8022 1.0074 1.0074 0.9154 0.9240 0.9240 0.9022
0.9022 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.72681095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09091563
PAW double counting = 18543.84321953 -18399.94210393
entropy T*S EENTRO = 0.02306897
eigenvalues EBANDS = -2141.04950278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66216486 eV
energy without entropy = -334.68523383 energy(sigma->0) = -334.66985452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2621084E-05 (-0.4877436E-07)
number of electron 183.9999988 magnetization
augmentation part 6.2082713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14319.85734307
-Hartree energ DENC = -20620.72652679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09094121
PAW double counting = 18543.83367192 -18399.93258393
entropy T*S EENTRO = 0.02306628
eigenvalues EBANDS = -2141.04978484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.66216748 eV
energy without entropy = -334.68523376 energy(sigma->0) = -334.66985624
--------------------------------------------------------------------------------------------------------
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 -57.4729 2 -57.2491 3 -57.8273 4 -57.6625 5 -57.7702
6 -58.0178 7 -92.7115 8 -93.4246 9 -93.5191 10 -93.3639
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31 -41.5692 32 -41.4009 33 -42.2593 34 -41.1215 35 -41.0251
36 -41.2862 37 -41.5655 38 -41.5630 39 -41.4617 40 -44.5934
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66 -39.5774 67 -40.6447 68 -40.8612 69 -71.6956 70 -61.8483
71 -42.3613 72 -42.8250
E-fermi : -4.9973 XC(G=0): -1.0355 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.8141 2.00000
4 -24.3644 2.00000
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89 -5.6703 2.00002
90 -5.6088 2.00013
91 -5.3075 2.05068
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128 1.0178 0.00000
129 1.0493 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
10.172 13.526 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.526 17.985 0.001 0.004 -0.002 -0.005 -0.014 0.006
0.001 0.001 -4.311 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.308 0.001 -0.003 8.431 -0.001
-0.001 -0.002 -0.003 0.001 -4.304 0.005 -0.001 8.425
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0.004 0.006 0.005 -0.001 8.425 -0.010 0.002 -18.623
total augmentation occupancy for first ion, spin component: 1
7.104 -2.988 0.075 0.210 -0.031 0.011 0.032 -0.005
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0.075 -0.062 1.575 -0.009 0.003 0.136 -0.004 0.006
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0.032 -0.017 -0.004 0.128 -0.002 -0.001 0.011 -0.000
-0.005 0.003 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 5150.05931 3905.79930 5263.98680 531.10395 -455.19875 1468.54651
Hartree 7116.27490 5950.19305 7554.26073 487.73166 -385.19605 1398.05677
E(xc) -724.47737 -725.42276 -724.52013 0.50491 -0.46817 0.27962
Local -14258.15570-11750.68365-14775.76285 -1038.31960 806.53231 -2868.97470
n-local -64.86394 -63.26147 -70.61420 -3.92119 0.95425 -2.06289
augment 11.45425 9.74546 10.77683 0.15356 1.14215 0.09101
Kinetic 2753.04426 2766.42901 2723.72663 -9.07861 25.18120 -2.29531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9015332 105.5616884 -5.3834510 -31.8253189 -7.0530574 -6.3589942
in kB -0.6945498 18.7920605 -0.9583603 -5.6655338 -1.2555832 -1.1320263
external PRESSURE = 5.7130501 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15605 10.57429 4.74516 -0.235962 0.270136 -0.408531
7.80294 8.02002 3.88547 0.413263 0.696851 0.309549
3.85858 9.12378 3.22449 0.337543 -0.253417 0.083816
19.41595 12.66852 7.51010 -0.529726 -0.301277 -0.230080
16.44262 11.58333 7.17751 0.504624 2.081789 0.494440
18.08785 15.45136 7.55285 -0.303519 0.321257 0.004175
7.81458 9.90175 4.11146 -1.763951 -0.221575 -2.752166
4.76526 10.75395 3.49023 -0.016091 -0.492383 0.120503
10.57636 10.82048 5.19216 -1.371997 -2.359776 -0.896646
13.37195 9.61107 5.38081 -0.215699 -0.267286 1.335973
10.98233 8.43498 7.11476 0.229947 1.539748 -1.348906
18.23607 11.40438 6.62591 1.195813 -0.623703 -0.239525
19.43833 14.40857 6.85240 -0.165418 -0.381765 -0.392951
19.25663 8.36412 6.67150 1.291451 0.575173 -0.404042
17.43185 6.31754 5.69103 -5.406458 4.984915 0.402032
17.23128 7.34187 8.58022 0.976040 0.694633 1.194725
8.29209 10.82100 2.76201 -3.037661 -0.444404 -1.174736
8.90053 10.15734 5.19430 4.908699 1.733503 2.562415
5.53040 11.22233 2.08330 0.039482 0.231471 -0.538551
3.67273 11.97458 3.75142 -0.951831 0.123685 0.653406
18.63422 11.54716 4.96499 -0.581615 0.935855 1.379021
18.78859 9.85934 7.11082 -0.488923 1.734973 -0.287237
19.16569 14.31221 5.18042 -0.224247 -0.724768 0.837545
20.91205 15.13276 7.02507 0.648960 2.184033 1.754755
11.62202 9.52619 5.81795 0.519547 0.524490 -0.105674
10.19152 9.29773 8.33158 -2.243562 0.660308 0.463886
14.30125 11.11487 5.77039 -2.398300 -0.100099 -5.682291
17.94043 7.33614 6.99382 0.072623 -0.236306 0.673874
18.58725 7.79979 10.21444 -29.765406 -107.694837 112.163441
18.43052 5.22564 5.28138 10.807048 -7.843761 -3.576627
5.81508 9.94415 5.58230 -0.032142 0.081863 0.082287
6.38304 11.59504 5.12908 -0.061965 -0.316223 0.003168
7.40389 10.94331 2.16163 2.469858 -0.108906 1.623119
7.69793 7.61687 4.90168 -0.090179 -0.189975 0.060363
8.77524 7.67348 3.50230 -0.040521 0.065921 -0.047576
7.01727 7.62987 3.26213 -0.545492 -0.309533 -0.438544
3.04386 9.19333 2.48207 0.147088 0.002034 0.080809
3.44004 8.71650 4.16759 0.071265 0.111253 -0.215074
4.61371 8.38597 2.85988 -0.413554 0.210505 0.099375
5.01837 11.68154 1.38592 0.179810 -0.233442 0.392537
2.83077 11.80594 4.24704 0.962956 0.079068 -0.511721
11.00662 11.11827 3.73900 -0.247192 -0.034676 0.849176
10.56883 11.99763 6.03536 -0.123041 0.594031 0.382230
13.99628 8.39556 6.21304 -0.443090 1.066065 -0.852021
13.45502 9.45759 3.87858 0.207319 0.132053 0.417527
10.04461 7.52408 6.48183 -0.405088 -0.500039 -0.170954
12.15568 7.83202 7.66908 0.842256 -0.657179 0.449049
9.17680 9.61957 8.23832 1.923102 -0.526080 0.234491
10.70884 9.79759 9.04943 -0.181081 0.058484 0.002265
14.62266 11.59747 4.70198 -0.884160 -1.330202 4.443026
14.73166 11.48991 6.65691 -3.754336 1.354043 -1.092672
19.37005 12.72928 8.61542 -0.390683 -0.139116 -0.159708
20.38012 12.18962 7.32317 0.458285 -0.009693 -0.215702
18.79593 12.53451 4.80860 -0.041995 -0.973236 -0.119089
16.42927 11.19128 8.20218 -0.000599 0.182606 0.335969
15.55305 11.09665 6.60517 5.581783 -1.319893 0.529783
16.16837 12.75456 7.21268 0.652375 -2.188189 0.099011
18.09411 16.45208 7.07418 -0.026917 -0.174617 0.243114
18.11814 15.55331 8.65195 -0.069826 0.038501 -0.176702
17.14083 14.96545 7.26082 -0.049356 0.124264 0.179348
19.59045 14.99552 4.66719 0.374261 0.573323 -0.562243
20.97213 15.91147 7.70540 -0.170602 -1.987161 -1.734237
19.70216 8.30320 5.22270 -0.332284 -0.086249 0.282107
20.47006 7.97552 7.48228 -0.267702 0.123602 -0.020668
16.14644 5.62655 6.07437 0.128753 0.263147 0.214092
17.15279 7.17444 4.39144 0.249198 -0.504463 1.085482
16.25673 8.40470 8.52281 -0.628051 0.664382 0.513129
16.66862 6.02750 8.69639 -0.435961 -0.940852 0.518778
18.54956 8.24232 10.02263 -13.722301 187.218798 -77.749544
18.82993 7.31712 9.97745 42.707536 -80.033068 -36.784620
19.40422 5.36060 4.46565 -4.060746 -0.166126 3.064819
18.89321 4.41761 5.93157 -1.781652 2.437512 -1.729574
-----------------------------------------------------------------------------------
total drift: 0.044295 0.019962 0.021805
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -334.6621674815 eV
energy without entropy= -334.6852337619 energy(sigma->0) = -334.66985624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.478 0.013 2.161
2 0.673 1.508 0.018 2.199
3 0.670 1.489 0.017 2.175
4 0.671 1.479 0.013 2.163
5 0.675 1.456 0.015 2.147
6 0.672 1.507 0.017 2.196
7 0.675 0.987 0.363 2.025
8 0.671 0.953 0.319 1.943
9 0.677 0.896 0.204 1.777
10 0.668 0.898 0.194 1.760
11 0.688 1.004 0.241 1.933
12 0.660 0.885 0.277 1.822
13 0.677 0.968 0.322 1.967
14 0.676 0.982 0.291 1.949
15 0.694 1.060 0.320 2.074
16 0.704 0.929 0.174 1.806
17 1.254 2.871 0.009 4.134
18 1.241 2.960 0.006 4.207
19 1.240 2.953 0.009 4.203
20 1.244 2.937 0.010 4.190
21 1.252 2.896 0.010 4.158
22 1.235 2.960 0.005 4.199
23 1.242 2.957 0.010 4.209
24 1.247 2.913 0.009 4.169
25 0.974 2.141 0.005 3.121
26 0.956 2.236 0.012 3.204
27 0.970 2.130 0.010 3.110
28 0.978 2.225 0.007 3.209
29 1.176 2.825 0.040 4.041
30 0.980 2.163 0.010 3.153
31 0.160 0.002 0.000 0.162
32 0.157 0.002 0.000 0.159
33 0.126 0.004 0.000 0.130
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.167 0.002 0.000 0.170
37 0.161 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.158 0.002 0.000 0.160
40 0.151 0.005 0.000 0.157
41 0.148 0.005 0.000 0.153
42 0.144 0.001 0.000 0.144
43 0.156 0.001 0.000 0.156
44 0.140 0.000 0.000 0.140
45 0.147 0.001 0.000 0.148
46 0.156 0.001 0.000 0.157
47 0.159 0.001 0.000 0.160
48 0.147 0.003 0.000 0.151
49 0.160 0.004 0.000 0.165
50 0.121 0.002 0.000 0.123
51 0.153 0.005 0.000 0.159
52 0.158 0.002 0.000 0.160
53 0.161 0.002 0.000 0.163
54 0.140 0.005 0.000 0.146
55 0.161 0.002 0.000 0.164
56 0.154 0.004 0.000 0.159
57 0.145 0.001 0.000 0.146
58 0.160 0.002 0.000 0.162
59 0.160 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.159 0.006 0.000 0.166
62 0.137 0.004 0.000 0.141
63 0.149 0.001 0.000 0.149
64 0.150 0.001 0.000 0.151
65 0.150 0.001 0.000 0.151
66 0.142 0.000 0.000 0.142
67 0.156 0.001 0.000 0.156
68 0.157 0.001 0.000 0.157
69 0.482 0.033 0.003 0.517
70 0.394 0.024 0.002 0.420
71 0.114 0.001 0.000 0.115
72 0.134 0.002 0.000 0.137
--------------------------------------------------
tot 33.73 55.80 2.96 92.48
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 680.847
User time (sec): 610.064
System time (sec): 70.783
Elapsed time (sec): 682.241
Maximum memory used (kb): 1292364.
Average memory used (kb): N/A
Minor page faults: 361456
Major page faults: 0
Voluntary context switches: 12676